From 4ee751722be78d84c5fa024c6a5626c5812c942a Mon Sep 17 00:00:00 2001 From: james Date: Tue, 20 Sep 2022 21:23:13 +0100 Subject: [PATCH 1/3] Mini OCP from arrow --- cdvae/common/data_utils.py | 46 + cdvae/common/parse.py | 36 + cdvae/pl_data/dataset.py | 24 +- conf/data/ocp.yaml | 67 + conf/ocp.yaml | 29 + data/ocp/README.md | 36 + data/ocp/test.csv | 14285 ++++++++++++++++++++ data/ocp/train.arrow | Bin 0 -> 5707514 bytes data/ocp/train.csv | 25559 +++++++++++++++++++++++++++++++++++ data/ocp/val.csv | 16472 ++++++++++++++++++++++ 10 files changed, 56551 insertions(+), 3 deletions(-) create mode 100644 cdvae/common/parse.py create mode 100644 conf/data/ocp.yaml create mode 100644 conf/ocp.yaml create mode 100644 data/ocp/README.md create mode 100644 data/ocp/test.csv create mode 100644 data/ocp/train.arrow create mode 100644 data/ocp/train.csv create mode 100644 data/ocp/val.csv diff --git a/cdvae/common/data_utils.py b/cdvae/common/data_utils.py index 413a328c9..d37eb0181 100644 --- a/cdvae/common/data_utils.py +++ b/cdvae/common/data_utils.py @@ -5,22 +5,27 @@ import copy import itertools +from ase import Atoms from pymatgen.core.structure import Structure from pymatgen.core.lattice import Lattice from pymatgen.analysis.graphs import StructureGraph from pymatgen.analysis import local_env from networkx.algorithms.components import is_connected +from pymatgen.io.ase import AseAtomsAdaptor from sklearn.metrics import accuracy_score, recall_score, precision_score from torch_scatter import scatter from p_tqdm import p_umap +import pyarrow as pa # Tensor of unit cells. Assumes 27 cells in -1, 0, 1 offsets in the x and y dimensions # Note that differing from OCP, we have 27 offsets here because we are in 3D +from common.parse import atoms_json_loads + OFFSET_LIST = [ [-1, -1, -1], [-1, -1, 0], @@ -87,7 +92,11 @@ def build_crystal(crystal_str, niggli=True, primitive=False): """Build crystal from cif string.""" crystal = Structure.from_str(crystal_str, fmt='cif') + return get_crystal_from_structure(crystal, niggli, primitive) + +def get_crystal_from_structure(crystal, niggli=True, primitive=False): + """Build crystal from cif string.""" if primitive: crystal = crystal.get_primitive_structure() @@ -681,6 +690,43 @@ def process_one(row, niggli, primitive, graph_method, prop_list): return ordered_results +def preprocess_arrow(input_file, num_workers, niggli, primitive, graph_method, + prop_list): + table = pa.RecordBatchFileReader(pa.OSFile(input_file, 'rb')).read_all() + df = table.to_pandas() + + def process_one(row, niggli, primitive, graph_method, prop_list): + crystal_str = row['atoms_json'] + atoms = Atoms.fromdict(atoms_json_loads(crystal_str)) + structure = AseAtomsAdaptor.get_structure(atoms) + crystal = get_crystal_from_structure( + structure, niggli=niggli, primitive=primitive) + graph_arrays = build_crystal_graph(crystal, graph_method) + properties = {k: row[k] for k in prop_list if k in row.keys()} + result_dict = { + 'mp_id': row['key'], + 'cif': crystal_str, + 'graph_arrays': graph_arrays, + } + result_dict.update(properties) + return result_dict + + unordered_results = p_umap( + process_one, + [df.iloc[idx] for idx in range(len(df))], + [niggli] * len(df), + [primitive] * len(df), + [graph_method] * len(df), + [prop_list] * len(df), + num_cpus=num_workers) + + mpid_to_results = {result['mp_id']: result for result in unordered_results} + ordered_results = [mpid_to_results[df.iloc[idx]['material_id']] + for idx in range(len(df))] + + return ordered_results + + def preprocess_tensors(crystal_array_list, niggli, primitive, graph_method): def process_one(batch_idx, crystal_array, niggli, primitive, graph_method): frac_coords = crystal_array['frac_coords'] diff --git a/cdvae/common/parse.py b/cdvae/common/parse.py new file mode 100644 index 000000000..2d3331335 --- /dev/null +++ b/cdvae/common/parse.py @@ -0,0 +1,36 @@ +from typing import Any, Dict, TextIO + +import numpy as np +import json + +from ase import Atoms + + +def atom_json_default(obj: Any) -> Dict: + if hasattr(obj, "todict"): + return obj.todict() + if isinstance(obj, np.ndarray): + return {"_np": True, "_d": obj.tolist()} + raise TypeError + + +def atom_object_hook(dct: Dict) -> Any: + if "_np" in dct: + return np.array(dct["_d"]) + return dct + + +def atoms_json_dump(atoms: Atoms, file_obj: TextIO) -> None: + return json.dump(atoms, file_obj, default=atom_json_default) + + +def atoms_json_dumps(atoms: Atoms) -> str: + return json.dumps(atoms, default=atom_json_default) + + +def atoms_json_load(file_obj: TextIO) -> Atoms: + return Atoms.fromdict(json.load(file_obj, object_hook=atom_object_hook)) + + +def atoms_json_loads(s: str) -> Atoms: + return json.loads(s, object_hook=atom_object_hook) diff --git a/cdvae/pl_data/dataset.py b/cdvae/pl_data/dataset.py index 43ca86873..3357d637b 100644 --- a/cdvae/pl_data/dataset.py +++ b/cdvae/pl_data/dataset.py @@ -1,15 +1,18 @@ +from typing import Callable + import hydra import omegaconf import torch import pandas as pd from omegaconf import ValueNode from torch.utils.data import Dataset +import pyarrow as pa from torch_geometric.data import Data from cdvae.common.utils import PROJECT_ROOT from cdvae.common.data_utils import ( - preprocess, preprocess_tensors, add_scaled_lattice_prop) + preprocess, preprocess_tensors, add_scaled_lattice_prop, preprocess_arrow) class CrystDataset(Dataset): @@ -21,14 +24,14 @@ def __init__(self, name: ValueNode, path: ValueNode, super().__init__() self.path = path self.name = name - self.df = pd.read_csv(path) + self.df = self.load_path(path) self.prop = prop self.niggli = niggli self.primitive = primitive self.graph_method = graph_method self.lattice_scale_method = lattice_scale_method - self.cached_data = preprocess( + self.cached_data = self.preprocess( self.path, preprocess_workers, niggli=self.niggli, @@ -72,6 +75,21 @@ def __getitem__(self, index): def __repr__(self) -> str: return f"CrystDataset({self.name=}, {self.path=})" + def load_path(self, path): + return pd.read_csv(path) + + def preprocess(self, *args, **kwargs): + return preprocess(*args, **kwargs) + + +class ArrowCrystDataset(CrystDataset): + def load_path(self, path): + table = pa.RecordBatchFileReader(pa.OSFile('/Users/james/Downloads/ocp-2020', 'rb')).read_all() + return table + + def preprocess(self, *args, **kwargs): + return preprocess_arrow(*args, **kwargs) + class TensorCrystDataset(Dataset): def __init__(self, crystal_array_list, niggli, primitive, diff --git a/conf/data/ocp.yaml b/conf/data/ocp.yaml new file mode 100644 index 000000000..4303f7ed0 --- /dev/null +++ b/conf/data/ocp.yaml @@ -0,0 +1,67 @@ +root_path: ${oc.env:PROJECT_ROOT}/data/ocp +prop: energy_per_atom +num_targets: 1 +# prop: scaled_lattice +# num_targets: 6 +niggli: true +primitive: false +graph_method: crystalnn +lattice_scale_method: scale_length +preprocess_workers: 3 +readout: mean +max_atoms: 24 +otf_graph: false +eval_model_name: carbon + + +train_max_epochs: 80 +early_stopping_patience: 100000 +teacher_forcing_max_epoch: 1000 + + +datamodule: + _target_: cdvae.pl_data.datamodule.CrystDataModule + + datasets: + train: + _target_: cdvae.pl_data.dataset.ArrowCrystDataset + name: Formation energy train + path: ${data.root_path}/train.arrow + prop: ${data.prop} + niggli: ${data.niggli} + primitive: ${data.primitive} + graph_method: ${data.graph_method} + lattice_scale_method: ${data.lattice_scale_method} + preprocess_workers: ${data.preprocess_workers} + + val: + - _target_: cdvae.pl_data.dataset.CrystDataset + name: Formation energy val + path: ${data.root_path}/val.csv + prop: ${data.prop} + niggli: ${data.niggli} + primitive: ${data.primitive} + graph_method: ${data.graph_method} + lattice_scale_method: ${data.lattice_scale_method} + preprocess_workers: ${data.preprocess_workers} + + test: + - _target_: cdvae.pl_data.dataset.CrystDataset + name: Formation energy test + path: ${data.root_path}/test.csv + prop: ${data.prop} + niggli: ${data.niggli} + primitive: ${data.primitive} + graph_method: ${data.graph_method} + lattice_scale_method: ${data.lattice_scale_method} + preprocess_workers: ${data.preprocess_workers} + + num_workers: + train: 2 + val: 2 + test: 2 + + batch_size: + train: 32 + val: 32 + test: 32 diff --git a/conf/ocp.yaml b/conf/ocp.yaml new file mode 100644 index 000000000..649a04aed --- /dev/null +++ b/conf/ocp.yaml @@ -0,0 +1,29 @@ +expname: test + +# metadata specialised for each experiment +core: + version: 0.0.1 + tags: + - ${now:%Y-%m-%d} + +hydra: + run: + dir: ${oc.env:HYDRA_JOBS}/singlerun/${now:%Y-%m-%d}/${expname}/ + + sweep: + dir: ${oc.env:HYDRA_JOBS}/multirun/${now:%Y-%m-%d}/${expname}/ + subdir: ${hydra.job.num}_${hydra.job.id} + + job: + env_set: + WANDB_START_METHOD: thread + WANDB_DIR: ${oc.env:WABDB_DIR} + +defaults: + - data: ocp + - model: vae_mini + - logging: offline + - optim: default + - train: cpu +# Decomment this parameter to get parallel job running + # - override hydra/launcher: joblib diff --git a/data/ocp/README.md b/data/ocp/README.md new file mode 100644 index 000000000..df3669087 --- /dev/null +++ b/data/ocp/README.md @@ -0,0 +1,36 @@ +# Carbon-24 + +Carbon-24 contains 10k carbon materials, which share the same composition, but have different structures. There is 1 element and the materials have 6 - 24 atoms in the unit cells. + +## What is in the dataset? + +Carbon-24 includes various carbon structures obtained via *ab initio* random structure searching (AIRSS) (Pickard & Needs, 2006; 2011) performed at 10 GPa. + +## Stabiity of curated materials + +The original dataset includes 101529 carbon structures, and we selected the 10% of the carbon structure with the lowest energy per atom to create Carbon-24. All 10153 structures are at local energy minimum after DFT relaxation. The most stable structure is diamond at 10 GPa. All remaining structures are thermodynamically unstable but may be kinetically stable. + +## Visualization of structures + +

+ +

+ +## Citation + +Please consider citing the following paper: + +``` +@misc{carbon2020data, + doi = {10.24435/MATERIALSCLOUD:2020.0026/V1}, + url = {https://archive.materialscloud.org/record/2020.0026/v1}, + author = {Pickard, Chris J.}, + keywords = {DFT, ab initio random structure searching, carbon}, + language = {en}, + title = {AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa}, + publisher = {Materials Cloud}, + year = {2020}, + copyright = {info:eu-repo/semantics/openAccess} +} +``` + diff --git a/data/ocp/test.csv b/data/ocp/test.csv new file mode 100644 index 000000000..52d578782 --- /dev/null +++ b/data/ocp/test.csv @@ -0,0 +1,14285 @@ +,material_id,cif,energy_per_atom +56,C-13927-8536-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48771000 +_cell_length_b 4.30363000 +_cell_length_c 5.56016000 +_cell_angle_alpha 104.97964000 +_cell_angle_beta 77.06501000 +_cell_angle_gamma 106.79140000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 54.33243883 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.86007107 0.12297792 0.62914364 1 + C C1 1 0.65759914 0.77315032 0.68003876 1 + C C2 1 0.86114629 0.37275763 0.87869956 1 + C C3 1 0.45811255 0.92338138 0.23013042 1 + C C4 1 0.05744759 0.72325121 0.83012158 1 + C C5 1 0.45920134 0.17311819 0.47941115 1 + C C6 1 0.25925505 0.57275469 0.27909055 1 + C C7 1 0.65814689 0.52269627 0.42920289 1 + C C8 1 0.26090263 0.32259584 0.02859926 1 + C C9 1 1.05746626 -0.02664955 0.08029058 1 +",-154.546684 +3900,C-72728-4135-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46118000 +_cell_length_b 3.39244000 +_cell_length_c 6.05929000 +_cell_angle_alpha 109.90329000 +_cell_angle_beta 101.73976000 +_cell_angle_gamma 111.21257000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.15237126 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.84733713 0.43336565 0.57499431 1 + C C1 1 0.31560848 0.49825035 0.44827578 1 + C C2 1 0.21879144 -0.01900675 0.77050618 1 + C C3 1 0.46091828 0.19097412 0.04609510 1 + C C4 1 0.68900580 0.04670480 0.64431275 1 + C C5 1 0.07267587 0.28879942 0.17280926 1 +",-154.1593995 +863,C-92152-5470-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48213000 +_cell_length_b 3.84597000 +_cell_length_c 4.48941000 +_cell_angle_alpha 89.94619000 +_cell_angle_beta 56.43797000 +_cell_angle_gamma 89.99924000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.71202137 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.62733303 0.08132258 0.43140573 1 + C C1 1 0.62729416 0.49146159 0.43184836 1 + C C2 1 0.89450393 0.78624597 0.16449912 1 + C C3 1 0.89053700 0.49121148 0.66853868 1 + C C4 1 0.62369749 0.78584823 0.93544367 1 + C C5 1 -0.10953841 0.08108264 0.66817004 1 +",-154.15883866666667 +4676,C-170380-2255-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48146000 +_cell_length_b 3.68944000 +_cell_length_c 4.84116000 +_cell_angle_alpha 111.46932000 +_cell_angle_beta 104.84280000 +_cell_angle_gamma 109.66017000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01530735 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57771759 0.23640335 0.38553361 1 + C C1 1 0.55454255 0.89186096 0.68282885 1 + C C2 1 0.59454512 0.47546081 0.17884258 1 + C C3 1 0.30300806 0.76278953 0.30932290 1 + C C4 1 0.26406766 0.17964345 0.81386444 1 + C C5 1 0.27983642 0.41867700 0.60717941 1 +",-154.31335816666666 +1157,C-193944-7687-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.39803000 +_cell_length_b 3.31211000 +_cell_length_c 5.33433000 +_cell_angle_alpha 81.62724000 +_cell_angle_beta 81.13780000 +_cell_angle_gamma 92.59687000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.54595642 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64978876 0.41003733 0.15457070 1 + C C1 1 0.82541939 0.28700003 0.72446888 1 + C C2 1 0.41806264 0.20403550 0.40644851 1 + C C3 1 1.01138337 0.76351775 1.13670866 1 + C C4 1 0.42394323 0.71707928 0.99929501 1 + C C5 1 0.08466865 0.86698593 0.39941688 1 + C C6 1 0.71261822 -0.00716241 0.55641372 1 + C C7 1 0.75509326 1.07516690 -0.00024515 1 + C C8 1 0.20729906 0.49160718 0.57408803 1 + C C9 1 0.51415604 0.61894840 0.72575196 1 +",-154.305662 +7189,C-145323-1843-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.96269000 +_cell_length_b 3.97234000 +_cell_length_c 4.25525000 +_cell_angle_alpha 94.59596000 +_cell_angle_beta 68.60786000 +_cell_angle_gamma 117.86036000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.63623235 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.84591804 0.48159465 0.22676639 1 + C C1 1 0.19333364 0.45774036 0.39300683 1 + C C2 1 0.88338195 0.49173080 0.57886480 1 + C C3 1 0.57366599 0.81476711 0.68558575 1 + C C4 1 0.90139689 0.84786298 0.71097830 1 + C C5 1 0.23790296 0.17991601 0.52872221 1 + C C6 1 0.85150453 0.84493262 0.09440008 1 + C C7 1 0.36067560 0.37020217 0.80087814 1 + C C8 1 0.07937328 0.29343067 0.10520697 1 + C C9 1 0.55871103 0.17596048 0.85090470 1 + C C10 1 0.52805644 0.81382425 0.33534113 1 + C C11 1 0.52491763 0.15761190 0.23295339 1 +",-154.08878833333333 +666,C-34623-4-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.39359000 +_cell_length_b 3.35675000 +_cell_length_c 5.73051000 +_cell_angle_alpha 108.27090000 +_cell_angle_beta 126.91852000 +_cell_angle_gamma 87.89646000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.56025477 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79790531 0.16201359 0.95244707 1 + C C1 1 0.17747796 0.60068424 0.16599495 1 + C C2 1 0.32154670 0.67414975 0.97583526 1 + C C3 1 0.65157270 0.56068019 0.45210538 1 + C C4 1 0.84445798 -0.06466839 0.16576116 1 + C C5 1 0.27097468 0.24001053 0.77101889 1 + C C6 1 0.94224030 0.26219830 0.45160505 1 + C C7 1 0.96286567 0.90370108 0.77088615 1 +",-154.20003125 +4631,C-73665-9416-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47580000 +_cell_length_b 4.18437000 +_cell_length_c 5.39280000 +_cell_angle_alpha 112.80279000 +_cell_angle_beta 117.33662000 +_cell_angle_gamma 90.00369000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.65541458 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43453636 0.43336320 0.21883186 1 + C C1 1 -0.23159428 0.47012092 0.55262568 1 + C C2 1 0.77950777 0.22625698 1.06415090 1 + C C3 1 0.42298787 0.04722050 0.70743597 1 + C C4 1 0.77988247 0.85645504 0.06443857 1 + C C5 1 -0.23170579 0.10018272 0.55245144 1 + C C6 1 0.43481744 0.80363056 0.21910407 1 + C C7 1 0.42301406 0.67719698 0.70752852 1 +",-154.4044075 +779,C-134173-4385-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43272000 +_cell_length_b 5.94168000 +_cell_length_c 6.42147000 +_cell_angle_alpha 98.26568000 +_cell_angle_beta 79.09601000 +_cell_angle_gamma 114.21849000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 82.89410179 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20591480 0.42138707 0.35319521 1 + C C1 1 0.73596688 0.68974133 0.82585859 1 + C C2 1 0.15047495 0.67672571 0.97070590 1 + C C3 1 0.65191817 0.04892966 0.71285986 1 + C C4 1 1.21596445 0.31897175 0.12804424 1 + C C5 1 0.31319627 0.91100023 0.11653154 1 + C C6 1 -0.10766364 0.31622099 0.76613189 1 + C C7 1 0.67798698 0.44585557 0.45775912 1 + C C8 1 0.02452346 0.92621103 0.72372420 1 + C C9 1 0.85442221 0.39897592 1.01167145 1 + C C10 1 0.56001265 0.44635042 0.69123923 1 + C C11 1 0.93074183 0.03832573 0.13711687 1 +",-154.21265250000002 +10116,C-170378-1288-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46048000 +_cell_length_b 3.39136000 +_cell_length_c 6.02985000 +_cell_angle_alpha 61.36061000 +_cell_angle_beta 78.19894000 +_cell_angle_gamma 68.79017000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.13836930 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19938973 0.61353469 0.55353839 1 + C C1 1 0.74191678 -0.07298768 0.15124869 1 + C C2 1 0.16435414 0.40398205 0.82920161 1 + C C3 1 0.56671430 0.47150019 -0.04418122 1 + C C4 1 0.71206438 0.71464254 0.42672168 1 + C C5 1 0.33903997 0.86014331 1.02441255 1 +",-154.15372566666667 +8273,C-96676-423-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43158000 +_cell_length_b 4.61919000 +_cell_length_c 4.02212000 +_cell_angle_alpha 84.22965000 +_cell_angle_beta 91.43712000 +_cell_angle_gamma 73.21275000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.96226713 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42985311 0.32452251 0.52563492 1 + C C1 1 0.64855744 0.88326425 0.07717034 1 + C C2 1 0.98316745 0.21497583 0.41268312 1 + C C3 1 0.76303380 0.65796694 0.85913778 1 + C C4 1 0.31603449 0.54893637 0.74492788 1 + C C5 1 0.09519341 0.99288630 0.19012925 1 +",-154.4508985 +8618,C-176687-5509-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48109000 +_cell_length_b 3.68943000 +_cell_length_c 4.84299000 +_cell_angle_alpha 57.37235000 +_cell_angle_beta 75.19026000 +_cell_angle_gamma 70.32609000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00262147 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68316953 0.36329055 0.10384485 1 + C C1 1 0.64431162 1.06848048 0.46899385 1 + C C2 1 0.10467535 0.65090808 0.97301816 1 + C C3 1 0.42290637 0.30722063 0.67533648 1 + C C4 1 0.22277668 0.78066932 0.60003611 1 + C C5 1 0.90341415 0.12472724 0.89700425 1 +",-154.3105075 +5557,C-157685-398-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48679000 +_cell_length_b 2.51547000 +_cell_length_c 10.79912000 +_cell_angle_alpha 110.22984000 +_cell_angle_beta 102.73381000 +_cell_angle_gamma 90.15350000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.59698856 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.07711349 0.11927885 0.74768078 1 + C C1 1 0.70747396 0.04748377 0.36932832 1 + C C2 1 0.54695407 0.84538734 0.23268195 1 + C C3 1 0.46421355 0.22579976 0.15204118 1 + C C4 1 0.21030865 0.32992896 0.88669728 1 + C C5 1 0.50854640 1.01008277 0.67568809 1 + C C6 1 0.78938600 0.45296297 -0.03107934 1 + C C7 1 0.79350189 0.67129936 0.45252160 1 + C C8 1 0.87720704 0.08909372 0.06032184 1 + C C9 1 0.37384016 0.79703219 0.53608040 1 +",-154.156844 +9287,C-176654-3153-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.61101000 +_cell_length_b 4.67002000 +_cell_length_c 3.67694000 +_cell_angle_alpha 66.61217000 +_cell_angle_beta 90.70358000 +_cell_angle_gamma 106.30151000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.24571561 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49526862 -0.07488728 0.23137856 1 + C C1 1 1.21502735 0.36951147 0.69608474 1 + C C2 1 0.33107917 0.60211354 0.89236887 1 + C C3 1 0.61109163 0.15731085 0.80267441 1 + C C4 1 0.49363468 0.92529279 0.60586419 1 + C C5 1 0.32923026 0.60230212 0.26702852 1 +",-154.09159483333335 +8862,C-136247-3248-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45350000 +_cell_length_b 3.41332000 +_cell_length_c 6.72471000 +_cell_angle_alpha 95.04477000 +_cell_angle_beta 57.02444000 +_cell_angle_gamma 68.66647000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.95479066 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17547307 0.42055114 0.35546351 1 + C C1 1 0.35506627 0.28011198 0.94877818 1 + C C2 1 0.70183275 0.19841133 0.07916597 1 + C C3 1 0.90005331 0.76652885 0.75744254 1 + C C4 1 0.24617082 0.68579004 0.88808385 1 + C C5 1 0.42650578 0.54293767 0.48124285 1 +",-154.11608883333335 +174,C-53804-8031-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37277000 +_cell_length_b 3.40857000 +_cell_length_c 4.27761000 +_cell_angle_alpha 76.79826000 +_cell_angle_beta 102.76194000 +_cell_angle_gamma 114.87932000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.99802399 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.07350811 -0.13448464 0.71304720 1 + C C1 1 0.47361167 0.07989550 -0.09699271 1 + C C2 1 0.85810396 0.46502236 0.90308089 1 + C C3 1 0.51535759 0.80812976 0.21033367 1 + C C4 1 -0.08492296 1.02277035 0.40063795 1 + C C5 1 0.12991423 0.42334346 0.21045509 1 +",-154.10693949999998 +2210,C-96669-7803-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42565000 +_cell_length_b 4.21448000 +_cell_length_c 4.21605000 +_cell_angle_alpha 89.93533000 +_cell_angle_beta 90.00287000 +_cell_angle_gamma 89.97897000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.10003072 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09015120 0.71995730 0.89742031 1 + C C1 1 0.58634798 0.28328807 0.46122143 1 + C C2 1 0.08638187 0.12760578 0.48859837 1 + C C3 1 0.59022349 0.69170749 0.05334127 1 + C C4 1 0.08815117 0.77955166 0.54951367 1 + C C5 1 0.58821910 0.63160501 0.40105155 1 +",-154.30385016666665 +8045,C-47644-8979-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46632000 +_cell_length_b 3.62566000 +_cell_length_c 6.63884000 +_cell_angle_alpha 94.29801000 +_cell_angle_beta 104.11976000 +_cell_angle_gamma 117.66355000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.75109985 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45915361 0.13498878 0.37137232 1 + C C1 1 0.96514771 0.16072848 0.74398466 1 + C C2 1 0.76364690 0.56818804 0.53077441 1 + C C3 1 0.46115946 0.84061873 0.53136593 1 + C C4 1 0.59907178 0.93383247 0.03301094 1 + C C5 1 -0.03177531 0.86658746 0.90402187 1 + C C6 1 0.66356396 0.43338310 0.74469948 1 + C C7 1 -0.17041461 0.06902474 0.24247490 1 +",-154.173385 +7138,C-134208-315-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48460000 +_cell_length_b 4.08676000 +_cell_length_c 4.67938000 +_cell_angle_alpha 96.68737000 +_cell_angle_beta 74.52731000 +_cell_angle_gamma 90.00781000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.45692522 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.92829528 0.61064932 0.45142589 1 + C C1 1 0.04110868 0.30414820 0.22072348 1 + C C2 1 0.75655144 0.54177268 0.79305287 1 + C C3 1 0.54038856 0.07791301 0.22245181 1 + C C4 1 0.21256676 0.37252390 0.87959251 1 + C C5 1 0.42966821 0.83550372 0.44901898 1 + C C6 1 0.70005325 0.89770748 0.90759404 1 + C C7 1 0.27251602 0.01699200 0.76388623 1 +",-154.36726875 +10131,C-157668-5131-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.07397000 +_cell_length_b 5.09630000 +_cell_length_c 5.57638000 +_cell_angle_alpha 79.56277000 +_cell_angle_beta 99.05648000 +_cell_angle_gamma 61.88295000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 72.74572411 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63705710 -0.01878030 0.59994655 1 + C C1 1 0.00458649 0.18404207 0.16939567 1 + C C2 1 0.43466416 0.95082358 0.37007278 1 + C C3 1 1.05899706 0.70737229 0.75265137 1 + C C4 1 0.26376109 0.73913266 0.98099377 1 + C C5 1 0.69497839 0.50605663 0.18078916 1 + C C6 1 0.55031666 0.19827436 0.72716095 1 + C C7 1 -0.06495401 1.06039164 -0.03066186 1 + C C8 1 0.15191351 0.49290362 0.62189758 1 + C C9 1 0.76502435 0.62970416 0.38142713 1 +",-154.182377 +9219,C-47620-4862-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43099000 +_cell_length_b 6.41497000 +_cell_length_c 5.76515000 +_cell_angle_alpha 85.43291000 +_cell_angle_beta 81.61679000 +_cell_angle_gamma 79.21357000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 87.24697324 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30584829 0.61605967 0.39089376 1 + C C1 1 0.46185350 0.13519234 -0.10988358 1 + C C2 1 -0.31435777 0.69030525 0.89038601 1 + C C3 1 0.12917159 0.80133028 -0.10980934 1 + C C4 1 1.19610478 0.83794572 0.39153263 1 + C C5 1 0.79556186 0.46838537 0.88982369 1 + C C6 1 0.35213482 0.35713183 -0.10994146 1 + C C7 1 0.63899232 0.94983759 0.39103072 1 + C C8 1 -0.02777451 0.28324124 0.39104610 1 + C C9 1 0.86248638 0.50512902 0.39128702 1 + C C10 1 0.52921672 0.17175763 0.39152156 1 + C C11 1 1.01890703 1.02327215 0.89067579 1 +",-154.46039333333331 +6936,C-176673-628-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.64185000 +_cell_length_b 3.49470000 +_cell_length_c 6.17106000 +_cell_angle_alpha 114.09937000 +_cell_angle_beta 72.82000000 +_cell_angle_gamma 121.45606000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.81580795 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75203756 0.78388509 0.81595222 1 + C C1 1 0.48058377 0.67161873 0.62365593 1 + C C2 1 0.21920257 0.96042718 0.72210546 1 + C C3 1 0.87056470 0.44592687 0.22606487 1 + C C4 1 0.81590223 -0.14349414 0.42477547 1 + C C5 1 0.60843227 0.13551228 1.01950900 1 + C C6 1 0.61953970 1.03429569 0.33168685 1 + C C7 1 0.48587826 0.37122222 0.92095476 1 + C C8 1 0.32736243 0.68142510 0.12762796 1 + C C9 1 0.26778071 0.14526350 0.52339039 1 +",-154.13897500000002 +243,C-96698-840-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46816000 +_cell_length_b 4.24270000 +_cell_length_c 8.46932000 +_cell_angle_alpha 100.28145000 +_cell_angle_beta 98.40140000 +_cell_angle_gamma 90.04600000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 86.29441579 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95909437 0.74962692 0.82735387 1 + C C1 1 -0.23894107 0.22374186 0.42144517 1 + C C2 1 0.18172999 0.79482408 0.27214631 1 + C C3 1 0.46311010 0.54228074 0.83659205 1 + C C4 1 0.55406743 0.65370849 0.02967537 1 + C C5 1 0.04769184 0.85872524 1.01582991 1 + C C6 1 0.38311649 0.32315216 0.67209752 1 + C C7 1 0.26677538 0.01392579 0.43262374 1 + C C8 1 0.35359429 -0.03395324 0.60830657 1 + C C9 1 0.84340372 0.44074312 0.58935978 1 + C C10 1 0.64833894 0.60491122 0.20979386 1 + C C11 1 0.13085009 1.08389825 0.17437621 1 + C C12 1 0.66424871 0.26928712 0.23936071 1 + C C13 1 0.87512884 0.80507836 0.65318372 1 +",-154.0863 +6591,C-104299-1094-60,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44845000 +_cell_length_b 6.14422000 +_cell_length_c 10.63927000 +_cell_angle_alpha 102.08650000 +_cell_angle_beta 76.42911000 +_cell_angle_gamma 101.55182000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C22 +_cell_volume 150.20250864 +_cell_formula_units_Z 22 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.99677897 0.84693696 0.00202087 1 + C C1 1 1.04919736 0.39095019 0.21023345 1 + C C2 1 0.53703939 0.59228988 0.83927975 1 + C C3 1 0.15786316 1.01973272 0.42806052 1 + C C4 1 0.80320832 0.69548962 0.11461006 1 + C C5 1 0.87881036 0.02017637 0.71354621 1 + C C6 1 0.39758927 0.03215867 0.18693461 1 + C C7 1 0.25851351 0.34611254 0.99316042 1 + C C8 1 0.53494503 -0.01163395 0.03466301 1 + C C9 1 0.70292679 0.19866235 0.97523558 1 + C C10 1 0.79460044 0.58232537 0.57676640 1 + C C11 1 0.41795062 0.35321800 0.84047206 1 + C C12 1 0.79935449 0.90780906 0.22387424 1 + C C13 1 0.17897966 0.23029886 0.51505922 1 + C C14 1 0.48122704 0.28368382 0.22395527 1 + C C15 1 1.23305885 0.54960850 0.11131052 1 + C C16 1 0.71518655 0.34784798 0.53771264 1 + C C17 1 1.05004796 0.69571742 0.87638825 1 + C C18 1 0.36960524 0.91839383 0.67178775 1 + C C19 1 0.33270317 0.69924854 0.59774416 1 + C C20 1 -0.32300467 0.94271063 0.37013850 1 + C C21 1 0.86863320 0.21232047 0.81965531 1 +",-154.13362 +1688,C-148275-4529-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51094000 +_cell_length_b 5.42003000 +_cell_length_c 4.93418000 +_cell_angle_alpha 55.04208000 +_cell_angle_beta 59.40217000 +_cell_angle_gamma 62.38662000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.94506035 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79195771 0.10457719 0.51518778 1 + C C1 1 0.05019737 0.58797056 0.27318507 1 + C C2 1 0.49849991 0.42491161 0.48821872 1 + C C3 1 0.41660504 0.58809841 -0.09348225 1 + C C4 1 1.15915082 0.10455860 0.14801782 1 + C C5 1 0.75754227 0.90818374 0.24618229 1 + C C6 1 0.13150342 0.42476051 0.85476153 1 + C C7 1 0.38971075 0.90835817 0.61348005 1 +",-154.24254 +3992,C-34660-1476-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45971000 +_cell_length_b 8.17935000 +_cell_length_c 5.65883000 +_cell_angle_alpha 60.28588000 +_cell_angle_beta 89.95012000 +_cell_angle_gamma 72.46943000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 92.75989371 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57494329 0.92761924 1.01208160 1 + C C1 1 -0.08838883 0.09102465 0.31280989 1 + C C2 1 -0.23799363 0.74310890 0.80532345 1 + C C3 1 1.18400529 0.81852142 0.17668260 1 + C C4 1 -0.06796131 1.07264466 0.59589191 1 + C C5 1 0.55385194 0.94968432 0.74161622 1 + C C6 1 0.41704460 0.58626980 0.25357070 1 + C C7 1 0.55953763 0.44332020 0.56245422 1 + C C8 1 1.08558410 0.41925880 0.98205618 1 + C C9 1 0.93774007 0.56694779 1.10365172 1 + C C10 1 0.35790410 0.14689957 0.90596006 1 + C C11 1 0.78326958 0.22218091 0.71152503 1 + C C12 1 0.30900538 0.19391852 0.13562829 1 + C C13 1 0.51090424 0.49520384 0.78326218 1 + C C14 1 0.29155182 0.71411525 0.67844886 1 + C C15 1 0.13415972 0.86827154 0.39126208 1 +",-154.177805 +7802,C-184035-5891-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48065000 +_cell_length_b 3.83786000 +_cell_length_c 3.74829000 +_cell_angle_alpha 89.95518000 +_cell_angle_beta 89.99948000 +_cell_angle_gamma 89.99992000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.68516200 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33658271 0.55365042 0.16611418 1 + C C1 1 0.83659396 0.55332487 0.93701316 1 + C C2 1 0.83640378 0.84775084 0.66967421 1 + C C3 1 0.33639986 0.84814124 0.43298831 1 + C C4 1 0.83651024 0.25866407 0.67013438 1 + C C5 1 0.33650845 0.25901566 0.43336976 1 +",-154.1494375 +4593,C-28266-8419-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47280000 +_cell_length_b 5.92214000 +_cell_length_c 7.39967000 +_cell_angle_alpha 119.69667000 +_cell_angle_beta 81.92205000 +_cell_angle_gamma 118.79999000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 81.79864293 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31006171 1.15300119 0.82029595 1 + C C1 1 0.74120383 0.06306169 0.67507437 1 + C C2 1 0.66732071 -0.08386639 0.26661595 1 + C C3 1 0.33832873 0.57983945 0.14577198 1 + C C4 1 0.57312569 0.31649514 0.30263365 1 + C C5 1 0.24778175 0.48705561 0.31071135 1 + C C6 1 -0.16816644 0.15548313 0.50968919 1 + C C7 1 0.41188251 0.72598421 0.55335278 1 + C C8 1 0.50621087 0.32546345 0.51701563 1 + C C9 1 0.76881983 0.48941851 1.00038915 1 + C C10 1 0.22345589 0.79614122 0.95859623 1 + C C11 1 0.77897516 0.64742887 0.63454691 1 + C C12 1 0.30022745 0.99459689 0.18507401 1 + C C13 1 0.85506840 0.84587943 0.86128296 1 +",-154.10055214285714 +5141,C-176683-1873-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48661000 +_cell_length_b 5.55974000 +_cell_length_c 4.30535000 +_cell_angle_alpha 130.19694000 +_cell_angle_beta 73.21325000 +_cell_angle_gamma 132.15038000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.59348224 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31817834 0.53818358 0.69581316 1 + C C1 1 0.40178437 0.45490251 0.27923155 1 + C C2 1 -0.26497079 0.12158699 0.61255427 1 + C C3 1 0.98493350 0.87149911 0.36249044 1 + C C4 1 0.06823775 0.78822079 -0.05415853 1 + C C5 1 0.65172496 0.20486531 1.02920324 1 +",-154.5492 +10046,C-172965-3737-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48457000 +_cell_length_b 4.59539000 +_cell_length_c 6.02235000 +_cell_angle_alpha 101.91366000 +_cell_angle_beta 114.36518000 +_cell_angle_gamma 105.67365000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.20662799 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.13599702 0.49841294 0.69052237 1 + C C1 1 0.16556923 0.26776915 0.83471738 1 + C C2 1 0.47474133 0.31639897 0.11944385 1 + C C3 1 0.42896240 0.85238230 0.30456032 1 + C C4 1 0.46716697 0.06543037 0.73718505 1 + C C5 1 0.21938726 -0.06681254 0.05522691 1 + C C6 1 0.49563069 0.83444813 0.88096826 1 + C C7 1 0.20496680 0.48076588 0.26739768 1 + C C8 1 0.41264936 0.39947063 0.51628424 1 + C C9 1 0.15839103 1.01661017 0.45213505 1 +",-154.38272 +1834,C-13927-8536-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48483000 +_cell_length_b 5.48828000 +_cell_length_c 4.59642000 +_cell_angle_alpha 69.55427000 +_cell_angle_beta 74.30567000 +_cell_angle_gamma 89.98074000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.23599823 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17446667 0.92033302 0.20682460 1 + C C1 1 0.56392697 0.48824478 0.42041268 1 + C C2 1 0.77600302 0.01832902 0.00459206 1 + C C3 1 0.60715840 0.23880725 0.33911030 1 + C C4 1 0.37947919 0.45154642 0.79141716 1 + C C5 1 -0.11127741 0.87403566 0.77401281 1 + C C6 1 0.33987439 0.69983164 -0.12747018 1 + C C7 1 0.14627533 0.63582949 0.25613823 1 + C C8 1 0.79768727 0.30372700 -0.04428801 1 + C C9 1 1.05677397 0.06395621 0.43815565 1 +",-154.383298 +2250,C-41306-4542-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47843000 +_cell_length_b 4.26160000 +_cell_length_c 7.60534000 +_cell_angle_alpha 95.30148000 +_cell_angle_beta 99.34045000 +_cell_angle_gamma 89.97837000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 78.91534875 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.08446285 0.86634212 0.92003533 1 + C C1 1 -0.14577711 0.31422507 0.45865704 1 + C C2 1 0.71888380 -0.06509405 0.19002102 1 + C C3 1 0.44960111 0.84159257 0.65085924 1 + C C4 1 0.98763347 0.69786407 0.72859654 1 + C C5 1 -0.04191551 0.34835704 0.67023629 1 + C C6 1 0.67882229 0.24901444 0.10764240 1 + C C7 1 1.18121865 0.76411023 0.11223270 1 + C C8 1 0.48815015 0.18490949 0.73124244 1 + C C9 1 0.31605392 0.46627222 0.38460866 1 + C C10 1 0.35154577 0.81022988 0.45365401 1 + C C11 1 0.58413410 0.08460411 0.91950085 1 + C C12 1 0.81859994 0.96889646 0.39009353 1 + C C13 1 0.20894986 0.43156183 0.16892873 1 +",-154.42271571428572 +8495,C-170362-9529-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51144000 +_cell_length_b 4.40608000 +_cell_length_c 5.54363000 +_cell_angle_alpha 77.36482000 +_cell_angle_beta 85.16105000 +_cell_angle_gamma 83.96682000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.40735753 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78273624 0.89253073 0.24796730 1 + C C1 1 -0.02117340 0.39931313 1.01322924 1 + C C2 1 0.59161878 0.78004140 0.69232850 1 + C C3 1 0.71128453 0.66122469 0.48497016 1 + C C4 1 0.72094563 0.34087550 0.47959907 1 + C C5 1 0.29981636 0.86175071 0.09022747 1 + C C6 1 1.13250268 0.13991606 0.87423049 1 + C C7 1 0.64876273 0.10939545 0.71639999 1 + C C8 1 0.45337162 0.60231247 -0.04880431 1 + C C9 1 -0.15998957 0.22191645 0.27212659 1 +",-154.069941 +1245,C-56518-9542-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.06570000 +_cell_length_b 5.59840000 +_cell_length_c 3.97694000 +_cell_angle_alpha 82.24188000 +_cell_angle_beta 108.08905000 +_cell_angle_gamma 120.02362000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.15950160 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.11928393 0.72056932 -0.04116957 1 + C C1 1 0.53473154 -0.02885792 0.12695034 1 + C C2 1 0.86990999 -0.02916049 0.45856679 1 + C C3 1 0.62101537 0.22048436 0.95809847 1 + C C4 1 0.36928433 0.47031119 0.45858095 1 + C C5 1 0.78428482 0.72078560 0.62689539 1 + C C6 1 0.28626252 0.22069240 0.62649287 1 + C C7 1 1.03413792 0.47060494 0.12688178 1 +",-154.42442875 +7326,C-141026-3786-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42985000 +_cell_length_b 2.43000000 +_cell_length_c 8.47233000 +_cell_angle_alpha 89.71975000 +_cell_angle_beta 98.60234000 +_cell_angle_gamma 120.01244000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.68724609 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36847944 0.71176620 0.53890689 1 + C C1 1 0.47172069 0.27411463 0.20566222 1 + C C2 1 0.90004588 0.52282497 0.87077194 1 + C C3 1 0.70172702 0.37843314 0.53885381 1 + C C4 1 0.80498459 0.94062603 0.20554544 1 + C C5 1 0.23381739 0.18977443 0.87158090 1 +",-154.457093 +1052,C-73651-4102-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.19115000 +_cell_length_b 2.58844000 +_cell_length_c 5.06345000 +_cell_angle_alpha 120.90561000 +_cell_angle_beta 117.99052000 +_cell_angle_gamma 77.60607000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 51.51713462 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79390957 0.19032228 0.26329346 1 + C C1 1 0.04508535 0.35128620 0.56882325 1 + C C2 1 0.51448951 0.70726794 0.64203368 1 + C C3 1 0.51423506 0.34887681 0.28475638 1 + C C4 1 0.32478142 0.19270439 0.54740162 1 + C C5 1 0.04498720 0.67102724 0.88898294 1 + C C6 1 0.79396705 0.87057145 0.94315753 1 + C C7 1 0.32447884 0.83445497 0.19013594 1 +",-154.06706875 +5705,C-40118-1783-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.97609000 +_cell_length_b 3.92344000 +_cell_length_c 4.52460000 +_cell_angle_alpha 79.65532000 +_cell_angle_beta 64.38591000 +_cell_angle_gamma 68.53378000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.21285407 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.07910879 0.54392963 0.94196521 1 + C C1 1 0.10286403 -0.08215863 0.89391167 1 + C C2 1 0.71372630 0.59359629 0.57591288 1 + C C3 1 0.36419083 1.10352959 0.27995103 1 + C C4 1 0.72057099 0.54605214 0.92167991 1 + C C5 1 0.69637861 0.17281041 0.97034472 1 + C C6 1 0.49750763 0.28915466 0.71655323 1 + C C7 1 1.08599580 0.49588889 0.28742412 1 + C C8 1 0.30211031 0.80060013 0.14733600 1 + C C9 1 0.43537140 0.98633007 0.58369403 1 +",-154.090654 +7143,C-142789-7601-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48492000 +_cell_length_b 4.78195000 +_cell_length_c 6.56049000 +_cell_angle_alpha 45.45395000 +_cell_angle_beta 79.06427000 +_cell_angle_gamma 58.67721000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.45903933 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42785494 0.39931256 0.49798758 1 + C C1 1 0.29866301 0.41410547 0.72540768 1 + C C2 1 0.63696231 0.91944805 0.03962537 1 + C C3 1 -0.32214019 0.36436851 1.06887284 1 + C C4 1 1.05056162 0.44853187 0.15463801 1 + C C5 1 1.09087052 -0.10613385 0.18387185 1 + C C6 1 0.57403786 0.63775739 0.72753691 1 + C C7 1 1.15186473 0.17589411 0.49570347 1 +",-154.36734875 +0,C-104307-940-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.02193000 +_cell_length_b 4.77019000 +_cell_length_c 5.98336000 +_cell_angle_alpha 95.28908000 +_cell_angle_beta 119.76741000 +_cell_angle_gamma 73.70916000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 119.23505657 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85227656 0.79157805 0.38941888 1 + C C1 1 0.34304160 -0.04696373 0.70417373 1 + C C2 1 0.82914686 0.55074521 0.87738898 1 + C C3 1 0.17998803 0.97985241 0.11376144 1 + C C4 1 0.18448768 0.23046480 0.63170652 1 + C C5 1 0.35138871 0.16778058 0.14783317 1 + C C6 1 0.68899226 0.46921175 0.61004922 1 + C C7 1 0.67953497 0.40358774 -0.01329941 1 + C C8 1 0.84050539 0.31401397 0.46026198 1 + C C9 1 0.19529853 0.71325222 0.58565156 1 + C C10 1 0.67978649 0.87601760 0.86295617 1 + C C11 1 0.34337834 0.66452407 0.19863665 1 + C C12 1 0.18888496 0.46471636 1.00041252 1 + C C13 1 0.68852736 0.07341658 0.33485054 1 + C C14 1 0.84168576 0.07573307 0.98937170 1 + C C15 1 0.69680833 0.55296768 0.24800242 1 + C C16 1 0.38227074 0.59208713 0.45338395 1 + C C17 1 0.30979944 0.46211591 0.79588218 1 +",-154.06725444444444 +3384,C-53824-8786-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45016000 +_cell_length_b 5.03799000 +_cell_length_c 5.86556000 +_cell_angle_alpha 101.45597000 +_cell_angle_beta 101.85871000 +_cell_angle_gamma 90.11244000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 69.37771696 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89047968 1.05861878 0.23674744 1 + C C1 1 0.66676687 -0.02550567 0.78180250 1 + C C2 1 0.48667559 0.46947720 0.42352188 1 + C C3 1 0.69370348 0.26570361 0.83485834 1 + C C4 1 0.24519969 0.69031647 0.94170438 1 + C C5 1 0.12428582 0.81866002 0.69663924 1 + C C6 1 0.01989353 0.60345745 0.48690940 1 + C C7 1 0.21967199 0.39864156 0.88855169 1 + C C8 1 0.42365022 0.19108247 0.30073787 1 + C C9 1 0.78691103 0.84621831 0.02527676 1 +",-154.13103900000002 +2429,C-141022-7340-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43203000 +_cell_length_b 4.58315000 +_cell_length_c 4.02793000 +_cell_angle_alpha 83.78215000 +_cell_angle_beta 91.51534000 +_cell_angle_gamma 104.14986000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.27846563 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.22485894 0.97965280 0.30824375 1 + C C1 1 0.00398252 0.53540196 0.86269725 1 + C C2 1 -0.10793142 0.31441015 0.63929338 1 + C C3 1 0.55810598 0.64619734 0.97485693 1 + C C4 1 0.33794204 0.20361502 0.52713446 1 + C C5 1 0.67101654 0.86950893 0.19474053 1 +",-154.45886366666667 +9086,C-53814-5771-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48162000 +_cell_length_b 3.68735000 +_cell_length_c 4.22042000 +_cell_angle_alpha 105.02917000 +_cell_angle_beta 89.98100000 +_cell_angle_gamma 109.64377000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.96717031 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.04578144 0.58226869 0.80824275 1 + C C1 1 1.07902574 0.64877483 0.17297388 1 + C C2 1 0.62457906 0.73956593 0.67799732 1 + C C3 1 0.50082813 0.49208032 0.30351750 1 + C C4 1 0.82164426 0.13618058 0.60146929 1 + C C5 1 0.30075888 0.09491566 0.37956997 1 +",-154.31005933333333 +5563,C-80155-5756-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48976000 +_cell_length_b 4.85173000 +_cell_length_c 6.62793000 +_cell_angle_alpha 100.94169000 +_cell_angle_beta 79.16834000 +_cell_angle_gamma 120.88844000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.06842561 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.05986464 -0.16247608 0.51994796 1 + C C1 1 0.19257035 0.39802934 0.13616953 1 + C C2 1 0.49359931 0.53785334 0.81147237 1 + C C3 1 0.91618615 0.31057210 0.51181932 1 + C C4 1 0.57224805 0.49885368 0.57604093 1 + C C5 1 0.13737110 0.23342110 0.91430128 1 + C C6 1 0.56049326 1.00540436 0.61315345 1 + C C7 1 0.86490910 0.14788324 0.29020461 1 + C C8 1 0.91661877 0.62101815 0.13415131 1 + C C9 1 0.14064232 -0.07557666 0.29147587 1 + C C10 1 1.11614779 0.70627626 0.90435049 1 + C C11 1 0.48105423 0.04502085 0.84942287 1 +",-154.43395916666665 +9950,C-56491-7685-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42631000 +_cell_length_b 4.15396000 +_cell_length_c 6.42721000 +_cell_angle_alpha 68.44293000 +_cell_angle_beta 79.05940000 +_cell_angle_gamma 89.99950000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.97968037 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71969660 0.54179639 0.58449338 1 + C C1 1 0.06931221 0.08975167 0.88322591 1 + C C2 1 -0.04987719 0.84924172 0.12609887 1 + C C3 1 0.93165805 0.47566782 0.16769780 1 + C C4 1 0.61950340 0.23180596 0.78269962 1 + C C5 1 0.39171891 -0.07143378 0.24108232 1 + C C6 1 0.27015683 0.68506001 0.48426731 1 + C C7 1 0.41732559 0.30459331 0.19633520 1 +",-154.25175875 +8371,C-136225-3934-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.19883000 +_cell_length_b 4.18312000 +_cell_length_c 4.20650000 +_cell_angle_alpha 101.53603000 +_cell_angle_beta 113.49139000 +_cell_angle_gamma 112.00188000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.63768491 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69701457 0.28148820 0.92751208 1 + C C1 1 1.03034609 0.61511771 0.59409852 1 + C C2 1 0.36305071 0.94862367 0.92695244 1 + C C3 1 0.69686240 0.28184094 0.59382638 1 + C C4 1 0.03069361 0.61554345 0.26060077 1 + C C5 1 0.36375081 0.94835392 0.26076712 1 +",-154.44630666666666 +2041,C-145327-8310-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48844000 +_cell_length_b 4.30441000 +_cell_length_c 4.30525000 +_cell_angle_alpha 80.41344000 +_cell_angle_beta 73.17710000 +_cell_angle_gamma 89.99524000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.46813154 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77204881 -0.05937171 0.91354555 1 + C C1 1 -0.04107656 1.00322967 0.53862683 1 + C C2 1 0.45892344 0.50322967 0.53862683 1 + C C3 1 0.02199373 0.69054406 0.41354476 1 + C C4 1 0.20897852 0.75331389 1.03862762 1 + C C5 1 0.52199373 0.19054406 0.41354476 1 + C C6 1 0.27204881 0.44062829 -0.08645445 1 + C C7 1 0.70897852 0.25331389 0.03862762 1 +",-154.54651875 +9898,C-142748-3187-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.54941000 +_cell_length_b 3.65151000 +_cell_length_c 5.54848000 +_cell_angle_alpha 94.60236000 +_cell_angle_beta 76.73545000 +_cell_angle_gamma 110.49398000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.09198419 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.99333249 0.00708463 0.23741519 1 + C C1 1 0.24170985 1.00685839 0.74108409 1 + C C2 1 0.51192739 0.37515909 0.56911612 1 + C C3 1 0.09156301 0.37520391 0.40991208 1 + C C4 1 0.20862545 0.18831454 -0.01115129 1 + C C5 1 0.39636250 0.56595887 -0.01112851 1 + C C6 1 0.61143258 0.74597640 0.74089851 1 + C C7 1 0.36288183 0.74596057 0.23759530 1 +",-154.18405 +5742,C-130238-8833-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48446000 +_cell_length_b 7.69290000 +_cell_length_c 8.06618000 +_cell_angle_alpha 86.42288000 +_cell_angle_beta 87.67385000 +_cell_angle_gamma 79.46667000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C24 +_cell_volume 151.20638466 +_cell_formula_units_Z 24 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64120014 0.81102833 0.40006171 1 + C C1 1 0.61968826 0.83700372 0.58155394 1 + C C2 1 0.72769067 0.62428497 0.36567811 1 + C C3 1 0.40767691 0.31829214 0.15187614 1 + C C4 1 0.60410323 0.93820714 0.24392554 1 + C C5 1 1.30569202 0.51504034 0.11232811 1 + C C6 1 0.26541274 0.54253475 0.42897445 1 + C C7 1 0.72051033 0.50482020 0.80763062 1 + C C8 1 0.52589984 0.03121090 0.59802355 1 + C C9 1 0.89325131 0.28758097 0.51177930 1 + C C10 1 0.04455440 1.04775850 0.23068993 1 + C C11 1 0.35830089 0.60575340 0.94040507 1 + C C12 1 0.84296231 0.30958896 0.82632552 1 + C C13 1 0.75525361 0.60796559 0.17868932 1 + C C14 1 0.17540731 0.59715864 0.76593771 1 + C C15 1 0.08510098 0.91783215 0.83249294 1 + C C16 1 0.95417872 0.22673504 0.17532768 1 + C C17 1 -0.01200992 0.11168001 0.53922724 1 + C C18 1 0.51788440 0.03009895 -0.20209364 1 + C C19 1 0.39083608 0.21953176 0.83560835 1 + C C20 1 0.20683461 0.80062204 0.98949051 1 + C C21 1 0.34897701 0.37499069 0.48688664 1 + C C22 1 0.13261831 0.78052160 0.68430029 1 + C C23 1 0.68837434 0.80049601 0.09890958 1 +",-154.07231208333334 +9733,C-57113-4466-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46138000 +_cell_length_b 6.03555000 +_cell_length_c 6.86821000 +_cell_angle_alpha 89.37131000 +_cell_angle_beta 100.33507000 +_cell_angle_gamma 89.99108000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 100.37091674 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.10344370 0.16198718 0.10959912 1 + C C1 1 0.61548245 0.54122790 0.13078583 1 + C C2 1 0.88684977 0.80961651 0.67787787 1 + C C3 1 0.43993632 0.80172713 0.78184647 1 + C C4 1 0.76204516 0.10821557 0.42582528 1 + C C5 1 0.77581877 0.86012568 0.45212296 1 + C C6 1 0.25674216 0.40445483 0.41886867 1 + C C7 1 0.46026327 0.31791661 0.83050790 1 + C C8 1 0.91438136 0.34095501 0.73918299 1 + C C9 1 0.56779561 0.28987018 1.04151330 1 + C C10 1 0.81123748 0.34750616 0.53053284 1 + C C11 1 0.10055613 0.89889038 0.10154418 1 + C C12 1 0.55359031 0.78579416 1.01013296 1 + C C13 1 0.20978514 0.18261412 0.32300481 1 + C C14 1 0.18063812 0.56877308 0.26054409 1 + C C15 1 0.21416046 0.79757349 0.32979924 1 +",-154.139076875 +1391,C-157707-3900-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44976000 +_cell_length_b 5.53876000 +_cell_length_c 7.00815000 +_cell_angle_alpha 113.05955000 +_cell_angle_beta 100.08230000 +_cell_angle_gamma 90.01092000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 85.89343959 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02539884 0.51518833 0.52100718 1 + C C1 1 0.35988185 0.73834678 0.19142492 1 + C C2 1 0.35997565 1.23027433 0.19109934 1 + C C3 1 0.69693240 0.96981198 0.86432410 1 + C C4 1 0.69654614 0.67159687 0.86397497 1 + C C5 1 0.47583997 0.35287457 0.42415998 1 + C C6 1 0.80687296 0.70282426 0.08700906 1 + C C7 1 0.02599029 0.78510234 0.52181637 1 + C C8 1 -0.19304805 0.16038801 0.08702142 1 + C C9 1 0.10336508 0.22572850 0.67349276 1 + C C10 1 0.47635327 0.85083691 0.42472200 1 + C C11 1 0.13923914 -0.00050594 0.74990948 1 + C C12 1 0.53160132 0.15494909 0.53067361 1 + C C13 1 0.13877603 0.52786207 0.74969502 1 +",-154.31925714285714 +4489,C-73665-9416-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37801000 +_cell_length_b 4.71846000 +_cell_length_c 5.24466000 +_cell_angle_alpha 82.25066000 +_cell_angle_beta 70.69580000 +_cell_angle_gamma 60.37856000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.54239236 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26163236 0.13417035 0.54473648 1 + C C1 1 0.76872591 0.91535554 0.95751582 1 + C C2 1 0.66487325 0.80320220 0.53761508 1 + C C3 1 0.52961478 0.58484231 0.42328925 1 + C C4 1 0.13622379 0.65507437 0.09107112 1 + C C5 1 0.83669142 0.66594206 0.77345547 1 + C C6 1 0.10677928 0.80914085 0.32650483 1 + C C7 1 0.91428927 0.41688669 0.17020563 1 + C C8 1 0.66007621 0.46729992 -0.04539568 1 + C C9 1 0.37007857 0.38417796 0.63144747 1 + C C10 1 0.77388013 0.19954781 0.77981414 1 + C C11 1 0.23944612 0.08827234 0.24115329 1 +",-154.1324875 +8815,C-96686-8751-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.63205000 +_cell_length_b 3.27460000 +_cell_length_c 4.23349000 +_cell_angle_alpha 84.65492000 +_cell_angle_beta 48.37609000 +_cell_angle_gamma 75.42314000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.23575820 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.11165365 0.79184690 0.82032153 1 + C C1 1 0.66195550 0.58066786 0.03287529 1 + C C2 1 0.54838919 0.52580052 0.76548915 1 + C C3 1 0.86463046 0.20904907 0.44900803 1 + C C4 1 0.75059405 0.15364529 0.18146912 1 + C C5 1 0.30116355 0.94141806 0.39391687 1 +",-154.200439 +5553,C-102889-8686-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44242000 +_cell_length_b 4.19366000 +_cell_length_c 6.36398000 +_cell_angle_alpha 107.24553000 +_cell_angle_beta 100.91396000 +_cell_angle_gamma 90.16608000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 61.00649025 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.13549714 0.58673442 0.79610514 1 + C C1 1 0.47868064 1.21492598 0.48617667 1 + C C2 1 0.35990771 0.05208505 0.24026861 1 + C C3 1 0.83637274 0.52969261 0.18731597 1 + C C4 1 0.68995447 0.69979009 0.90255886 1 + C C5 1 0.81370489 -0.14193998 0.14958507 1 + C C6 1 0.03213030 0.32994106 0.59127338 1 + C C7 1 0.34249231 0.37839878 0.19899120 1 +",-154.20482375 +8355,C-13671-2117-57,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.30125000 +_cell_length_b 3.30138000 +_cell_length_c 4.82854000 +_cell_angle_alpha 77.43913000 +_cell_angle_beta 77.42785000 +_cell_angle_gamma 79.69579000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.65339686 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71124919 1.03866520 0.20637993 1 + C C1 1 0.34746957 0.40238960 0.20644994 1 + C C2 1 0.92747399 0.94694119 0.92136821 1 + C C3 1 0.81141038 0.17585442 0.66541611 1 + C C4 1 0.48454713 0.50391579 0.66539071 1 + C C5 1 0.39474922 0.72230981 0.38015540 1 + C C6 1 0.25508621 0.61929641 0.92154519 1 + C C7 1 1.03108162 0.08590168 0.38018571 1 +",-154.21806375 +170,C-80199-6032-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.38602000 +_cell_length_b 5.73993000 +_cell_length_c 6.68538000 +_cell_angle_alpha 67.24557000 +_cell_angle_beta 80.70835000 +_cell_angle_gamma 84.99719000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 118.20531454 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.28238246 0.04116938 1.11370934 1 + C C1 1 0.43346161 0.80577743 0.27529986 1 + C C2 1 0.37148130 0.61227316 0.21099453 1 + C C3 1 0.92553504 0.05980678 0.77259609 1 + C C4 1 0.77363988 0.52809294 0.61500597 1 + C C5 1 0.86272815 0.86365920 0.70418151 1 + C C6 1 0.68397238 0.95702972 0.51813362 1 + C C7 1 0.62196753 0.76354861 0.45395214 1 + C C8 1 0.43955806 0.35471467 0.27328902 1 + C C9 1 0.13073961 0.50944814 0.95595316 1 + C C10 1 0.19326829 0.70563796 1.02463309 1 + C C11 1 0.93390148 0.60097728 0.77046251 1 + C C12 1 0.76439204 0.28784940 0.61716326 1 + C C13 1 0.12270976 -0.03164692 -0.04203766 1 + C C14 1 0.29111206 0.28136424 0.11171355 1 + C C15 1 0.61533544 0.21442921 0.45587711 1 +",-154.14529625 +4158,C-126149-3704-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.31848000 +_cell_length_b 3.51847000 +_cell_length_c 3.52066000 +_cell_angle_alpha 120.09226000 +_cell_angle_beta 90.00147000 +_cell_angle_gamma 90.01286000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.56667408 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35830820 0.92333113 0.55783667 1 + C C1 1 0.85831613 0.46017607 0.63072189 1 + C C2 1 0.52621887 0.45988696 0.32613296 1 + C C3 1 0.69296898 0.22846035 0.86257495 1 + C C4 1 0.19295523 0.15469940 0.32554469 1 + C C5 1 0.02625048 0.92356769 0.86185803 1 +",-154.4124485 +1757,C-92105-6529-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.59198000 +_cell_length_b 3.59330000 +_cell_length_c 4.35344000 +_cell_angle_alpha 84.30072000 +_cell_angle_beta 95.68076000 +_cell_angle_gamma 40.55300000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00507817 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21618608 0.71939033 0.96618801 1 + C C1 1 0.40445171 0.53095375 0.34231348 1 + C C2 1 0.77484206 0.90170337 0.34221618 1 + C C3 1 0.29879288 0.00728128 0.76040632 1 + C C4 1 0.58633215 0.09039117 -0.03390723 1 + C C5 1 0.69262222 0.61332421 0.54808204 1 +",-154.194639 +2076,C-47627-477-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48116000 +_cell_length_b 4.14102000 +_cell_length_c 6.99962000 +_cell_angle_alpha 107.20377000 +_cell_angle_beta 100.21504000 +_cell_angle_gamma 89.98998000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.50656929 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83455862 0.88056924 0.63030798 1 + C C1 1 0.69252677 0.21242772 0.33860990 1 + C C2 1 0.99893937 0.39028827 0.95771952 1 + C C3 1 0.49922916 -0.12740588 -0.04099743 1 + C C4 1 0.80078447 0.19099127 0.56223674 1 + C C5 1 -0.03634391 0.01196624 0.88892452 1 + C C6 1 0.34487999 0.38702105 0.64922649 1 + C C7 1 1.11373656 0.63347116 0.18159658 1 + C C8 1 0.45564219 0.49977371 0.87113940 1 + C C9 1 0.61399892 0.86183029 0.18221231 1 + C C10 1 0.19219139 0.43834272 0.33792630 1 + C C11 1 0.29989167 0.67179672 0.56089679 1 +",-154.39338833333332 +6254,C-90796-891-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48546000 +_cell_length_b 4.78066000 +_cell_length_c 4.68273000 +_cell_angle_alpha 103.71872000 +_cell_angle_beta 74.58984000 +_cell_angle_gamma 121.34921000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.47783170 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85835315 0.54294177 0.27334762 1 + C C1 1 0.53678019 0.00727025 0.84500962 1 + C C2 1 0.55981437 0.18708452 1.15846280 1 + C C3 1 0.61973112 0.47503506 0.61397710 1 + C C4 1 -0.19139542 0.78068647 0.84709440 1 + C C5 1 0.89163674 0.24863202 0.61651793 1 + C C6 1 0.57041901 0.71260130 0.18747510 1 + C C7 1 0.86855393 1.06820840 0.30312412 1 +",-154.36806875 +4246,C-80155-5756-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44294000 +_cell_length_b 4.20164000 +_cell_length_c 6.28940000 +_cell_angle_alpha 73.56179000 +_cell_angle_beta 78.78515000 +_cell_angle_gamma 89.98481000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 60.63256113 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29520800 1.02251214 0.81835429 1 + C C1 1 0.84857871 0.13845992 0.71356521 1 + C C2 1 0.50174218 0.51433240 0.40684550 1 + C C3 1 0.62237194 0.67204734 0.15726921 1 + C C4 1 0.16728640 0.86373585 0.06704887 1 + C C5 1 0.14139344 0.19068589 0.10850092 1 + C C6 1 -0.05064579 0.39862699 0.51201967 1 + C C7 1 0.63656332 0.34395867 1.11806292 1 +",-154.20153875 +9615,C-102901-5226-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48452000 +_cell_length_b 4.67942000 +_cell_length_c 5.84260000 +_cell_angle_alpha 127.35358000 +_cell_angle_beta 102.26836000 +_cell_angle_gamma 105.41186000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.44357549 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29391140 0.27976093 0.19203943 1 + C C1 1 0.59222216 0.52019192 0.54771877 1 + C C2 1 0.34348197 0.61523668 0.95450091 1 + C C3 1 0.61629099 0.38687324 0.72855429 1 + C C4 1 0.53371271 0.68945581 0.26071370 1 + C C5 1 0.28312761 0.78301790 0.66654086 1 + C C6 1 0.58095284 0.02383100 0.02219224 1 + C C7 1 0.26074001 -0.08242658 0.48655971 1 +",-154.3653475 +4315,C-107732-5386-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.69868000 +_cell_length_b 3.67903000 +_cell_length_c 5.21587000 +_cell_angle_alpha 62.27359000 +_cell_angle_beta 62.50648000 +_cell_angle_gamma 71.35885000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 55.23128813 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87454799 -0.26245047 0.31406888 1 + C C1 1 0.18626023 0.51748239 0.47071297 1 + C C2 1 0.19211414 1.04995391 0.68621729 1 + C C3 1 0.84286781 0.44268753 -0.00092984 1 + C C4 1 0.65712421 -0.01083175 0.52857042 1 + C C5 1 -0.03117316 0.76946409 0.68528185 1 + C C6 1 1.00387137 1.06427118 0.00003286 1 + C C7 1 0.65131190 0.45713001 0.31293346 1 +",-154.09692125 +6942,C-22167-6764-72,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46565000 +_cell_length_b 6.81058000 +_cell_length_c 7.03972000 +_cell_angle_alpha 114.56380000 +_cell_angle_beta 102.69120000 +_cell_angle_gamma 88.31720000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 104.63312342 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.12331045 0.59354264 0.85933534 1 + C C1 1 0.49229031 0.62438540 0.54701461 1 + C C2 1 0.81192780 0.76266665 0.20096192 1 + C C3 1 0.46008212 0.42630798 0.35028891 1 + C C4 1 -0.16383966 0.13125731 0.16191207 1 + C C5 1 0.26838161 0.61522437 0.10001317 1 + C C6 1 0.75244215 0.90289153 1.07700587 1 + C C7 1 1.01891682 0.29738231 0.36993673 1 + C C8 1 0.33230966 0.27270737 0.56336047 1 + C C9 1 -0.00862944 0.75806957 0.56998007 1 + C C10 1 0.54099109 0.50640865 0.72092864 1 + C C11 1 1.10820904 0.93580913 0.78687859 1 + C C12 1 0.17559219 0.83469964 0.93808113 1 + C C13 1 0.90434785 -0.09878205 0.44782003 1 + C C14 1 0.43778581 0.05568897 0.55640748 1 + C C15 1 0.60661540 0.06826678 0.79346121 1 + C C16 1 -0.25608588 0.25513512 0.02005282 1 + C C17 1 0.29579816 0.40048812 0.11250122 1 +",-154.09165277777777 +8255,C-189738-7344-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46747000 +_cell_length_b 3.37496000 +_cell_length_c 6.12098000 +_cell_angle_alpha 112.17189000 +_cell_angle_beta 101.52284000 +_cell_angle_gamma 111.58239000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.35936315 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74110030 0.17484557 0.58107970 1 + C C1 1 0.77797124 0.64479056 0.18374545 1 + C C2 1 1.05495068 0.52773625 0.85515760 1 + C C3 1 0.76714774 0.82589398 -0.01981665 1 + C C4 1 0.06580376 0.34660980 1.05873900 1 + C C5 1 0.09218948 -0.00204485 0.45778730 1 +",-154.14583916666666 +5635,C-157676-6832-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51469000 +_cell_length_b 5.87577000 +_cell_length_c 4.79718000 +_cell_angle_alpha 114.83799000 +_cell_angle_beta 74.54939000 +_cell_angle_gamma 102.61266000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.53969379 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.24911738 0.88503362 0.00628934 1 + C C1 1 0.68381021 -0.02903890 0.22084567 1 + C C2 1 0.36774898 0.36612766 0.25019645 1 + C C3 1 0.22858820 0.60702753 0.76987248 1 + C C4 1 0.66013023 0.43617418 0.73143702 1 + C C5 1 0.39567079 0.62813567 0.45794983 1 + C C6 1 0.42959998 1.02405578 0.78649519 1 + C C7 1 -0.24110143 0.26550429 0.36490421 1 + C C8 1 0.49209537 0.27984514 0.91360291 1 + C C9 1 0.50732609 0.86835302 0.47053819 1 +",-154.138573 +1387,C-170382-4594-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.32107000 +_cell_length_b 4.83832000 +_cell_length_c 4.83609000 +_cell_angle_alpha 42.61150000 +_cell_angle_beta 46.62060000 +_cell_angle_gamma 46.63626000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.55293002 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81109076 0.62106767 0.19245239 1 + C C1 1 0.87671436 0.15716561 0.42413840 1 + C C2 1 1.20978163 0.85310997 0.72869319 1 + C C3 1 -0.15981626 0.62094610 0.49727001 1 + C C4 1 0.17383607 -0.07510410 0.19257412 1 + C C5 1 0.23913314 0.15724715 0.72857559 1 +",-154.41091933333334 +4590,C-53844-8150-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49028000 +_cell_length_b 4.35387000 +_cell_length_c 3.59340000 +_cell_angle_alpha 84.27671000 +_cell_angle_beta 110.34721000 +_cell_angle_gamma 106.63581000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00086473 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09513302 0.76049362 0.39808624 1 + C C1 1 0.65130114 0.13620716 1.13781714 1 + C C2 1 0.46431471 0.76020561 0.13824502 1 + C C3 1 0.17650739 0.55444646 0.76756245 1 + C C4 1 0.56908978 0.34206166 0.76709531 1 + C C5 1 0.28231376 0.13639479 0.39758554 1 +",-154.195112 +4445,C-9643-4757-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47244000 +_cell_length_b 3.75886000 +_cell_length_c 9.29707000 +_cell_angle_alpha 74.80913000 +_cell_angle_beta 105.50644000 +_cell_angle_gamma 90.04565000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 80.12549438 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.14631647 0.76333524 -0.03450208 1 + C C1 1 0.31959644 0.40867810 0.63373200 1 + C C2 1 0.03490882 0.20271828 0.35222453 1 + C C3 1 0.15008642 1.13318175 0.96940498 1 + C C4 1 0.89917473 0.58565146 0.22158253 1 + C C5 1 0.90583400 0.98110789 0.22768130 1 + C C6 1 0.30953262 0.14829365 0.13247908 1 + C C7 1 0.75225167 0.33172239 0.56674663 1 + C C8 1 0.62413160 0.20123009 0.44031916 1 + C C9 1 1.04181538 0.51993809 0.85508772 1 + C C10 1 0.44909047 0.53173495 0.76185426 1 + C C11 1 0.30587457 0.53780092 0.12907699 1 +",-154.09061083333333 +8905,C-72712-3931-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47372000 +_cell_length_b 4.23549000 +_cell_length_c 5.45958000 +_cell_angle_alpha 89.98160000 +_cell_angle_beta 90.00180000 +_cell_angle_gamma 89.99870000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.20228961 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20699760 0.41958956 0.20793026 1 + C C1 1 0.70699760 0.93141147 0.20951805 1 + C C2 1 0.70699760 0.26285515 0.83565527 1 + C C3 1 1.20699760 0.75968929 0.81713007 1 + C C4 1 0.20699760 0.28173548 0.46942360 1 + C C5 1 0.70699760 0.06117099 0.46954950 1 + C C6 1 0.20699760 0.75962302 0.12399418 1 + C C7 1 0.70699760 0.93122146 0.72996493 1 + C C8 1 0.20699760 0.41984249 0.73109305 1 + C C9 1 0.70699760 0.26289449 0.10301389 1 +",-154.361772 +2770,C-126165-3752-56,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51120000 +_cell_length_b 4.88145000 +_cell_length_c 6.76666000 +_cell_angle_alpha 89.96442000 +_cell_angle_beta 97.94892000 +_cell_angle_gamma 83.14899000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 81.55180708 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20310692 0.93408304 0.67942541 1 + C C1 1 0.67159792 0.69869253 0.42644933 1 + C C2 1 0.33108089 0.33553468 0.24838536 1 + C C3 1 0.39709217 0.85191752 0.00218287 1 + C C4 1 0.30401504 1.10188227 0.86495727 1 + C C5 1 0.64874764 0.95861573 0.55107462 1 + C C6 1 0.71187623 0.45359199 0.56523227 1 + C C7 1 0.79566365 0.51097471 0.78492453 1 + C C8 1 0.94984994 0.87600997 0.12684955 1 + C C9 1 0.28723605 0.67868808 0.81606618 1 + C C10 1 0.79977486 0.25866910 -0.08656698 1 + C C11 1 0.84210824 0.22485464 0.14528890 1 + C C12 1 0.53881356 0.24157111 0.46098815 1 + C C13 1 0.14219738 0.66654473 0.29684366 1 +",-154.10965785714285 +5932,C-106855-9459-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47210000 +_cell_length_b 5.03468000 +_cell_length_c 5.67506000 +_cell_angle_alpha 73.06152000 +_cell_angle_beta 98.04955000 +_cell_angle_gamma 85.37577000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 66.35124028 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53525662 0.85751646 0.24536955 1 + C C1 1 0.43487137 0.61068439 0.12840733 1 + C C2 1 0.24105942 0.01316207 0.67824783 1 + C C3 1 0.34283702 0.26031737 0.79463006 1 + C C4 1 0.89440148 0.28068892 0.94490800 1 + C C5 1 0.75376237 0.68530503 0.52357540 1 + C C6 1 -0.11857336 0.58991863 0.97864039 1 + C C7 1 0.78524088 0.82862720 0.72388512 1 + C C8 1 0.31731147 0.50424731 0.55873979 1 + C C9 1 0.99016705 0.04172838 1.19916165 1 + C C10 1 0.45882205 0.36642068 0.36378938 1 + C C11 1 1.02343664 0.18552035 0.39935341 1 +",-154.25789583333332 +9693,C-152556-5725-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.92297000 +_cell_length_b 4.55239000 +_cell_length_c 4.52620000 +_cell_angle_alpha 51.95305000 +_cell_angle_beta 79.62757000 +_cell_angle_gamma 98.04942000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.23820882 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57226183 0.77846900 0.65038437 1 + C C1 1 0.38617336 0.03919166 0.00304173 1 + C C2 1 -0.05649993 0.39584017 1.00481789 1 + C C3 1 0.99351378 0.76116518 0.27356928 1 + C C4 1 -0.05430551 0.75431029 0.62621689 1 + C C5 1 0.31774701 0.37216657 0.98050022 1 + C C6 1 0.68913048 0.97736797 0.19779209 1 + C C7 1 0.89536135 0.38860594 0.35744128 1 + C C8 1 0.50299703 0.11099020 0.62785133 1 + C C9 1 0.19994859 0.17265391 0.43334603 1 +",-154.09215999999998 +899,C-56505-7826-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.29142000 +_cell_length_b 5.27411000 +_cell_length_c 5.30571000 +_cell_angle_alpha 99.72084000 +_cell_angle_beta 96.10939000 +_cell_angle_gamma 63.34987000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 81.08741563 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03834955 0.68115459 0.04531628 1 + C C1 1 0.48717057 0.21026948 0.28150945 1 + C C2 1 1.01865926 0.94121076 -0.03574886 1 + C C3 1 0.71852523 0.58801410 0.83421382 1 + C C4 1 0.16718378 0.45919908 0.42549219 1 + C C5 1 0.93326772 0.70120135 0.31304530 1 + C C6 1 0.46052721 0.44717193 0.91865979 1 + C C7 1 0.33945780 0.05950390 0.62775285 1 + C C8 1 0.60273703 0.97176637 0.41139600 1 + C C9 1 0.33818332 0.87259751 0.78164069 1 + C C10 1 0.67776019 0.20246311 0.05905364 1 + C C11 1 0.13825783 0.38384112 0.67766956 1 +",-154.10235666666668 +3751,C-53801-6753-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.27817000 +_cell_length_b 3.13721000 +_cell_length_c 4.82155000 +_cell_angle_alpha 104.57848000 +_cell_angle_beta 100.66021000 +_cell_angle_gamma 110.54367000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.84556258 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85825517 1.19369104 0.10131321 1 + C C1 1 0.01050982 0.35303907 0.40844150 1 + C C2 1 0.41722038 0.75508791 0.60250259 1 + C C3 1 1.07064335 0.40649828 0.90670399 1 + C C4 1 0.79814350 0.14072452 0.60316906 1 + C C5 1 0.45325777 -0.21049441 0.90697535 1 +",-154.1169335 +6047,C-141020-5549-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47993000 +_cell_length_b 5.97548000 +_cell_length_c 3.68946000 +_cell_angle_alpha 125.11232000 +_cell_angle_beta 70.34005000 +_cell_angle_gamma 128.50568000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97867785 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.00855077 0.05548927 0.75359545 1 + C C1 1 0.96039263 0.55109367 0.33779526 1 + C C2 1 0.45608967 0.92476370 0.46618581 1 + C C3 1 0.83725683 0.62682975 0.81070807 1 + C C4 1 0.40792863 0.42023118 1.05012635 1 + C C5 1 0.57878296 0.84873803 0.99278936 1 +",-154.31406366666667 +6875,C-76050-9799-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.35293000 +_cell_length_b 3.40456000 +_cell_length_c 4.58104000 +_cell_angle_alpha 89.27785000 +_cell_angle_beta 111.43346000 +_cell_angle_gamma 92.11721000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.64397131 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76163609 -0.16688603 0.25040074 1 + C C1 1 0.79278569 0.34649071 0.64532595 1 + C C2 1 0.11924203 0.53376628 0.93103240 1 + C C3 1 0.41810921 0.82113557 0.93077614 1 + C C4 1 0.45919793 0.01332147 0.64591078 1 + C C5 1 0.09732766 0.52451565 0.25063457 1 + C C6 1 0.53149765 0.68009183 0.45545897 1 + C C7 1 1.02015802 0.17960353 0.43208236 1 +",-154.20089125 +4021,C-34643-7107-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48359000 +_cell_length_b 3.99863000 +_cell_length_c 7.50194000 +_cell_angle_alpha 102.50751000 +_cell_angle_beta 80.39882000 +_cell_angle_gamma 108.09021000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.73916950 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.12873763 0.54279826 0.15084004 1 + C C1 1 0.62452194 0.42292886 0.04219349 1 + C C2 1 0.30209889 0.92583690 0.18559980 1 + C C3 1 0.80711006 0.04608330 0.29410284 1 + C C4 1 0.96028304 -0.06799935 0.88376608 1 + C C5 1 0.76676093 0.50437048 0.84559919 1 + C C6 1 -0.02024807 0.43473101 0.33621681 1 + C C7 1 -0.33055150 0.96583149 0.49060521 1 + C C8 1 0.23911342 0.18144501 0.56727497 1 + C C9 1 0.45199411 0.03398190 0.00050467 1 + C C10 1 0.47191809 0.53677351 0.45292572 1 + C C11 1 0.19632926 0.28762522 0.76895858 1 +",-154.2567975 +5622,C-126161-9940-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.28949000 +_cell_length_b 4.66442000 +_cell_length_c 4.18337000 +_cell_angle_alpha 97.83461000 +_cell_angle_beta 72.47434000 +_cell_angle_gamma 105.17501000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.95869850 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43109696 0.72613904 0.42410041 1 + C C1 1 0.02487140 0.28357119 0.11191985 1 + C C2 1 0.03361185 0.73520241 0.74381814 1 + C C3 1 0.22208058 0.00834951 0.95147530 1 + C C4 1 0.42696542 0.44707823 0.22887762 1 + C C5 1 0.57650415 0.22576448 0.37437632 1 + C C6 1 -0.16502207 0.89027138 0.54065728 1 + C C7 1 0.82603344 0.43879009 0.90938840 1 + C C8 1 0.63821354 0.16614884 0.70110199 1 + C C9 1 0.28317052 0.94776804 0.27795311 1 +",-154.105906 +1990,C-189722-5605-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.22014000 +_cell_length_b 4.26594000 +_cell_length_c 3.63113000 +_cell_angle_alpha 98.79100000 +_cell_angle_beta 111.23899000 +_cell_angle_gamma 101.15867000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.23732686 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58630689 0.50170718 0.79940120 1 + C C1 1 0.09015508 1.00175071 0.74268102 1 + C C2 1 -0.10100221 0.81148129 0.95755327 1 + C C3 1 0.39537192 0.31149278 0.01447509 1 + C C4 1 0.39625004 0.31246117 0.39624947 1 + C C5 1 1.08897168 0.00059457 0.36063734 1 +",-154.13160416666668 +143,C-113045-1591-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.57750000 +_cell_length_b 6.51269000 +_cell_length_c 6.51161000 +_cell_angle_alpha 74.88502000 +_cell_angle_beta 100.78791000 +_cell_angle_gamma 79.95621000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 100.74821676 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.12455162 0.37963135 0.34369634 1 + C C1 1 -0.12551917 0.13920538 1.11915701 1 + C C2 1 0.50625746 0.01249883 0.25383336 1 + C C3 1 0.88903653 0.48797734 0.64089309 1 + C C4 1 -0.17125173 0.36386791 0.13740533 1 + C C5 1 0.07771553 0.24507794 0.73458879 1 + C C6 1 0.67654149 0.77513238 0.25749636 1 + C C7 1 0.72321967 0.75390161 0.05243650 1 + C C8 1 0.78673030 0.62741852 0.76023993 1 + C C9 1 0.70023182 0.14547326 0.87386436 1 + C C10 1 1.57759273 0.04242314 0.48814550 1 + C C11 1 0.71455994 0.85512926 0.68821929 1 + C C12 1 0.80914187 0.56679696 0.41422616 1 + C C13 1 0.77685221 0.56282410 0.98482443 1 + C C14 1 0.02792813 0.17474744 0.51858899 1 + C C15 1 0.73611314 0.92165437 0.87468096 1 +",-154.113755625 +9428,C-176667-771-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47341000 +_cell_length_b 4.23463000 +_cell_length_c 5.45954000 +_cell_angle_alpha 89.96235000 +_cell_angle_beta 89.99135000 +_cell_angle_gamma 90.00283000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.18307889 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89765426 0.34736130 0.87497462 1 + C C1 1 0.39765549 0.18983330 0.97975664 1 + C C2 1 0.39768635 -0.01143526 0.61357103 1 + C C3 1 0.39797046 0.18995619 0.24700854 1 + C C4 1 0.89792999 0.34730493 0.35183324 1 + C C5 1 0.39755001 0.85826607 0.87373890 1 + C C6 1 0.89746718 0.68676649 0.96040167 1 + C C7 1 -0.10225605 0.21004916 0.61341207 1 + C C8 1 0.89785648 0.68684795 0.26754330 1 + C C9 1 0.39791312 0.85834997 0.35356940 1 +",-154.35853500000002 +10071,C-130507-2037-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46806000 +_cell_length_b 3.38381000 +_cell_length_c 5.24349000 +_cell_angle_alpha 90.36792000 +_cell_angle_beta 90.01207000 +_cell_angle_gamma 111.42413000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.76388145 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21598723 0.49982277 0.25517816 1 + C C1 1 0.59492483 0.24937044 0.85507792 1 + C C2 1 0.73785179 0.54420180 0.38000811 1 + C C3 1 0.37133828 0.80256147 0.77932652 1 + C C4 1 0.18418735 0.42783649 0.97996260 1 + C C5 1 0.78117032 0.62283693 0.65472939 1 +",-154.16478483333333 +1609,C-184058-8674-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.56907000 +_cell_length_b 3.64407000 +_cell_length_c 5.50248000 +_cell_angle_alpha 109.80809000 +_cell_angle_beta 61.37235000 +_cell_angle_gamma 91.08609000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.89446851 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.65801497 1.05420206 0.68225047 1 + C C1 1 0.65832627 0.66952572 0.68212592 1 + C C2 1 0.15481743 0.61340120 0.18335361 1 + C C3 1 -0.03552349 0.40113338 0.37405194 1 + C C4 1 -0.03521219 0.01645704 0.37392739 1 + C C5 1 0.46798535 0.45725790 0.87282426 1 +",-154.069936 +2655,C-170329-7952-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48716000 +_cell_length_b 3.95467000 +_cell_length_c 6.72664000 +_cell_angle_alpha 111.45007000 +_cell_angle_beta 111.66692000 +_cell_angle_gamma 89.99078000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.52921368 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27323633 0.65158510 0.37735908 1 + C C1 1 0.50437009 0.82765638 0.10943838 1 + C C2 1 0.60923058 0.34092517 0.71394015 1 + C C3 1 1.10353186 0.57491261 0.70813652 1 + C C4 1 0.30111022 0.96474946 0.90860377 1 + C C5 1 0.01095599 0.59392413 0.11574245 1 + C C6 1 0.84263717 0.51860624 0.44689076 1 + C C7 1 0.80706213 0.20440317 0.91462624 1 + C C8 1 0.36357575 0.05046560 0.46850129 1 + C C9 1 0.74983718 1.11934934 0.35480376 1 +",-154.32873999999998 +8309,C-170918-845-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.58600000 +_cell_length_b 3.25901000 +_cell_length_c 4.90461000 +_cell_angle_alpha 69.19811000 +_cell_angle_beta 70.67812000 +_cell_angle_gamma 76.31444000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.10190428 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41984426 0.61175822 0.53991605 1 + C C1 1 0.84490140 0.01419929 0.82107300 1 + C C2 1 0.23910965 0.74839773 0.79367143 1 + C C3 1 0.33989803 0.89447836 0.24663426 1 + C C4 1 0.94438256 0.15778940 0.27504345 1 + C C5 1 0.49678575 0.68934959 0.98818350 1 + C C6 1 0.68711987 0.21825269 0.07991760 1 + C C7 1 0.76069698 0.29148131 0.52927630 1 +",-154.0664025 +7202,C-148254-5891-57,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48185000 +_cell_length_b 6.83415000 +_cell_length_c 6.35447000 +_cell_angle_alpha 111.95013000 +_cell_angle_beta 101.25002000 +_cell_angle_gamma 100.38164000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 94.17416921 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26650208 0.98533082 0.68009860 1 + C C1 1 0.13314260 1.05806644 0.33991403 1 + C C2 1 0.89410509 0.13655915 0.78470236 1 + C C3 1 0.11629070 0.52832318 0.83612416 1 + C C4 1 0.42247736 0.48765280 0.48809941 1 + C C5 1 1.02841307 0.06436597 0.12450369 1 + C C6 1 0.23493932 0.82632731 0.78243813 1 + C C7 1 -0.07473965 0.29546307 0.68230751 1 + C C8 1 1.08242249 0.24146991 1.05546943 1 + C C9 1 0.33909207 0.27335880 0.53113785 1 + C C10 1 0.86331047 0.63173121 0.22537637 1 + C C11 1 0.29834039 0.49002593 0.23961375 1 + C C12 1 0.73821831 0.63418131 0.97688291 1 + C C13 1 0.07784581 0.88051141 0.40901988 1 + C C14 1 -0.17880275 0.84848315 0.93367581 1 + C C15 1 0.04479135 0.59384552 0.62867040 1 +",-154.157649375 +157,C-170335-8559-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51383000 +_cell_length_b 4.81744000 +_cell_length_c 4.18705000 +_cell_angle_alpha 54.87047000 +_cell_angle_beta 72.51040000 +_cell_angle_gamma 58.55041000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.37817435 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.54725800 0.77560588 0.78808776 1 + C C1 1 0.91580702 0.01848798 0.56464005 1 + C C2 1 0.54733181 0.38730674 0.56460628 1 + C C3 1 0.91555135 0.40680026 0.78806939 1 + C C4 1 0.39734408 0.73178580 0.17631699 1 + C C5 1 0.06596285 0.06238145 0.17630023 1 +",-154.23102066666667 +9928,C-96707-5370-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43050000 +_cell_length_b 5.68235000 +_cell_length_c 6.36105000 +_cell_angle_alpha 87.59972000 +_cell_angle_beta 96.33867000 +_cell_angle_gamma 91.38293000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 87.22163652 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46444311 0.27355330 0.48802917 1 + C C1 1 0.41217036 0.44643015 0.83161249 1 + C C2 1 0.95531163 0.30051976 0.14841388 1 + C C3 1 0.86516158 0.82967451 0.72091155 1 + C C4 1 0.45128411 0.43386031 0.06373370 1 + C C5 1 0.98462901 0.06970478 0.04185281 1 + C C6 1 0.44785570 0.22865886 0.71997313 1 + C C7 1 0.48923058 0.70446538 0.05830347 1 + C C8 1 0.72462402 0.81550371 0.48641658 1 + C C9 1 0.17286424 0.81325710 0.37911780 1 + C C10 1 0.39694328 0.70867273 0.81345304 1 + C C11 1 0.94154842 0.08338227 0.80180901 1 + C C12 1 0.03792317 0.82532736 0.14335437 1 + C C13 1 -0.04834631 0.28568917 0.38218689 1 +",-154.08556857142858 +4594,C-130505-1819-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46133000 +_cell_length_b 3.35725000 +_cell_length_c 4.48727000 +_cell_angle_alpha 111.95650000 +_cell_angle_beta 84.67073000 +_cell_angle_gamma 104.49368000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 33.29572745 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.11444344 0.28014631 0.60423164 1 + C C1 1 -0.09828115 0.03309145 0.83773243 1 + C C2 1 0.61445410 0.17518033 0.39369245 1 + C C3 1 0.32037994 0.75969581 0.83788108 1 + C C4 1 0.40187527 0.69443275 0.15983392 1 + C C5 1 0.82051500 0.42079984 0.15968899 1 +",-154.20251583333334 +107,C-41264-888-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42990000 +_cell_length_b 2.42997000 +_cell_length_c 8.47243000 +_cell_angle_alpha 81.88145000 +_cell_angle_beta 88.75421000 +_cell_angle_gamma 59.98423000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.81308816 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.37218463 1.05281043 0.98700668 1 + C C1 1 0.88308892 -0.02019420 0.65293664 1 + C C2 1 0.55016887 0.64600918 0.65348687 1 + C C3 1 0.72543908 0.22124675 0.31941034 1 + C C4 1 1.05874491 0.55455943 0.31942261 1 + C C5 1 0.70554958 0.38625953 0.98690557 1 +",-154.46060516666668 +5514,C-76014-6220-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48493000 +_cell_length_b 4.67890000 +_cell_length_c 4.08701000 +_cell_angle_alpha 96.69018000 +_cell_angle_beta 90.00331000 +_cell_angle_gamma 74.55347000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.46650329 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29439960 0.26937582 0.57950657 1 + C C1 1 0.95218647 0.95765026 0.17316018 1 + C C2 1 0.06512356 0.72645682 0.86723275 1 + C C3 1 0.78059985 0.29937889 0.10565339 1 + C C4 1 0.45329095 0.95495613 0.39871096 1 + C C5 1 0.56419466 0.72803475 0.64054049 1 + C C6 1 0.23661567 0.38556921 0.93513956 1 + C C7 1 0.72168864 0.41353432 0.46147191 1 +",-154.36884875 +5341,C-102765-3112-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48561000 +_cell_length_b 6.10798000 +_cell_length_c 6.94277000 +_cell_angle_alpha 79.67896000 +_cell_angle_beta 89.96756000 +_cell_angle_gamma 78.25646000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 101.45884787 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.23291423 1.01224992 0.04230890 1 + C C1 1 1.01481096 0.51695950 0.24654948 1 + C C2 1 0.96005365 0.61609577 0.55528218 1 + C C3 1 0.28261905 0.97515177 0.68955541 1 + C C4 1 0.11135476 0.32498237 0.13145703 1 + C C5 1 0.71082248 0.11812535 0.70155452 1 + C C6 1 0.43988642 0.66688967 0.23302474 1 + C C7 1 0.40525898 0.72620877 0.45092328 1 + C C8 1 0.68559057 0.17624299 0.18605581 1 + C C9 1 1.06398083 0.40712818 0.46749247 1 + C C10 1 0.28893138 -0.04001703 0.47003717 1 + C C11 1 -0.34123497 0.22289926 0.87221754 1 + C C12 1 0.72589407 0.08535894 0.39397583 1 + C C13 1 0.96102940 0.61474266 0.79197519 1 + C C14 1 0.39203457 0.75267548 0.83815334 1 + C C15 1 1.34416358 0.85736975 0.04484053 1 + C C16 1 0.63180608 0.27144361 0.50908441 1 + C C17 1 0.08937592 0.36252453 0.90472668 1 +",-154.36725222222222 +9408,C-53838-1497-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48126000 +_cell_length_b 4.84331000 +_cell_length_c 4.89584000 +_cell_angle_alpha 44.49742000 +_cell_angle_beta 59.51472000 +_cell_angle_gamma 75.12733000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99303661 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09392204 0.61367683 0.26275118 1 + C C1 1 0.80272898 0.77017669 0.97525663 1 + C C2 1 1.05354350 0.52674882 0.84567209 1 + C C3 1 0.76344939 0.68359486 0.55775610 1 + C C4 1 0.77954639 0.12905980 0.31898558 1 + C C5 1 0.07625269 1.16810469 0.50233632 1 +",-154.3092555 +259,C-80182-7828-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43018000 +_cell_length_b 4.20245000 +_cell_length_c 5.58606000 +_cell_angle_alpha 91.56940000 +_cell_angle_beta 89.93716000 +_cell_angle_gamma 89.76309000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.02688133 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02608680 0.96138582 -0.07562995 1 + C C1 1 0.18695983 0.89713195 0.42585928 1 + C C2 1 0.52660375 0.12868580 -0.07542531 1 + C C3 1 0.18640485 0.22982017 0.42567655 1 + C C4 1 0.68641115 0.72982014 0.42568348 1 + C C5 1 1.02662464 0.62867673 0.92450077 1 + C C6 1 0.68695578 0.39713104 0.42586006 1 + C C7 1 0.52610771 0.46138455 -0.07570517 1 +",-154.43981625 +3342,C-56503-8782-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49180000 +_cell_length_b 2.48369000 +_cell_length_c 9.65280000 +_cell_angle_alpha 120.97799000 +_cell_angle_beta 112.51533000 +_cell_angle_gamma 90.00382000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.82525785 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53516467 0.43556166 0.69854849 1 + C C1 1 0.08555048 0.35199600 0.40672423 1 + C C2 1 0.92303804 0.63683861 0.29921218 1 + C C3 1 0.24027656 0.39040531 0.17619198 1 + C C4 1 1.06458192 0.65423278 0.05823473 1 + C C5 1 0.37353788 0.72054250 0.59103959 1 + C C6 1 0.21531114 0.68048545 0.82122570 1 + C C7 1 0.38834202 0.41591429 0.93900450 1 +",-154.34032375 +5882,C-102903-5111-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.19797000 +_cell_length_b 4.30268000 +_cell_length_c 3.75746000 +_cell_angle_alpha 115.85688000 +_cell_angle_beta 90.01150000 +_cell_angle_gamma 119.15454000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 51.34691351 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56284081 0.91987807 0.80449540 1 + C C1 1 0.50735924 0.50765991 0.59784759 1 + C C2 1 0.85930864 0.49627678 0.59222641 1 + C C3 1 0.21070952 0.93120798 0.81013139 1 + C C4 1 0.89293302 1.26439684 0.17450697 1 + C C5 1 -0.10704622 0.26456652 0.77945745 1 + C C6 1 1.17706309 1.16327281 0.22896162 1 + C C7 1 0.17753090 0.16399080 0.62459058 1 +",-154.1460125 +7215,C-34617-8887-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48012000 +_cell_length_b 2.48056000 +_cell_length_c 8.66164000 +_cell_angle_alpha 73.36630000 +_cell_angle_beta 89.99159000 +_cell_angle_gamma 59.97476000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.54314842 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89437566 0.96655426 0.12411436 1 + C C1 1 0.43586754 -0.11542587 0.43485527 1 + C C2 1 0.60304935 0.54963300 0.18638411 1 + C C3 1 0.06160997 0.63133665 0.87561654 1 + C C4 1 0.72693544 0.30208478 0.37210569 1 + C C5 1 0.77045410 0.21390980 0.93835146 1 + C C6 1 0.93668736 0.88229720 0.68674490 1 + C C7 1 0.56112178 0.63330708 0.62365576 1 +",-154.53071125 +2072,C-57148-8436-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45518000 +_cell_length_b 3.35266000 +_cell_length_c 7.41120000 +_cell_angle_alpha 91.32064000 +_cell_angle_beta 99.55173000 +_cell_angle_gamma 111.59246000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 55.70118717 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18366643 0.88395499 0.13308723 1 + C C1 1 0.25438098 0.64931123 0.51174497 1 + C C2 1 0.83138933 0.52583807 0.79128757 1 + C C3 1 0.72815923 0.68808149 0.42132141 1 + C C4 1 0.90620211 0.47740545 0.98698786 1 + C C5 1 0.64900011 0.72611790 0.22412494 1 + C C6 1 0.37140348 0.31790672 0.07672616 1 + C C7 1 0.30829812 0.56948726 0.70187186 1 +",-154.20220125 +8188,C-13946-920-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42866000 +_cell_length_b 5.65669000 +_cell_length_c 4.01291000 +_cell_angle_alpha 52.57824000 +_cell_angle_beta 87.95219000 +_cell_angle_gamma 99.34022000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.56322058 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49418775 0.68551355 0.05998434 1 + C C1 1 0.82784511 0.35284576 0.72680866 1 + C C2 1 0.27311468 0.24283692 0.94939482 1 + C C3 1 0.16099660 1.01913139 0.39343342 1 + C C4 1 0.60619219 0.90893712 0.61600700 1 + C C5 1 -0.06011982 0.57661046 0.28289136 1 +",-154.438803 +6801,C-170886-315-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43117000 +_cell_length_b 7.12772000 +_cell_length_c 6.12958000 +_cell_angle_alpha 57.32299000 +_cell_angle_beta 76.21194000 +_cell_angle_gamma 88.02594000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 86.25120455 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55247893 0.97867533 -0.01874645 1 + C C1 1 1.29466730 0.91010216 0.54964823 1 + C C2 1 0.44189077 0.75681758 0.20363973 1 + C C3 1 -0.03866176 0.24338998 0.21633908 1 + C C4 1 0.51750379 0.35460390 0.10492504 1 + C C5 1 0.18419247 0.68797442 0.77155230 1 + C C6 1 1.10856478 0.09012375 -0.12970928 1 + C C7 1 -0.11421662 0.64539400 0.31462740 1 + C C8 1 0.21914877 0.31204127 0.64797670 1 + C C9 1 0.85079557 1.02129857 0.43831111 1 + C C10 1 0.62804215 0.57673699 0.88293822 1 + C C11 1 -0.22476294 0.42351507 0.53701561 1 +",-154.45930916666666 +7470,C-53852-3564-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45465000 +_cell_length_b 4.59409000 +_cell_length_c 5.35845000 +_cell_angle_alpha 95.57648000 +_cell_angle_beta 89.94542000 +_cell_angle_gamma 74.47006000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.92202048 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.36708864 0.39288147 -0.04533039 1 + C C1 1 0.23588354 0.18964082 0.55180195 1 + C C2 1 0.94998733 0.76171582 0.75582569 1 + C C3 1 0.52422487 0.61926202 0.38311522 1 + C C4 1 0.74731012 0.16560550 0.13073314 1 + C C5 1 0.12515312 0.41031648 0.78928111 1 + C C6 1 0.48452232 0.68865706 1.12381878 1 + C C7 1 -0.09772546 0.85349923 0.03832834 1 + C C8 1 0.69264477 0.27985556 0.40114681 1 + C C9 1 0.40721715 0.84692545 0.60931455 1 +",-154.207494 +1678,C-170342-4227-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48764000 +_cell_length_b 3.51751000 +_cell_length_c 4.30463000 +_cell_angle_alpha 114.10916000 +_cell_angle_beta 106.78438000 +_cell_angle_gamma 90.01025000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.61423194 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.93759770 0.74376378 0.34786789 1 + C C1 1 0.77095343 0.32669329 0.01430111 1 + C C2 1 0.43762010 -0.00664005 0.34763444 1 + C C3 1 0.60426437 0.41043045 0.68120122 1 + C C4 1 1.10428676 0.66002662 0.68096778 1 + C C5 1 0.27093104 0.07709711 1.01453456 1 +",-154.54804 +7730,C-126153-9712-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46166000 +_cell_length_b 3.35781000 +_cell_length_c 4.48289000 +_cell_angle_alpha 68.03892000 +_cell_angle_beta 84.61523000 +_cell_angle_gamma 75.52017000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 33.27425004 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33119365 0.96226643 0.28268813 1 + C C1 1 0.74996874 0.23571311 0.28269841 1 + C C2 1 0.83155002 0.62318019 0.96064741 1 + C C3 1 0.54067711 0.48220576 0.51639661 1 + C C4 1 1.04084165 0.37668754 0.72694920 1 + C C5 1 0.25032511 0.89662686 0.96065769 1 +",-154.20028883333333 +5982,C-90813-2847-59,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43197000 +_cell_length_b 4.20474000 +_cell_length_c 6.09246000 +_cell_angle_alpha 110.40100000 +_cell_angle_beta 79.77271000 +_cell_angle_gamma 90.21384000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.35041548 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.03518656 0.27123275 0.56231360 1 + C C1 1 0.96423252 0.93852317 0.56257518 1 + C C2 1 0.55853755 0.48305407 1.06420862 1 + C C3 1 0.46427810 0.43847631 0.56251938 1 + C C4 1 0.05850420 -0.01691016 1.06425863 1 + C C5 1 0.46478009 0.77126851 0.56236361 1 + C C6 1 1.05908512 0.31579941 0.06399705 1 + C C7 1 0.55903953 0.81584627 1.06405285 1 +",-154.453705 +9586,C-126155-7469-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42970000 +_cell_length_b 3.11460000 +_cell_length_c 6.24058000 +_cell_angle_alpha 100.86814000 +_cell_angle_beta 90.77164000 +_cell_angle_gamma 111.47493000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.98289427 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.12857980 0.62115428 0.82866534 1 + C C1 1 0.46216624 0.28834649 0.49526161 1 + C C2 1 0.35231711 0.06818618 0.27352441 1 + C C3 1 0.01914325 0.40188560 0.60683868 1 + C C4 1 0.68542153 0.73438030 0.94023772 1 + C C5 1 0.79520197 -0.04561966 0.16197493 1 +",-154.46577966666666 +6131,C-72752-8394-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43147000 +_cell_length_b 3.34549000 +_cell_length_c 5.96685000 +_cell_angle_alpha 98.12167000 +_cell_angle_beta 88.10945000 +_cell_angle_gamma 114.91258000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.56026305 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.52299126 0.20426587 0.41159525 1 + C C1 1 0.74564235 0.65040749 0.85583211 1 + C C2 1 0.41233805 0.98376332 0.18922209 1 + C C3 1 0.18967489 0.53758621 0.74487078 1 + C C4 1 0.85637267 0.87093123 0.07821532 1 + C C5 1 0.07894988 0.31707149 0.52254385 1 +",-154.464304 +8092,C-96669-7803-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.45833000 +_cell_length_b 3.35787000 +_cell_length_c 5.88274000 +_cell_angle_alpha 64.48236000 +_cell_angle_beta 82.10816000 +_cell_angle_gamma 89.25001000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.98518446 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.00810593 0.83911179 0.27513142 1 + C C1 1 0.94427193 0.92901396 0.69933524 1 + C C2 1 0.63300710 0.25484950 0.69273493 1 + C C3 1 0.37158233 0.52692524 1.00495803 1 + C C4 1 0.32714230 0.48985348 0.27838085 1 + C C5 1 0.75031402 0.47110845 0.85740264 1 + C C6 1 1.06798209 0.19421139 0.00203344 1 + C C7 1 0.25803494 0.98635188 0.83523898 1 + C C8 1 0.01430893 0.11231581 0.41535597 1 + C C9 1 0.68955584 0.46336400 0.39409892 1 +",-154.241139 +1901,C-40144-9743-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.36278000 +_cell_length_b 3.36528000 +_cell_length_c 5.87806000 +_cell_angle_alpha 100.34954000 +_cell_angle_beta 116.55779000 +_cell_angle_gamma 84.84337000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.52972992 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.01341033 1.25066752 0.18175309 1 + C C1 1 0.30683163 0.60561721 0.34779879 1 + C C2 1 0.19089338 0.90161523 0.52651852 1 + C C3 1 0.70873652 0.41924142 0.52649839 1 + C C4 1 0.63831866 0.13356858 0.68759003 1 + C C5 1 0.37749516 0.89164157 0.18675268 1 + C C6 1 1.00320687 0.77361801 0.69267521 1 + C C7 1 0.82502684 0.12457104 0.34792575 1 + C C8 1 0.35895365 0.66345777 -0.06036149 1 + C C9 1 0.65724986 0.36062215 0.93520992 1 +",-154.212782 +7901,C-96715-726-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42909000 +_cell_length_b 2.42940000 +_cell_length_c 8.43476000 +_cell_angle_alpha 86.03913000 +_cell_angle_beta 87.21701000 +_cell_angle_gamma 120.00366000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.80290067 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30480333 1.12439524 0.81268083 1 + C C1 1 0.52792302 0.31147111 0.47998319 1 + C C2 1 0.86209284 0.97803173 0.47946833 1 + C C3 1 -0.02831655 0.45760280 0.81265585 1 + C C4 1 0.14077437 0.02552805 0.14490969 1 + C C5 1 0.47404188 0.69163365 0.14526021 1 +",-154.45327116666667 +9631,C-47642-4937-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48841000 +_cell_length_b 4.30450000 +_cell_length_c 4.97487000 +_cell_angle_alpha 106.79377000 +_cell_angle_beta 120.04843000 +_cell_angle_gamma 73.20881000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.48489279 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89749696 0.56038437 0.75236985 1 + C C1 1 0.39789183 0.06038416 0.50242593 1 + C C2 1 0.39789183 1.06038416 1.00242593 1 + C C3 1 0.52301875 0.68537165 -0.06011080 1 + C C4 1 -0.10250304 0.56038437 0.25236985 1 + C C5 1 0.02341362 0.18537145 0.18994529 1 + C C6 1 0.52301875 0.68537165 0.43988920 1 + C C7 1 0.02341362 0.18537145 0.68994529 1 +",-154.54777375 +4435,C-148252-2749-56,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.47288000 +_cell_length_b 5.77976000 +_cell_length_c 4.41706000 +_cell_angle_alpha 55.62126000 +_cell_angle_beta 71.44640000 +_cell_angle_gamma 53.04106000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.44038492 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60135377 0.91863213 0.41767257 1 + C C1 1 0.29613637 0.22963552 0.10243361 1 + C C2 1 0.39450715 0.68394098 0.10096156 1 + C C3 1 0.39400449 0.36695529 0.73364779 1 + C C4 1 0.08851300 0.67789702 0.41842877 1 + C C5 1 0.84608028 0.39132983 0.23101429 1 + C C6 1 0.29555107 -0.08737147 0.73509305 1 + C C7 1 0.84409557 0.20532750 0.60506446 1 +",-154.1890025 +7499,C-72746-903-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44096000 +_cell_length_b 4.04489000 +_cell_length_c 6.39210000 +_cell_angle_alpha 101.18741000 +_cell_angle_beta 72.21489000 +_cell_angle_gamma 78.14056000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.53586051 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10452570 0.96813345 0.92046689 1 + C C1 1 0.53546610 0.07843951 0.34326780 1 + C C2 1 0.44011014 0.67896466 0.69248970 1 + C C3 1 -0.06905508 0.04889758 0.49029496 1 + C C4 1 0.35233632 0.43771576 0.32570659 1 + C C5 1 0.41783522 0.54586205 0.11512107 1 + C C6 1 -0.12959745 0.78982704 1.11492203 1 + C C7 1 1.04372437 0.70916387 0.54532565 1 + C C8 1 0.55550049 0.21233435 0.92060313 1 + C C9 1 0.62287190 0.31987502 0.70983687 1 +",-154.122242 +1689,C-47660-7998-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43059000 +_cell_length_b 4.86099000 +_cell_length_c 5.83914000 +_cell_angle_alpha 75.49740000 +_cell_angle_beta 76.46072000 +_cell_angle_gamma 59.80097000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.24266721 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.13651059 0.39998405 0.99283098 1 + C C1 1 0.56970903 0.18739340 0.49341672 1 + C C2 1 0.47072837 0.06705323 0.99174081 1 + C C3 1 0.56970939 0.68737272 0.49338199 1 + C C4 1 -0.09607973 0.85445633 0.49229100 1 + C C5 1 0.47075465 0.56702121 -0.00811775 1 + C C6 1 1.13644616 0.89995962 -0.00710885 1 + C C7 1 -0.09611336 0.35446494 0.49240609 1 +",-154.4474275 +1663,C-170350-1491-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45038000 +_cell_length_b 4.50411000 +_cell_length_c 4.67409000 +_cell_angle_alpha 78.75336000 +_cell_angle_beta 121.70716000 +_cell_angle_gamma 105.73776000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.15529514 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53272967 0.84239009 0.40676126 1 + C C1 1 0.24804066 0.89883521 0.59413939 1 + C C2 1 0.46029513 0.65754630 0.92593261 1 + C C3 1 0.17231999 0.34542148 0.79446296 1 + C C4 1 0.17579989 0.71602604 1.11231316 1 + C C5 1 0.53653116 0.21165968 0.72538423 1 +",-154.24457533333333 +2418,C-96678-2884-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48052000 +_cell_length_b 4.24340000 +_cell_length_c 5.62787000 +_cell_angle_alpha 97.84002000 +_cell_angle_beta 102.72666000 +_cell_angle_gamma 89.96696000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.21595932 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95723535 0.13238837 0.44714349 1 + C C1 1 0.91382169 0.45755536 0.36148986 1 + C C2 1 0.28316199 0.76968407 0.09720326 1 + C C3 1 0.59915301 0.68348214 0.73039328 1 + C C4 1 0.65159904 0.37263405 0.83683954 1 + C C5 1 0.46518289 0.63466426 0.46468372 1 + C C6 1 0.78352268 0.54904292 0.09841648 1 + C C7 1 0.10934089 0.18606681 0.75041635 1 + C C8 1 0.14991297 0.86001758 0.83384594 1 + C C9 1 0.41295500 0.94547075 0.35904087 1 +",-154.36712 +1624,C-137385-5334-58,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47709000 +_cell_length_b 7.23079000 +_cell_length_c 7.70135000 +_cell_angle_alpha 68.43890000 +_cell_angle_beta 99.58467000 +_cell_angle_gamma 101.04779000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C22 +_cell_volume 125.21204364 +_cell_formula_units_Z 22 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.21172988 0.21826844 0.40528190 1 + C C1 1 0.78955099 0.42997889 0.27299483 1 + C C2 1 0.16951827 0.63084082 0.69800903 1 + C C3 1 1.11458596 0.49383796 0.58076701 1 + C C4 1 0.34647733 0.19091605 0.52731880 1 + C C5 1 -0.00715260 0.10443636 0.90220425 1 + C C6 1 0.30119949 -0.01753226 0.67545158 1 + C C7 1 -0.13839508 0.94781680 0.80398064 1 + C C8 1 -0.13058957 0.73494043 -0.06042443 1 + C C9 1 0.62974141 1.06316727 0.27711357 1 + C C10 1 1.14192559 0.84139530 0.56157474 1 + C C11 1 0.09720003 0.11027111 0.15084768 1 + C C12 1 0.15437879 0.33151574 0.04829876 1 + C C13 1 0.53075178 0.35415441 0.62268513 1 + C C14 1 0.53540265 0.23385133 0.83418131 1 + C C15 1 0.56403386 0.86046175 0.43702120 1 + C C16 1 1.26322373 0.45879752 0.15810984 1 + C C17 1 0.63115391 0.38018409 0.93325194 1 + C C18 1 0.71574156 0.59701368 0.81759323 1 + C C19 1 0.73075828 0.63930102 0.28554195 1 + C C20 1 0.29970410 0.67104812 0.38403694 1 + C C21 1 0.42339481 0.67964737 0.06243439 1 +",-154.13877181818182 +7407,C-113054-2060-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43056000 +_cell_length_b 4.20688000 +_cell_length_c 5.77203000 +_cell_angle_alpha 79.92478000 +_cell_angle_beta 78.33980000 +_cell_angle_gamma 90.14116000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.86632494 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79205053 0.19192034 0.39716548 1 + C C1 1 0.46440602 0.40285951 0.89270737 1 + C C2 1 0.96431572 0.90280790 -0.10710131 1 + C C3 1 0.29146656 0.02504208 0.39936819 1 + C C4 1 0.46394657 0.73604776 0.89464075 1 + C C5 1 0.29204267 0.69194732 0.39715894 1 + C C6 1 0.79144974 0.52506770 0.39936276 1 + C C7 1 -0.03611830 0.23601790 0.89477513 1 +",-154.43760375 +9288,C-28250-3871-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43085000 +_cell_length_b 3.85106000 +_cell_length_c 4.76852000 +_cell_angle_alpha 84.19997000 +_cell_angle_beta 105.73105000 +_cell_angle_gamma 89.19491000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.70776582 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89595223 0.75392871 0.81078644 1 + C C1 1 0.78488046 0.53146446 0.58863546 1 + C C2 1 0.22952535 0.41977859 0.47795368 1 + C C3 1 0.45102890 -0.13358937 0.92106411 1 + C C4 1 0.56305879 0.08519796 0.14527831 1 + C C5 1 0.11809436 0.19770104 0.25562440 1 +",-154.44781566666668 +4202,C-73635-4417-62,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46580000 +_cell_length_b 3.30271000 +_cell_length_c 6.41365000 +_cell_angle_alpha 98.33716000 +_cell_angle_beta 97.79830000 +_cell_angle_gamma 103.65759000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.42783919 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75259851 -0.04768578 0.15005084 1 + C C1 1 0.06178477 0.71307438 0.81480007 1 + C C2 1 0.62964193 0.78246565 0.94374533 1 + C C3 1 0.60629254 0.44123186 0.43909301 1 + C C4 1 0.78114347 0.29213838 0.65505687 1 + C C5 1 0.20558806 1.01986750 0.65334090 1 + C C6 1 0.18170391 0.71452189 0.44085089 1 + C C7 1 0.32025482 0.02088552 0.27909081 1 +",-154.1610275 +1403,C-170362-9529-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48679000 +_cell_length_b 2.48809000 +_cell_length_c 6.57443000 +_cell_angle_alpha 79.07265000 +_cell_angle_beta 112.19744000 +_cell_angle_gamma 120.05531000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.59941296 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.16614006 0.51563343 0.55069875 1 + C C1 1 0.91634803 0.84884038 0.63434372 1 + C C2 1 -0.08378653 0.18303000 0.96745899 1 + C C3 1 1.16613384 0.18357555 0.21732056 1 + C C4 1 0.91594051 0.51669542 0.30046340 1 + C C5 1 0.16656418 0.84945153 0.88451178 1 +",-154.5392035 +7296,C-73643-4390-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42730000 +_cell_length_b 3.54042000 +_cell_length_c 7.54605000 +_cell_angle_alpha 73.31711000 +_cell_angle_beta 81.74856000 +_cell_angle_gamma 101.03700000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 59.59565840 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08553880 0.41810495 0.39918501 1 + C C1 1 0.83556625 0.91804958 0.14917481 1 + C C2 1 0.91879619 0.08507162 0.56561786 1 + C C3 1 0.66881081 0.58508329 0.31562090 1 + C C4 1 0.41887071 1.08502510 1.06560288 1 + C C5 1 0.33547759 -0.08193789 0.64917436 1 + C C6 1 0.16883211 0.58503076 0.81560186 1 + C C7 1 0.58559335 0.41802969 0.89916041 1 +",-154.42529125 +7225,C-189698-2813-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48768000 +_cell_length_b 2.48734000 +_cell_length_c 6.08796000 +_cell_angle_alpha 89.99863000 +_cell_angle_beta 90.00332000 +_cell_angle_gamma 120.03444000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.61228790 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30764469 0.49223400 0.12167228 1 + C C1 1 0.30850894 0.49220223 0.37234053 1 + C C2 1 0.64192867 1.15898511 0.45502272 1 + C C3 1 -0.02507201 -0.17380064 0.78835423 1 + C C4 1 0.97425714 0.82557051 1.03900222 1 + C C5 1 0.64165297 0.15948060 0.70568850 1 +",-154.54079433333334 +7820,C-150707-6192-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.98238000 +_cell_length_b 4.84274000 +_cell_length_c 5.76386000 +_cell_angle_alpha 74.94299000 +_cell_angle_beta 78.43790000 +_cell_angle_gamma 66.19111000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 146.66387341 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61871425 0.87578569 0.45418468 1 + C C1 1 0.83778187 1.26540132 0.45553397 1 + C C2 1 0.22875345 0.92217869 0.45345524 1 + C C3 1 -0.12605596 0.74817790 0.45507623 1 + C C4 1 0.47054494 0.70938884 0.45507111 1 + C C5 1 0.65959228 0.61543888 -0.04592789 1 + C C6 1 0.06285751 0.65428825 0.95414723 1 + C C7 1 0.47133457 0.19066575 0.45501044 1 + C C8 1 0.30479889 0.44172619 -0.04433833 1 + C C9 1 0.22805426 1.22088181 0.45300804 1 + C C10 1 -0.01398892 0.95028432 0.45444442 1 + C C11 1 0.69570260 0.09895400 0.95287596 1 + C C12 1 0.58255885 0.39337218 0.45447224 1 + C C13 1 0.95073469 -0.02919186 0.95416722 1 + C C14 1 0.54775148 0.41326171 0.95454613 1 + C C15 1 0.91484968 0.48761716 0.95501587 1 + C C16 1 0.30549533 0.14349613 0.95571450 1 + C C17 1 -0.01438200 0.43230607 0.45473941 1 + C C18 1 1.06225685 0.17307381 0.95394743 1 + C C19 1 0.54783398 -0.06800415 0.95371001 1 +",-154.252431 +4413,C-170906-4496-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46279000 +_cell_length_b 4.24883000 +_cell_length_c 4.24801000 +_cell_angle_alpha 100.42055000 +_cell_angle_beta 90.00026000 +_cell_angle_gamma 89.99593000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.71792811 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68076267 0.75792845 0.37835733 1 + C C1 1 0.79904549 0.63553020 0.02599671 1 + C C2 1 -0.06848319 0.27116837 0.02820657 1 + C C3 1 0.43151630 0.10726848 0.86429983 1 + C C4 1 0.18076232 0.62120951 0.51466326 1 + C C5 1 0.29912733 0.74304456 0.86630734 1 + C C6 1 0.55742330 1.10966794 0.50068029 1 + C C7 1 1.05739200 0.26934739 0.39258556 1 +",-154.2356225 +4352,C-40140-2962-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42615000 +_cell_length_b 4.22807000 +_cell_length_c 4.22805000 +_cell_angle_alpha 92.36983000 +_cell_angle_beta 90.00638000 +_cell_angle_gamma 89.99211000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.33395543 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70650908 0.66460827 0.32472403 1 + C C1 1 0.70663034 0.60309186 0.97572104 1 + C C2 1 0.70651983 0.01433597 0.38502812 1 + C C3 1 0.20656249 0.52014626 0.46950850 1 + C C4 1 0.20650662 0.17121789 0.40708732 1 + C C5 1 0.20661754 0.57905725 0.81866418 1 +",-154.315144 +8934,C-41296-52-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47532000 +_cell_length_b 6.70892000 +_cell_length_c 7.12679000 +_cell_angle_alpha 49.81790000 +_cell_angle_beta 66.31270000 +_cell_angle_gamma 72.87128000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 82.69780313 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88093597 0.77811985 0.27343223 1 + C C1 1 -0.02268565 0.70803144 0.78937026 1 + C C2 1 0.73313595 0.85834461 0.89910608 1 + C C3 1 -0.04143997 0.44640757 0.02828957 1 + C C4 1 1.04964040 1.18525291 0.42856601 1 + C C5 1 0.75254475 0.60106066 0.54060768 1 + C C6 1 0.63965441 1.04513289 0.41578836 1 + C C7 1 0.31797425 0.22550758 1.00613832 1 + C C8 1 0.62023462 0.33019972 0.72650325 1 + C C9 1 0.79802219 0.05736503 0.17097318 1 + C C10 1 0.60732608 0.76063179 0.63586411 1 + C C11 1 0.26049402 0.44957235 1.16722737 1 + C C12 1 0.12386668 0.73441794 0.08035981 1 + C C13 1 -0.21997089 0.14275776 0.68102986 1 +",-154.08393928571428 +4562,C-72714-6010-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.25149000 +_cell_length_b 4.16311000 +_cell_length_c 3.63281000 +_cell_angle_alpha 102.68193000 +_cell_angle_beta 106.07687000 +_cell_angle_gamma 100.00386000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.63319013 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27946271 0.39403957 0.55689283 1 + C C1 1 0.08657946 0.20416005 0.15132437 1 + C C2 1 0.58424175 0.70519709 0.21075577 1 + C C3 1 0.77771338 0.89464897 0.99726513 1 + C C4 1 0.27967467 0.39345805 0.93740981 1 + C C5 1 0.58522383 0.70461386 0.59173650 1 +",-154.12745616666666 +3146,C-57148-8436-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43258000 +_cell_length_b 9.35870000 +_cell_length_c 8.50311000 +_cell_angle_alpha 124.97914000 +_cell_angle_beta 115.42619000 +_cell_angle_gamma 97.44661000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 123.40874547 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.50690637 0.34200878 0.09051395 1 + C C1 1 0.22774428 0.33923194 0.90533728 1 + C C2 1 0.42298248 0.73491989 0.23416516 1 + C C3 1 0.20896464 0.27966858 0.57858059 1 + C C4 1 0.34241411 -0.16060676 0.14594041 1 + C C5 1 0.47723518 0.37659931 0.39213762 1 + C C6 1 1.16094308 0.35245707 0.18964061 1 + C C7 1 1.12693053 0.38349028 0.48948969 1 + C C8 1 -0.06116949 0.76876784 0.89969572 1 + C C9 1 1.08034305 -0.03706419 0.26366549 1 + C C10 1 0.04094557 0.77529118 0.63235170 1 + C C11 1 0.38670149 0.76480079 0.53313186 1 + C C12 1 0.61210587 0.34996532 0.82464037 1 + C C13 1 0.07162519 0.74136039 0.33115324 1 + C C14 1 0.47105138 0.15609585 0.46086434 1 + C C15 1 0.32137267 0.77874553 0.81822517 1 +",-154.162240625 +7172,C-189709-289-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47643000 +_cell_length_b 6.58823000 +_cell_length_c 6.47201000 +_cell_angle_alpha 122.29893000 +_cell_angle_beta 105.61930000 +_cell_angle_gamma 98.45168000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 80.28522691 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.92937186 0.09560316 0.62463812 1 + C C1 1 0.82665139 0.80735758 0.76969067 1 + C C2 1 0.66424039 0.84512698 0.38205524 1 + C C3 1 0.47544275 -0.19524069 0.11785711 1 + C C4 1 0.07059211 0.07715163 0.84631503 1 + C C5 1 1.08326915 0.69895294 0.37021227 1 + C C6 1 0.85617386 0.35649258 0.45154727 1 + C C7 1 -0.01412520 -0.09392180 0.07388405 1 + C C8 1 0.14894186 0.65860554 0.59138829 1 + C C9 1 0.25819143 0.51650996 -0.03998397 1 + C C10 1 0.77824186 0.21970660 1.02065786 1 + C C11 1 0.98783555 0.32531276 0.66794203 1 + C C12 1 0.83205848 0.47369003 0.07803227 1 + C C13 1 0.13333991 0.21731415 0.26066725 1 +",-154.12763142857145 +489,C-134199-8894-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45717000 +_cell_length_b 3.66389000 +_cell_length_c 6.48034000 +_cell_angle_alpha 108.04709000 +_cell_angle_beta 79.07823000 +_cell_angle_gamma 109.63227000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.00832943 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24639524 0.62162669 0.71215104 1 + C C1 1 0.86922656 0.77999906 0.62577790 1 + C C2 1 1.14234597 0.65253713 0.94822159 1 + C C3 1 0.59120554 0.65303207 1.05268537 1 + C C4 1 0.49263126 0.69307946 0.28973528 1 + C C5 1 0.87095327 0.53573808 0.37660934 1 + C C6 1 0.64700029 0.13902653 0.42740829 1 + C C7 1 0.09344155 0.17626478 0.57377549 1 +",-154.2811275 +1042,C-172941-6659-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.69053000 +_cell_length_b 4.21539000 +_cell_length_c 3.69073000 +_cell_angle_alpha 104.78455000 +_cell_angle_beta 140.73712000 +_cell_angle_gamma 75.20076000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97743564 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34840520 0.34005928 -0.09185675 1 + C C1 1 0.09090501 0.91142077 0.16667187 1 + C C2 1 0.54756105 0.41508369 0.70893116 1 + C C3 1 0.12561101 0.54641596 0.13092118 1 + C C4 1 0.66943082 1.04232948 0.58817957 1 + C C5 1 0.86806890 0.11781683 0.38916238 1 +",-154.30809833333333 +3921,C-189726-6424-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.06461000 +_cell_length_b 2.42973000 +_cell_length_c 6.41465000 +_cell_angle_alpha 100.85287000 +_cell_angle_beta 112.03149000 +_cell_angle_gamma 92.81310000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.10723879 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43943082 0.10520414 0.58123221 1 + C C1 1 0.43788547 0.54867029 0.46965483 1 + C C2 1 0.43986098 0.88252512 0.13673537 1 + C C3 1 0.44162734 -0.22753831 -0.08482560 1 + C C4 1 0.43779761 1.21538195 0.80285602 1 + C C5 1 0.44056127 0.43902461 0.24822487 1 +",-154.446268 +8232,C-189732-2937-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.27448000 +_cell_length_b 3.62285000 +_cell_length_c 3.26714000 +_cell_angle_alpha 104.28822000 +_cell_angle_beta 80.90930000 +_cell_angle_gamma 104.32183000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.19722306 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36551954 0.99417679 0.28666393 1 + C C1 1 0.31146424 0.37564334 0.55444949 1 + C C2 1 0.58022835 0.75730816 0.50052974 1 + C C3 1 0.72628526 -0.00546315 0.92565697 1 + C C4 1 -0.00606168 0.37588900 0.87075389 1 + C C5 1 -0.05932451 0.75766305 1.14015467 1 +",-154.1963515 +1664,C-126179-5885-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42635000 +_cell_length_b 4.87277000 +_cell_length_c 4.22335000 +_cell_angle_alpha 91.24402000 +_cell_angle_beta 89.96585000 +_cell_angle_gamma 119.88105000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.28165022 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.08436785 0.33073611 0.01857038 1 + C C1 1 1.25927477 0.17451471 0.99308865 1 + C C2 1 0.32256327 0.73843494 0.42885446 1 + C C3 1 0.90973901 0.82525702 0.93379156 1 + C C4 1 0.84905872 0.76477665 0.58514516 1 + C C5 1 0.26401099 0.67955416 0.07970349 1 +",-154.31213683333334 +9008,C-141033-8048-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45005000 +_cell_length_b 5.68478000 +_cell_length_c 4.38421000 +_cell_angle_alpha 82.44430000 +_cell_angle_beta 106.21348000 +_cell_angle_gamma 90.11592000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.08694048 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43266973 0.19208666 0.01248261 1 + C C1 1 0.25213952 0.24070212 0.65099204 1 + C C2 1 0.73680460 0.85967077 0.63110576 1 + C C3 1 0.99142323 1.04629912 0.13510201 1 + C C4 1 0.68930460 0.37942090 0.52190769 1 + C C5 1 0.51025788 0.40786149 0.16528782 1 + C C6 1 0.48005168 0.67374142 0.12027830 1 + C C7 1 -0.08263632 0.81226471 -0.00843178 1 + C C8 1 0.65918865 0.64509284 0.47694203 1 + C C9 1 0.17813203 0.00627157 0.50872521 1 +",-154.14056399999998 +5448,C-13657-9600-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43949000 +_cell_length_b 5.80097000 +_cell_length_c 5.56777000 +_cell_angle_alpha 112.90844000 +_cell_angle_beta 89.96268000 +_cell_angle_gamma 102.17679000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 70.65354419 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17284728 0.30743148 0.93493314 1 + C C1 1 0.62792553 0.21829291 0.81495791 1 + C C2 1 0.16849937 0.29982675 0.34635739 1 + C C3 1 0.62645199 0.21651555 0.39821136 1 + C C4 1 0.26375732 0.48611810 0.21552769 1 + C C5 1 0.95997537 0.88234391 0.45887662 1 + C C6 1 0.53680157 1.03577868 0.53525165 1 + C C7 1 0.84055467 0.63960172 0.29457764 1 +",-154.11311125 +870,C-193954-5904-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42655000 +_cell_length_b 4.22509000 +_cell_length_c 6.37404000 +_cell_angle_alpha 130.15959000 +_cell_angle_beta 112.40906000 +_cell_angle_gamma 89.95807000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.30400938 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71553481 0.40347635 0.14092746 1 + C C1 1 1.05909902 0.27158388 0.98435757 1 + C C2 1 1.06484888 0.69197233 0.48984029 1 + C C3 1 0.71061616 -0.01645190 0.63553253 1 + C C4 1 0.12610126 0.40399744 0.55059974 1 + C C5 1 0.65029558 0.27199610 0.57514241 1 +",-154.31404866666665 +6676,C-126179-5885-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47485000 +_cell_length_b 3.72222000 +_cell_length_c 4.24929000 +_cell_angle_alpha 64.00573000 +_cell_angle_beta 90.00139000 +_cell_angle_gamma 89.99852000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.18427921 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63355430 0.36308270 0.35851577 1 + C C1 1 0.13366292 0.15956117 0.58149831 1 + C C2 1 0.13343587 0.75138511 0.58155101 1 + C C3 1 0.63353203 0.20563579 0.08082142 1 + C C4 1 0.13350288 0.31632751 0.85946330 1 + C C5 1 0.63341279 0.77110032 0.35870569 1 +",-154.292392 +1218,C-56483-6668-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48334000 +_cell_length_b 3.82329000 +_cell_length_c 5.22419000 +_cell_angle_alpha 81.21889000 +_cell_angle_beta 90.10845000 +_cell_angle_gamma 108.98310000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.29328256 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21810631 -0.08324082 0.38575031 1 + C C1 1 -0.05909085 0.36371721 0.88493507 1 + C C2 1 0.60758700 0.69411954 0.49233263 1 + C C3 1 0.97788579 0.43783961 0.16458959 1 + C C4 1 0.43291282 0.34444432 0.32970153 1 + C C5 1 0.17998230 0.84146721 0.10607321 1 + C C6 1 0.72509970 0.93517341 0.94123991 1 + C C7 1 0.55100253 0.58572821 0.77892035 1 +",-154.22188375 +6033,C-79916-1840-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.18515000 +_cell_length_b 4.29716000 +_cell_length_c 8.10091000 +_cell_angle_alpha 72.34382000 +_cell_angle_beta 77.33170000 +_cell_angle_gamma 60.70799000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 120.63380373 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.07769211 0.88245352 0.65252629 1 + C C1 1 0.39073142 -0.02972935 0.12124483 1 + C C2 1 0.09627131 0.24352515 0.55586150 1 + C C3 1 0.26710540 1.06486223 -0.07244726 1 + C C4 1 0.88730869 1.08021735 0.93418822 1 + C C5 1 0.44397868 0.53169218 0.64806305 1 + C C6 1 0.38599595 0.62671068 0.22100569 1 + C C7 1 0.58458223 0.80765679 0.82275591 1 + C C8 1 0.56105814 0.44620577 0.85075491 1 + C C9 1 0.61076771 0.38283657 0.36891898 1 + C C10 1 0.44792319 0.26488060 0.54762953 1 + C C11 1 0.72165386 0.89510845 0.62521073 1 + C C12 1 0.07766412 0.34401845 0.12903248 1 + C C13 1 0.03626530 0.61304089 0.22379647 1 + C C14 1 0.93658706 0.80203417 0.84654870 1 + C C15 1 0.19935532 0.44330630 0.93381601 1 + C C16 1 0.75492715 0.60307476 0.55910856 1 + C C17 1 0.87792668 0.48745541 0.39647145 1 + C C18 1 0.72883627 0.28670603 0.19182005 1 + C C19 1 0.75007862 -0.01398077 0.12442588 1 +",-154.1015495 +826,C-13915-4927-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49111000 +_cell_length_b 3.59442000 +_cell_length_c 4.35239000 +_cell_angle_alpha 84.28743000 +_cell_angle_beta 73.37362000 +_cell_angle_gamma 69.64640000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01083733 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.16757827 0.36773305 0.33165430 1 + C C1 1 0.45638859 0.99756710 0.12598188 1 + C C2 1 0.27368930 0.73878452 0.74969347 1 + C C3 1 0.56056620 0.36804707 0.54423512 1 + C C4 1 0.08641384 0.73848442 0.12585300 1 + C C5 1 0.64275511 -0.00195536 0.75006184 1 +",-154.19470716666666 +8389,C-41318-6901-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.84044000 +_cell_length_b 3.62694000 +_cell_length_c 4.81781000 +_cell_angle_alpha 112.11774000 +_cell_angle_beta 91.88233000 +_cell_angle_gamma 92.87464000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 45.85146569 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30034026 0.14800539 0.74962313 1 + C C1 1 0.30031460 0.58825386 0.24886150 1 + C C2 1 0.29998366 -0.00675199 0.43991822 1 + C C3 1 0.29989607 0.20660077 0.24882812 1 + C C4 1 0.30031289 0.93423059 0.94040673 1 + C C5 1 0.30007872 0.55294728 0.94054341 1 +",-154.16065833333332 +8772,C-9592-5537-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.27269000 +_cell_length_b 3.26992000 +_cell_length_c 6.86332000 +_cell_angle_alpha 90.00270000 +_cell_angle_beta 89.99786000 +_cell_angle_gamma 99.24174000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 72.49398781 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55438382 0.48096129 0.78732177 1 + C C1 1 0.91558167 0.84303642 0.78721451 1 + C C2 1 0.55446710 0.48069020 0.40540127 1 + C C3 1 0.06317877 1.01852253 0.59638345 1 + C C4 1 0.64829938 0.11143925 0.90550310 1 + C C5 1 0.28604393 0.75097162 0.90536306 1 + C C6 1 0.28615487 0.75074915 0.28740488 1 + C C7 1 0.64836430 0.11116639 0.28722426 1 + C C8 1 0.91566712 0.84279720 0.40553646 1 + C C9 1 0.82287163 0.26113693 0.09638108 1 + C C10 1 0.38158229 0.33502740 0.59636539 1 + C C11 1 0.14016781 0.57871863 0.09638126 1 +",-154.20307333333332 +8668,C-193915-3332-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48783000 +_cell_length_b 2.48723000 +_cell_length_c 6.08967000 +_cell_angle_alpha 89.99899000 +_cell_angle_beta 90.00322000 +_cell_angle_gamma 120.03285000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.62249574 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46953882 1.25173708 0.28249783 1 + C C1 1 0.80302329 0.91849760 0.19931973 1 + C C2 1 -0.19684282 -0.08131337 -0.05082610 1 + C C3 1 0.46978136 0.25168350 0.53265898 1 + C C4 1 0.13633710 0.58498111 0.61584145 1 + C C5 1 0.13663465 0.58539918 0.86600121 1 +",-154.54353166666667 +2478,C-9628-9669-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43161000 +_cell_length_b 4.81560000 +_cell_length_c 6.37598000 +_cell_angle_alpha 138.45779000 +_cell_angle_beta 90.05998000 +_cell_angle_gamma 104.60593000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.76947682 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.28572089 0.22281711 0.43854958 1 + C C1 1 1.14503287 0.94442013 -0.08694097 1 + C C2 1 0.98630837 0.62828282 0.38551750 1 + C C3 1 0.79087932 0.23565530 1.02073368 1 + C C4 1 0.08936660 0.82988671 0.07394913 1 + C C5 1 0.23014042 0.11431347 0.61159279 1 + C C6 1 0.93106624 0.51372951 0.54636067 1 + C C7 1 -0.15406901 0.34427335 0.84749581 1 +",-154.225005 +710,C-73657-5503-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53137000 +_cell_length_b 4.52561000 +_cell_length_c 5.65873000 +_cell_angle_alpha 75.67012000 +_cell_angle_beta 116.62142000 +_cell_angle_gamma 123.71573000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.20610868 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36814133 0.20032271 0.08128605 1 + C C1 1 -0.05237124 -0.10097242 0.45944259 1 + C C2 1 0.50454185 0.52199516 0.89602503 1 + C C3 1 1.03851011 0.19967364 0.25130777 1 + C C4 1 0.54670875 0.50035383 0.45982376 1 + C C5 1 0.10170113 0.39449623 0.61963103 1 + C C6 1 0.71442787 0.00562001 0.61939441 1 + C C7 1 0.86333260 0.87920823 0.89571545 1 +",-154.10897625 +6957,C-184050-397-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.92943000 +_cell_length_b 3.62291000 +_cell_length_c 4.81171000 +_cell_angle_alpha 108.91433000 +_cell_angle_beta 107.67233000 +_cell_angle_gamma 94.71523000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 45.09626812 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.32860786 0.64228499 0.33150763 1 + C C1 1 0.82725271 0.70098518 0.83169183 1 + C C2 1 0.32888621 0.26108633 0.33143869 1 + C C3 1 1.13993858 0.85728636 0.14050352 1 + C C4 1 0.63578212 0.29724588 0.64105625 1 + C C5 1 0.63614221 0.91584466 0.64074718 1 +",-154.12864516666667 +7595,C-141071-4819-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46157000 +_cell_length_b 5.30522000 +_cell_length_c 3.39610000 +_cell_angle_alpha 84.85179000 +_cell_angle_beta 68.85693000 +_cell_angle_gamma 89.99382000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.17299016 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02267251 0.40632535 0.52726309 1 + C C1 1 0.47168900 0.00389235 0.62153343 1 + C C2 1 0.05012753 0.68221052 0.46431067 1 + C C3 1 0.64599201 0.80814348 0.27078360 1 + C C4 1 0.50924503 0.27947709 0.55441798 1 + C C5 1 0.87574151 0.87681221 0.81425803 1 +",-154.15955583333331 +8788,C-80184-1378-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.57747000 +_cell_length_b 6.02212000 +_cell_length_c 4.67428000 +_cell_angle_alpha 112.29670000 +_cell_angle_beta 80.52542000 +_cell_angle_gamma 139.70836000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.92811397 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48167118 -0.00908623 0.38771013 1 + C C1 1 0.43557935 0.46771549 0.36036991 1 + C C2 1 1.00431869 0.75194531 0.83312048 1 + C C3 1 1.01390780 0.75748837 0.52098346 1 + C C4 1 0.05971831 0.28141451 0.54863428 1 + C C5 1 0.38288715 0.44231245 0.83891180 1 + C C6 1 1.11262367 0.30618535 0.06969176 1 + C C7 1 0.49128966 -0.00438876 0.07476177 1 +",-154.19926875 +675,C-47629-544-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43441000 +_cell_length_b 6.50852000 +_cell_length_c 6.98296000 +_cell_angle_alpha 113.52134000 +_cell_angle_beta 117.59981000 +_cell_angle_gamma 97.37667000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 82.95286596 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.97380978 0.55204463 0.10337342 1 + C C1 1 0.33719888 0.26179771 0.20160777 1 + C C2 1 0.61452608 0.89514921 1.12897918 1 + C C3 1 0.42335135 0.39965586 0.60497847 1 + C C4 1 -0.21664222 0.97102420 0.60514223 1 + C C5 1 0.69149303 0.36707265 0.82348214 1 + C C6 1 1.16031024 0.99961800 0.12875763 1 + C C7 1 0.16991769 0.22218307 0.82357418 1 + C C8 1 0.09844854 -0.12826293 0.48492062 1 + C C9 1 0.72552111 0.31758141 0.10363460 1 + C C10 1 0.74767837 0.37909281 0.48501840 1 + C C11 1 0.65589796 0.70572529 0.20131306 1 +",-154.0792575 +266,C-176637-1600-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.29166000 +_cell_length_b 3.53729000 +_cell_length_c 5.17482000 +_cell_angle_alpha 94.66230000 +_cell_angle_beta 92.75980000 +_cell_angle_gamma 131.59424000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.00445372 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.66715173 0.39867442 0.21254059 1 + C C1 1 0.97254170 0.98377457 0.36174340 1 + C C2 1 0.32580230 0.96743251 0.34662057 1 + C C3 1 0.51311251 1.01955725 0.60758750 1 + C C4 1 0.83274892 -0.03042514 0.63627977 1 + C C5 1 1.02031132 0.38236170 0.19735481 1 + C C6 1 0.48004056 0.34657952 0.95158472 1 + C C7 1 0.16039221 0.39677152 0.92287001 1 + C C8 1 0.76988207 0.56216615 0.74353733 1 + C C9 1 0.22343419 -0.19575689 0.81572050 1 +",-154.067315 +1606,C-142755-3271-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47975000 +_cell_length_b 5.69487000 +_cell_length_c 5.46463000 +_cell_angle_alpha 111.67658000 +_cell_angle_beta 76.86514000 +_cell_angle_gamma 102.56601000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 69.07175694 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58287804 0.95207752 0.67892166 1 + C C1 1 0.13780460 0.58333345 0.19434712 1 + C C2 1 0.72558478 0.72425146 0.16023504 1 + C C3 1 0.29741353 0.47759977 0.77383154 1 + C C4 1 0.00920882 0.79565202 0.67017104 1 + C C5 1 0.40877942 0.40287443 0.47495430 1 + C C6 1 0.12790457 0.33176967 -0.03507690 1 + C C7 1 0.84069877 0.65047313 0.86153530 1 + C C8 1 0.77386766 0.99715402 0.34388650 1 + C C9 1 0.99628802 0.54400044 0.44092674 1 + C C10 1 0.36688782 0.12970629 0.29153562 1 + C C11 1 0.55439947 0.17539359 -0.04466556 1 +",-154.21135666666666 +9621,C-136223-1797-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.84076000 +_cell_length_b 2.93739000 +_cell_length_c 7.73965000 +_cell_angle_alpha 75.00352000 +_cell_angle_beta 76.75372000 +_cell_angle_gamma 72.75217000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 100.12791070 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02703150 0.36583847 0.18167058 1 + C C1 1 0.25762550 0.48965103 0.89611437 1 + C C2 1 0.39316965 -0.25559410 0.73362835 1 + C C3 1 1.18261245 1.09085973 0.63367572 1 + C C4 1 0.98575456 0.42816133 0.35887415 1 + C C5 1 0.30934263 0.34923064 0.07727393 1 + C C6 1 0.68220821 0.59532317 0.64182892 1 + C C7 1 0.55550547 0.23365304 1.16071754 1 + C C8 1 0.92317051 0.34227437 0.73066036 1 + C C9 1 0.96774585 0.41788335 0.89816484 1 + C C10 1 -0.17622244 0.35388682 1.07604452 1 + C C11 1 0.72401954 0.68768366 0.44960527 1 + C C12 1 0.22727893 0.17799065 0.44592652 1 + C C13 1 0.50817863 1.01677273 0.34944972 1 +",-154.1139914285714 +7861,C-96709-3568-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48063000 +_cell_length_b 4.21772000 +_cell_length_c 3.68891000 +_cell_angle_alpha 104.75406000 +_cell_angle_beta 109.62446000 +_cell_angle_gamma 89.93904000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00359434 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89586215 0.50941438 0.20667590 1 + C C1 1 0.57831557 0.21200188 0.56729497 1 + C C2 1 0.35707090 0.00584854 0.12230765 1 + C C3 1 1.09758912 0.43419977 0.60498593 1 + C C4 1 0.77860676 0.13691367 0.96541954 1 + C C5 1 0.31748761 0.64050656 0.04997111 1 +",-154.30933783333333 +6649,C-76008-2415-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48495000 +_cell_length_b 4.67702000 +_cell_length_c 4.78161000 +_cell_angle_alpha 87.76085000 +_cell_angle_beta 58.66546000 +_cell_angle_gamma 74.58109000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.42542295 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.96174806 0.12853899 0.53182302 1 + C C1 1 0.30027492 0.81419048 0.35066317 1 + C C2 1 1.09104300 0.35550247 0.28947630 1 + C C3 1 0.23664521 1.12585621 0.75788703 1 + C C4 1 0.34099102 0.78380405 0.82472016 1 + C C5 1 0.75392943 0.66994668 0.46944017 1 + C C6 1 0.71387844 0.69788356 0.99475208 1 + C C7 1 0.81553221 0.35717755 0.06392207 1 +",-154.36383875 +10055,C-41296-52-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37421000 +_cell_length_b 4.81690000 +_cell_length_c 5.25604000 +_cell_angle_alpha 96.21039000 +_cell_angle_beta 83.98011000 +_cell_angle_gamma 73.56163000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 80.62838682 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.66558919 0.08362339 0.76683998 1 + C C1 1 -0.08446413 0.06959099 0.48042959 1 + C C2 1 0.71942525 1.02368142 0.22597338 1 + C C3 1 1.26275445 0.77008769 0.51182582 1 + C C4 1 0.25769346 0.26975078 -0.04189342 1 + C C5 1 0.97928031 0.59906925 0.63712021 1 + C C6 1 0.36824103 0.30006636 0.22988260 1 + C C7 1 0.07394284 0.56573455 0.90954728 1 + C C8 1 -0.02191364 0.36203905 0.42774135 1 + C C9 1 0.67077162 0.72055347 0.11164502 1 + C C10 1 0.57145125 0.53757523 0.30585075 1 + C C11 1 0.33259126 0.77003418 0.94107265 1 + C C12 1 0.55566067 0.80532683 0.70132856 1 + C C13 1 -0.00861206 0.05588800 0.97696824 1 +",-154.17103857142857 +6194,C-102901-5226-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46624000 +_cell_length_b 3.30932000 +_cell_length_c 8.22141000 +_cell_angle_alpha 51.12100000 +_cell_angle_beta 72.94836000 +_cell_angle_gamma 76.21164000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.80608937 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30677061 0.11209422 0.76073129 1 + C C1 1 0.45344683 0.04643353 0.04879731 1 + C C2 1 0.01636324 0.24129898 0.91996026 1 + C C3 1 0.49029027 0.65272018 0.54769310 1 + C C4 1 0.78823898 0.52256755 0.38797951 1 + C C5 1 0.91552114 -0.07425324 0.54715950 1 + C C6 1 0.88210767 0.83865049 0.76116386 1 + C C7 1 0.35297006 0.71620618 0.25907568 1 +",-154.17732875 +1498,C-157693-2980-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43866000 +_cell_length_b 2.55086000 +_cell_length_c 7.31536000 +_cell_angle_alpha 60.50795000 +_cell_angle_beta 88.73863000 +_cell_angle_gamma 88.24888000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.59019536 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49694507 -0.03054492 0.22834892 1 + C C1 1 0.49931602 0.63303363 0.45790363 1 + C C2 1 0.00561590 0.48226374 0.89903267 1 + C C3 1 0.50809400 0.65073749 0.79111907 1 + C C4 1 -0.00058114 0.13732960 0.12052388 1 + C C5 1 0.50602924 -0.01293333 0.56154383 1 +",-154.07072483333334 +9327,C-92158-6662-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48549000 +_cell_length_b 4.53499000 +_cell_length_c 5.92515000 +_cell_angle_alpha 109.64396000 +_cell_angle_beta 77.83392000 +_cell_angle_gamma 105.92379000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.96564492 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08540978 0.60048109 0.17155460 1 + C C1 1 0.71624767 0.31096181 0.61168171 1 + C C2 1 0.55171428 0.20129544 0.83014838 1 + C C3 1 0.33705398 0.14111143 0.21051566 1 + C C4 1 0.04533575 0.78607895 0.43157410 1 + C C5 1 0.52133624 0.38898116 0.08990707 1 + C C6 1 0.87912090 0.67720272 0.65090681 1 + C C7 1 1.26979871 0.84931770 0.05211224 1 + C C8 1 0.38842136 0.84474511 0.79820682 1 + C C9 1 0.20872843 0.14362471 0.46392211 1 +",-154.09560100000002 +5290,C-170376-6835-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48143000 +_cell_length_b 3.74187000 +_cell_length_c 4.57731000 +_cell_angle_alpha 90.05337000 +_cell_angle_beta 57.14503000 +_cell_angle_gamma 90.00512000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.70295263 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60083308 0.93997465 0.40610113 1 + C C1 1 0.30417152 0.20692607 0.70169649 1 + C C2 1 0.89500954 0.20644010 0.11124561 1 + C C3 1 0.39462789 0.44356531 0.11167538 1 + C C4 1 0.80381093 0.44427004 0.70212222 1 + C C5 1 0.10043865 0.71058172 0.40648027 1 +",-154.15367683333332 +5388,C-141041-1809-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.30338000 +_cell_length_b 3.72804000 +_cell_length_c 3.72824000 +_cell_angle_alpha 70.54282000 +_cell_angle_beta 54.70597000 +_cell_angle_gamma 54.70094000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.84351851 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26034956 0.20768966 0.51510417 1 + C C1 1 0.51024082 0.20784121 1.01514083 1 + C C2 1 0.51029395 0.70763769 0.51508970 1 + C C3 1 0.26038953 0.45802693 0.76471334 1 + C C4 1 0.76014935 0.45818730 0.76476654 1 + C C5 1 0.76018918 0.70781301 0.01510293 1 +",-154.08075416666665 +1306,C-28258-8310-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48068000 +_cell_length_b 3.68890000 +_cell_length_c 4.84097000 +_cell_angle_alpha 111.47634000 +_cell_angle_beta 104.83327000 +_cell_angle_gamma 109.66921000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99474736 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.92723542 0.46196278 0.12407420 1 + C C1 1 -0.04992918 0.80552841 0.82651272 1 + C C2 1 0.22430968 0.27881118 0.90192733 1 + C C3 1 0.90941651 0.22248195 0.33021760 1 + C C4 1 0.24042665 0.51773722 0.69532128 1 + C C5 1 0.20082381 0.93476157 0.19951637 1 +",-154.31009233333333 +8137,C-57124-393-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43744000 +_cell_length_b 4.15987000 +_cell_length_c 9.53105000 +_cell_angle_alpha 114.24101000 +_cell_angle_beta 82.66359000 +_cell_angle_gamma 90.02781000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 87.25274901 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58143967 1.06408176 0.08095946 1 + C C1 1 0.19819767 0.43050768 -0.13479803 1 + C C2 1 0.69106218 0.28963265 -0.12047261 1 + C C3 1 0.04369045 0.09355596 0.15564090 1 + C C4 1 0.96010000 0.15114677 0.32252646 1 + C C5 1 0.44561928 0.99198044 0.35231126 1 + C C6 1 0.90783171 0.56653528 0.42446355 1 + C C7 1 0.28761687 0.65995474 0.66622915 1 + C C8 1 -0.17597482 0.62618968 0.59130661 1 + C C9 1 0.67095814 -0.02984716 0.91040261 1 + C C10 1 0.20751000 0.75331396 0.83647348 1 + C C11 1 0.42413373 0.72315873 0.39331275 1 +",-154.27280249999998 +906,C-107766-482-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.87359000 +_cell_length_b 6.03405000 +_cell_length_c 5.27373000 +_cell_angle_alpha 95.56901000 +_cell_angle_beta 114.58747000 +_cell_angle_gamma 127.66251000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.45537117 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63467463 0.17139708 0.60575741 1 + C C1 1 1.13438141 0.67142433 0.60571737 1 + C C2 1 1.13523031 1.00497641 0.27217814 1 + C C3 1 0.63484745 0.67138935 1.10571795 1 + C C4 1 0.63533942 0.50495613 0.27219046 1 + C C5 1 -0.36452586 0.00497799 0.77217794 1 + C C6 1 0.13367233 0.17131810 0.10577384 1 + C C7 1 1.13452652 0.50489801 0.77216840 1 +",-154.36442875 +3560,C-172930-9950-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48988000 +_cell_length_b 3.59298000 +_cell_length_c 4.35470000 +_cell_angle_alpha 84.29014000 +_cell_angle_beta 106.59757000 +_cell_angle_gamma 110.33358000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00788111 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17652395 0.90294230 0.06179416 1 + C C1 1 0.25787325 0.27235269 0.85564861 1 + C C2 1 0.73304851 0.64217746 0.43728356 1 + C C3 1 0.65066913 0.27187924 0.64336226 1 + C C4 1 0.36425330 0.90235674 0.43760557 1 + C C5 1 0.54567195 0.64279767 1.06145385 1 +",-154.19625716666667 +9095,C-96674-5773-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47265000 +_cell_length_b 4.46986000 +_cell_length_c 4.24974000 +_cell_angle_alpha 111.44356000 +_cell_angle_beta 89.95826000 +_cell_angle_gamma 123.63521000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.14377479 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64818437 0.33033642 0.17073659 1 + C C1 1 0.53742945 0.71848443 0.94766715 1 + C C2 1 0.08359663 0.76523564 0.44853941 1 + C C3 1 0.69422368 0.87557802 0.67005786 1 + C C4 1 0.24049736 0.92218102 0.17087455 1 + C C5 1 0.12868781 0.31034417 0.94779374 1 +",-154.2948266666667 +5280,C-53797-7447-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48232000 +_cell_length_b 6.07322000 +_cell_length_c 5.57127000 +_cell_angle_alpha 42.72068000 +_cell_angle_beta 89.96847000 +_cell_angle_gamma 89.95070000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.98133101 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42183800 0.32594566 0.56997055 1 + C C1 1 0.42139687 0.78949787 0.51354056 1 + C C2 1 0.92159790 0.52220368 0.03293654 1 + C C3 1 0.92181136 0.47173654 0.34275940 1 + C C4 1 -0.07834470 0.30132381 0.98741280 1 + C C5 1 0.42170720 0.42171328 0.75715855 1 + C C6 1 0.42151963 -0.04011914 0.86888014 1 + C C7 1 0.92148506 0.83945169 0.09911130 1 + C C8 1 0.92136755 0.93524748 0.28627523 1 + C C9 1 0.42146443 0.73901912 -0.17662399 1 +",-154.40229 +5061,C-9646-232-61,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44662000 +_cell_length_b 5.69614000 +_cell_length_c 7.47185000 +_cell_angle_alpha 74.33883000 +_cell_angle_beta 80.57922000 +_cell_angle_gamma 89.95807000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 98.80820993 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85353811 0.78174745 0.55059448 1 + C C1 1 0.59087968 0.38351616 0.07799999 1 + C C2 1 0.55287708 0.81679095 0.14490084 1 + C C3 1 0.04207525 -0.02936749 0.16947639 1 + C C4 1 0.89942458 0.58400910 0.45218456 1 + C C5 1 0.20972595 0.24006799 0.84362602 1 + C C6 1 0.94375237 0.98694545 0.37347502 1 + C C7 1 0.85575644 0.31985039 0.55215824 1 + C C8 1 0.75544394 0.24466924 0.75279895 1 + C C9 1 0.11060672 0.24447520 1.03985355 1 + C C10 1 0.48799461 0.36429481 0.28183883 1 + C C11 1 0.29411383 0.77183862 0.66764740 1 + C C12 1 0.93910731 0.23191416 0.38390313 1 + C C13 1 0.19860407 0.73211083 0.85564295 1 + C C14 1 0.46328941 0.60718202 0.32525815 1 + C C15 1 0.63874964 0.68130391 0.97344520 1 +",-154.110164375 +1706,C-113076-4059-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43152000 +_cell_length_b 4.64617000 +_cell_length_c 5.81747000 +_cell_angle_alpha 66.81804000 +_cell_angle_beta 78.82142000 +_cell_angle_gamma 73.37287000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.64225727 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34528383 0.10278543 0.82303737 1 + C C1 1 0.09529696 0.85200735 0.57370542 1 + C C2 1 0.59535086 0.35199727 0.07371761 1 + C C3 1 0.51252429 0.93504968 0.65762671 1 + C C4 1 0.76282264 0.18408380 0.90845727 1 + C C5 1 0.84511983 0.60298841 0.32287444 1 + C C6 1 0.26265474 0.68426676 0.40831336 1 + C C7 1 1.01258036 0.43515500 0.15754103 1 +",-154.45770375 +5905,C-73639-7493-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.39868000 +_cell_length_b 3.31424000 +_cell_length_c 9.65823000 +_cell_angle_alpha 114.70504000 +_cell_angle_beta 105.58845000 +_cell_angle_gamma 90.92919000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 94.16532149 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81863508 0.76422072 0.81282765 1 + C C1 1 0.48336214 0.40910914 0.81004972 1 + C C2 1 0.44763186 0.26127401 0.53484247 1 + C C3 1 0.26377056 0.79570940 0.90028417 1 + C C4 1 0.19499505 0.56209142 0.33074998 1 + C C5 1 0.93219227 0.75291490 0.54457051 1 + C C6 1 0.27479446 -0.17434121 0.06839603 1 + C C7 1 0.60894257 0.86777111 0.42370384 1 + C C8 1 0.85889220 0.90832238 0.32493590 1 + C C9 1 0.09316423 0.35947103 0.43301782 1 + C C10 1 -0.08275702 0.46772946 0.06275759 1 + C C11 1 0.05534697 0.21211276 0.15809977 1 + C C12 1 0.34599696 1.05894831 0.63717366 1 + C C13 1 0.62273574 0.15442075 0.90573996 1 + C C14 1 0.68249313 0.71282196 0.64327956 1 + C C15 1 0.72030520 0.85763778 0.15551986 1 +",-154.1924 +7075,C-72750-6436-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46124000 +_cell_length_b 3.35616000 +_cell_length_c 4.48581000 +_cell_angle_alpha 111.95913000 +_cell_angle_beta 84.62900000 +_cell_angle_gamma 104.48176000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 33.27405365 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82577549 0.36326899 0.83910285 1 + C C1 1 0.61826761 0.88328896 0.60528416 1 + C C2 1 0.03691603 0.60985871 0.60529835 1 + C C3 1 0.11836804 0.22246241 0.28273343 1 + C C4 1 0.32600402 0.46907766 0.04976552 1 + C C5 1 0.53695801 0.94919407 0.28267250 1 +",-154.20188266666665 +9425,C-107740-6840-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.40424000 +_cell_length_b 3.35182000 +_cell_length_c 4.58242000 +_cell_angle_alpha 68.51842000 +_cell_angle_beta 90.80207000 +_cell_angle_gamma 92.09024000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.62274292 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31859345 0.45781614 0.45118718 1 + C C1 1 0.66459792 0.53456322 0.63296926 1 + C C2 1 0.49821956 0.76000055 0.84689143 1 + C C3 1 0.02199340 0.13540104 1.13175851 1 + C C4 1 0.83139723 0.09461721 0.84682368 1 + C C5 1 1.01066137 0.79405677 0.45117889 1 + C C6 1 0.30875457 0.43433951 0.13214779 1 + C C7 1 0.16462180 0.02318047 0.65627576 1 +",-154.19697 +9151,C-177268-8621-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43366000 +_cell_length_b 4.22529000 +_cell_length_c 6.43660000 +_cell_angle_alpha 131.57593000 +_cell_angle_beta 112.19783000 +_cell_angle_gamma 73.32350000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.78050367 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03218479 0.09515869 0.26533840 1 + C C1 1 0.17516037 0.30457775 1.01252751 1 + C C2 1 0.73301997 0.60809172 0.72469023 1 + C C3 1 0.93261498 0.27174671 0.75323949 1 + C C4 1 0.78895084 1.06226806 1.00599019 1 + C C5 1 0.22769891 0.75884722 0.29362063 1 + C C6 1 0.08862786 0.53166600 0.54095947 1 + C C7 1 0.87327369 0.83533344 0.47753277 1 +",-154.2284925 +5073,C-152569-5742-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.44676000 +_cell_length_b 3.39638000 +_cell_length_c 6.40687000 +_cell_angle_alpha 66.99661000 +_cell_angle_beta 66.26428000 +_cell_angle_gamma 92.18151000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.47613532 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58447649 0.07533747 0.60110099 1 + C C1 1 0.74988017 0.74684695 -0.06005752 1 + C C2 1 0.41512645 0.38136112 -0.05142398 1 + C C3 1 0.69430128 0.19580050 0.77754977 1 + C C4 1 0.25867642 0.01176732 0.20354472 1 + C C5 1 0.52983635 0.72589660 0.19636868 1 + C C6 1 0.37292692 0.35562064 0.45139254 1 + C C7 1 1.03806993 0.98996531 0.45995843 1 + C C8 1 0.20332523 0.66139668 0.79884182 1 + C C9 1 0.09359806 0.54074421 0.62234885 1 +",-154.118294 +5958,C-141018-4458-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.49051000 +_cell_length_b 3.38153000 +_cell_length_c 6.87962000 +_cell_angle_alpha 119.44249000 +_cell_angle_beta 120.48690000 +_cell_angle_gamma 90.00070000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.47456792 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.29861913 0.12044161 0.23339318 1 + C C1 1 -0.04648456 0.61413711 0.05099818 1 + C C2 1 0.74577376 1.04232829 0.40535633 1 + C C3 1 0.19495344 0.54216725 0.40530505 1 + C C4 1 0.98730190 0.82286138 0.75962143 1 + C C5 1 0.16952444 0.49156074 0.60465623 1 + C C6 1 0.27900750 0.26171109 0.05086028 1 + C C7 1 0.64206811 -0.03562669 0.57738545 1 + C C8 1 0.66163910 0.47040085 0.75975524 1 + C C9 1 0.77128760 0.59309769 0.20608703 1 +",-154.319786 +9452,C-92111-7590-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43743000 +_cell_length_b 4.23221000 +_cell_length_c 6.53361000 +_cell_angle_alpha 84.37114000 +_cell_angle_beta 100.78314000 +_cell_angle_gamma 89.98332000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 65.87752580 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.00577263 0.53267797 -0.00198363 1 + C C1 1 0.45843706 0.39277513 0.90340761 1 + C C2 1 0.46380276 0.03950984 0.92088069 1 + C C3 1 0.34649088 0.48377909 0.67306248 1 + C C4 1 1.15978418 0.12799552 0.30762702 1 + C C5 1 0.67784114 0.61469889 0.33931494 1 + C C6 1 -0.03072090 0.88041091 0.93346556 1 + C C7 1 0.66708246 0.96860328 0.32300965 1 + C C8 1 1.12908272 0.47576281 0.24365442 1 + C C9 1 0.79517486 0.52076717 0.57018665 1 +",-154.277097 +2240,C-141068-2442-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48111000 +_cell_length_b 3.68913000 +_cell_length_c 4.84025000 +_cell_angle_alpha 122.62730000 +_cell_angle_beta 75.18486000 +_cell_angle_gamma 109.67302000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98017050 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.86105982 0.97022135 0.74407841 1 + C C1 1 0.43940795 0.25782841 0.87509757 1 + C C2 1 0.97919047 0.84091842 0.37104982 1 + C C3 1 0.66011499 0.49675956 0.66897834 1 + C C4 1 1.18014693 0.31411439 0.44667075 1 + C C5 1 0.40076395 0.55314266 0.24011731 1 +",-154.307958 +6803,C-176665-1085-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.84516000 +_cell_length_b 3.49584000 +_cell_length_c 3.98659000 +_cell_angle_alpha 122.38937000 +_cell_angle_beta 104.03890000 +_cell_angle_gamma 82.04563000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.89724373 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77269259 0.72867391 0.78856650 1 + C C1 1 0.96540861 0.32399182 0.57441592 1 + C C2 1 0.46395994 0.38087035 0.13552855 1 + C C3 1 0.46478214 0.76221944 0.51758535 1 + C C4 1 0.77291689 0.10921802 0.17093564 1 + C C5 1 0.27201332 1.16671895 0.73165484 1 +",-154.1099955 +7544,C-90831-4076-60,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.44204000 +_cell_length_b 4.92081000 +_cell_length_c 4.87803000 +_cell_angle_alpha 120.73210000 +_cell_angle_beta 70.08375000 +_cell_angle_gamma 68.88260000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.09239925 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41274619 0.86093540 0.84959650 1 + C C1 1 0.42943699 1.02319176 0.17099566 1 + C C2 1 0.41138839 0.53115362 0.68007480 1 + C C3 1 1.26354896 0.09084915 0.74291566 1 + C C4 1 0.57975821 0.43264765 0.08472606 1 + C C5 1 0.43090434 0.35291298 0.34049260 1 + C C6 1 0.57839842 0.79320809 0.27774712 1 + C C7 1 0.26224329 0.45135556 0.93591271 1 +",-154.1154625 +4598,C-72710-1910-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48684000 +_cell_length_b 3.95547000 +_cell_length_c 6.25372000 +_cell_angle_alpha 113.17599000 +_cell_angle_beta 89.96722000 +_cell_angle_gamma 90.00825000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.55118638 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49925503 0.48030335 0.69048885 1 + C C1 1 0.49962677 0.34356816 0.89141992 1 + C C2 1 0.99888729 0.85781425 0.49620021 1 + C C3 1 0.49931557 0.63447473 0.13738567 1 + C C4 1 0.49913206 0.03310707 0.22818359 1 + C C5 1 -0.00090663 0.56625273 0.25116657 1 + C C6 1 -0.00038017 0.11069107 -0.10233264 1 + C C7 1 0.99931605 0.16716949 0.15921731 1 + C C8 1 0.49890310 0.09056430 0.48980086 1 + C C9 1 -0.00068877 0.72054426 0.69678506 1 +",-154.326981 +6520,C-90796-891-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47792000 +_cell_length_b 3.86346000 +_cell_length_c 8.66259000 +_cell_angle_alpha 102.83482000 +_cell_angle_beta 106.64251000 +_cell_angle_gamma 89.99295000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 77.29163212 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33779439 1.01810603 1.06928685 1 + C C1 1 0.33788035 0.61603999 0.06948737 1 + C C2 1 0.23120198 0.51757464 0.46616780 1 + C C3 1 0.73958135 0.07675226 0.97188896 1 + C C4 1 0.56141276 0.48809974 0.79571229 1 + C C5 1 0.56135629 0.87127473 0.79590773 1 + C C6 1 0.47077481 0.38238387 0.20455289 1 + C C7 1 0.73976040 0.45991734 0.97209859 1 + C C8 1 -0.17058124 0.56612644 0.56394349 1 + C C9 1 0.96466111 0.93023608 0.69906648 1 + C C10 1 -0.03531276 0.33214449 0.69885771 1 + C C11 1 0.06790175 0.43101421 0.30205643 1 +",-154.2462525 +7071,C-142753-3906-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45620000 +_cell_length_b 3.66048000 +_cell_length_c 6.42553000 +_cell_angle_alpha 76.20832000 +_cell_angle_beta 79.03674000 +_cell_angle_gamma 70.55660000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.51702532 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49917004 0.80035929 0.72594396 1 + C C1 1 0.48089546 0.59415219 0.96879762 1 + C C2 1 0.85490263 0.76183824 0.05590760 1 + C C3 1 0.27404987 1.20521997 0.77337513 1 + C C4 1 0.21724244 0.68806942 0.40032124 1 + C C5 1 1.12561340 0.63380009 0.63797891 1 + C C6 1 0.75943329 0.71198092 0.29335494 1 + C C7 1 0.70887557 0.18976569 0.91998580 1 +",-154.27611625 +26,C-172941-6659-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43061000 +_cell_length_b 3.92984000 +_cell_length_c 7.56479000 +_cell_angle_alpha 93.42646000 +_cell_angle_beta 81.42388000 +_cell_angle_gamma 89.55449000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 71.31231111 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67557466 0.18115087 0.29803325 1 + C C1 1 0.47548938 0.98086265 0.69809997 1 + C C2 1 0.74449006 0.91709911 0.16361295 1 + C C3 1 0.27893400 0.78111206 0.09788418 1 + C C4 1 1.07347935 0.58100410 0.49817749 1 + C C5 1 0.94348973 0.11698530 0.76354832 1 + C C6 1 0.87865803 0.38091884 0.89794529 1 + C C7 1 0.54056054 0.71697627 0.56372549 1 + C C8 1 0.14092916 0.31704255 0.36379086 1 + C C9 1 0.34597621 0.51709944 0.96347110 1 +",-154.454464 +8782,C-145335-4867-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42632000 +_cell_length_b 4.15210000 +_cell_length_c 6.26280000 +_cell_angle_alpha 110.25575000 +_cell_angle_beta 78.91693000 +_cell_angle_gamma 89.92199000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.92934508 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71756897 0.22150509 0.40543928 1 + C C1 1 0.74146637 0.84771245 0.36088998 1 + C C2 1 0.20340118 0.39203632 0.43668038 1 + C C3 1 0.41622922 0.46476814 0.01607545 1 + C C4 1 0.86753637 0.60942862 0.11490205 1 + C C5 1 0.51271473 0.15111540 0.82279992 1 + C C6 1 0.18392359 0.76535199 0.47889790 1 + C C7 1 0.06041268 0.00649279 0.72425654 1 +",-154.22957125 +401,C-172937-7452-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44182000 +_cell_length_b 4.53890000 +_cell_length_c 5.41696000 +_cell_angle_alpha 76.91153000 +_cell_angle_beta 89.99743000 +_cell_angle_gamma 89.96848000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.47744537 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.10030479 0.56510028 0.51132260 1 + C C1 1 0.09999220 0.93446947 0.76402558 1 + C C2 1 0.10030022 0.44289166 0.79185407 1 + C C3 1 0.60032357 0.47109311 0.37519019 1 + C C4 1 0.59983097 0.10596204 0.36088931 1 + C C5 1 0.59913333 0.03458240 1.10083794 1 + C C6 1 0.10019113 0.65350619 0.94921298 1 + C C7 1 0.10014843 -0.06242013 0.49653714 1 + C C8 1 1.09912334 0.13964433 0.92908535 1 + C C9 1 0.59980971 0.67890224 0.11364664 1 +",-154.078666 +1327,C-107727-1562-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.38268000 +_cell_length_b 4.62726000 +_cell_length_c 6.07837000 +_cell_angle_alpha 120.23998000 +_cell_angle_beta 116.54506000 +_cell_angle_gamma 94.03853000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 88.02940302 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41120898 0.92384277 0.65820821 1 + C C1 1 0.15189514 0.39680600 0.76701283 1 + C C2 1 0.29623388 0.56277383 0.42133233 1 + C C3 1 0.86121329 0.51953060 0.68380210 1 + C C4 1 0.50847901 0.34889030 0.42144030 1 + C C5 1 0.93432411 0.44762964 0.18306322 1 + C C6 1 -0.02378657 0.88058438 0.92079520 1 + C C7 1 0.76385264 0.09430395 0.92077399 1 + C C8 1 0.45969335 0.70485789 0.07560255 1 + C C9 1 0.12013781 1.04616283 0.57499784 1 + C C10 1 0.33820469 -0.00430419 0.15876728 1 + C C11 1 0.81240366 0.73789681 0.26647754 1 +",-154.28033833333333 +4779,C-176646-2657-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42640000 +_cell_length_b 4.22614000 +_cell_length_c 4.22508000 +_cell_angle_alpha 88.27541000 +_cell_angle_beta 90.00677000 +_cell_angle_gamma 89.99465000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.30563831 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64928893 0.30509153 0.23137977 1 + C C1 1 0.15045540 0.87063923 0.79766594 1 + C C2 1 1.14990995 0.21974934 0.73677267 1 + C C3 1 0.65043189 0.71420468 0.82149639 1 + C C4 1 0.64996480 0.36507922 0.88253088 1 + C C5 1 0.14935004 0.27959610 0.38807884 1 +",-154.3125705 +8962,C-172939-8068-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45229000 +_cell_length_b 4.53381000 +_cell_length_c 6.08845000 +_cell_angle_alpha 129.97113000 +_cell_angle_beta 101.64352000 +_cell_angle_gamma 105.55720000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.08533656 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.15441152 0.32835947 0.64329394 1 + C C1 1 1.06478818 0.65631690 0.13707692 1 + C C2 1 0.72462916 0.78748337 0.32565287 1 + C C3 1 0.69599957 0.59696917 0.45423898 1 + C C4 1 0.81324099 0.45856817 0.83161684 1 + C C5 1 0.18978139 0.52127933 0.51674986 1 +",-154.24976166666667 +346,C-106837-6296-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43739000 +_cell_length_b 3.48480000 +_cell_length_c 9.79696000 +_cell_angle_alpha 95.07365000 +_cell_angle_beta 82.78123000 +_cell_angle_gamma 69.53668000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 76.55619377 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53392285 0.12167261 0.24055354 1 + C C1 1 0.15704783 0.48981656 0.61962438 1 + C C2 1 0.25893100 -0.02095557 0.94276487 1 + C C3 1 0.78853738 0.71344151 0.14476709 1 + C C4 1 0.50541563 0.58161520 0.84151870 1 + C C5 1 0.35492642 0.67317535 1.05514565 1 + C C6 1 0.60730045 0.51935560 0.69066828 1 + C C7 1 0.89711845 0.39037945 0.24330326 1 + C C8 1 0.50802918 0.02718066 0.38523256 1 + C C9 1 0.70914726 0.60684474 0.40092591 1 + C C10 1 0.26362879 0.43353455 0.46710431 1 + C C11 1 -0.38694825 0.26981294 0.94286475 1 +",-154.10597083333332 +2094,C-57144-6540-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.39085000 +_cell_length_b 3.39516000 +_cell_length_c 6.65775000 +_cell_angle_alpha 104.82099000 +_cell_angle_beta 75.24649000 +_cell_angle_gamma 90.00821000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.48076836 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60846851 0.99228206 0.43096623 1 + C C1 1 0.69908270 0.72906551 0.56588677 1 + C C2 1 0.19854851 0.22930817 0.56622800 1 + C C3 1 0.35032212 0.75202475 0.93077144 1 + C C4 1 0.30072200 0.63843807 0.70012662 1 + C C5 1 0.68636643 1.06774048 0.93114467 1 + C C6 1 0.95079132 -0.02344106 0.06591596 1 + C C7 1 -0.07659275 0.32899695 0.43128010 1 + C C8 1 0.96439792 -0.04599922 0.70035342 1 + C C9 1 0.72533084 0.71181831 0.19986288 1 + C C10 1 0.03998068 0.37566665 0.20022002 1 + C C11 1 0.45057722 0.47648571 0.06534237 1 +",-154.33328583333335 +7731,C-172951-5413-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42642000 +_cell_length_b 6.05123000 +_cell_length_c 8.10779000 +_cell_angle_alpha 111.99176000 +_cell_angle_beta 72.87162000 +_cell_angle_gamma 113.00669000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 100.06077678 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82316860 0.45625243 -0.03150060 1 + C C1 1 0.61759068 0.80659423 0.53062855 1 + C C2 1 0.60754792 0.30327722 0.53391160 1 + C C3 1 0.69307214 0.69435987 0.34038500 1 + C C4 1 1.10087021 0.87912312 0.61954612 1 + C C5 1 0.31695458 0.04213155 0.06058262 1 + C C6 1 0.79016576 0.24989582 0.79647299 1 + C C7 1 0.12788942 0.08267382 0.79347140 1 + C C8 1 0.30991661 0.53200642 0.05712090 1 + C C9 1 0.22586952 0.14140426 0.25153348 1 + C C10 1 0.70342903 0.20939102 0.34260011 1 + C C11 1 0.03192343 0.31868976 0.62565023 1 + C C12 1 -0.11267767 1.01967647 -0.03257038 1 + C C13 1 0.23956685 0.64749273 0.24651026 1 +",-154.24643714285713 +2627,C-193954-5904-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45151000 +_cell_length_b 3.41816000 +_cell_length_c 5.69896000 +_cell_angle_alpha 103.79361000 +_cell_angle_beta 102.09155000 +_cell_angle_gamma 111.46286000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.76982907 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.17133990 0.32132988 1.06024716 1 + C C1 1 0.69326894 0.23760246 0.19230304 1 + C C2 1 -0.05588649 0.46308974 0.46847586 1 + C C3 1 0.34440874 0.73150273 0.00174613 1 + C C4 1 0.56797716 0.58827251 0.59347947 1 + C C5 1 0.82186044 0.81489717 0.86990754 1 +",-154.09535733333334 +7122,C-90863-258-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44610000 +_cell_length_b 5.99082000 +_cell_length_c 6.29415000 +_cell_angle_alpha 66.25869000 +_cell_angle_beta 101.18510000 +_cell_angle_gamma 78.21381000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 78.62504449 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.05355372 -0.04193704 0.55742380 1 + C C1 1 0.63346423 0.58053902 0.55765950 1 + C C2 1 0.92546018 0.49325187 0.04861983 1 + C C3 1 0.33347333 0.55225953 0.92376576 1 + C C4 1 0.21284659 0.05685390 0.18718551 1 + C C5 1 0.67481642 1.03583721 0.08946393 1 + C C6 1 0.11803851 0.38790090 0.32877450 1 + C C7 1 0.13893392 0.65585355 0.64358739 1 + C C8 1 0.57937454 1.01201029 0.87692987 1 + C C9 1 0.04283183 -0.01134845 0.78054793 1 + C C10 1 0.62355405 0.46295438 0.41531020 1 + C C11 1 0.30970353 0.08546145 0.41155016 1 +",-154.2201225 +1536,C-141020-5549-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44820000 +_cell_length_b 4.85251000 +_cell_length_c 5.44974000 +_cell_angle_alpha 71.28557000 +_cell_angle_beta 90.07443000 +_cell_angle_gamma 104.59878000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.11570977 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29643554 0.02181694 0.72887792 1 + C C1 1 -0.02993307 0.37399220 0.01558311 1 + C C2 1 0.71049198 0.84978056 0.39894906 1 + C C3 1 0.02766273 0.48016769 0.72960117 1 + C C4 1 1.06861837 0.57175816 0.17438150 1 + C C5 1 0.55701061 0.54667956 0.34548428 1 + C C6 1 0.80438755 0.04351740 0.11871905 1 + C C7 1 0.19881361 -0.17646278 0.57032146 1 + C C8 1 0.46291205 0.35251577 0.62588653 1 + C C9 1 0.24061593 -0.08421859 1.01479293 1 +",-154.179128 +1095,C-106837-6296-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.36438000 +_cell_length_b 5.88547000 +_cell_length_c 5.69989000 +_cell_angle_alpha 107.62244000 +_cell_angle_beta 103.54944000 +_cell_angle_gamma 112.19641000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 91.49216061 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76473339 0.62906229 0.30486968 1 + C C1 1 0.60357002 1.01678208 0.47963476 1 + C C2 1 0.90046760 0.22950045 0.20574580 1 + C C3 1 0.75795369 0.50103453 0.02381381 1 + C C4 1 0.98262690 0.83636415 0.89064457 1 + C C5 1 0.24355658 0.81401886 0.54508846 1 + C C6 1 0.31903335 0.48294398 0.82450813 1 + C C7 1 -0.01466194 0.18678259 0.74674046 1 + C C8 1 0.99360465 0.99837997 0.15623672 1 + C C9 1 0.64959701 0.83422309 0.25220537 1 + C C10 1 0.18741677 0.67300305 -0.00372933 1 + C C11 1 0.51746314 0.18755369 0.34028301 1 + C C12 1 0.43901463 0.44181121 0.39728510 1 + C C13 1 0.23146020 0.01607411 0.78401731 1 + C C14 1 0.48426946 0.63227744 0.65880641 1 + C C15 1 0.72876164 0.23055042 0.94542323 1 +",-154.1393425 +278,C-102873-2379-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26561000 +_cell_length_b 3.42702000 +_cell_length_c 4.54357000 +_cell_angle_alpha 71.36975000 +_cell_angle_beta 89.96700000 +_cell_angle_gamma 89.94916000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.18401493 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51581915 0.37710696 0.14430036 1 + C C1 1 0.38707086 0.87759100 0.64423332 1 + C C2 1 0.88718735 0.32222101 0.34122922 1 + C C3 1 1.01508707 0.82227736 0.84104202 1 + C C4 1 0.23423203 1.01734977 0.30998719 1 + C C5 1 0.66602550 0.51717050 0.80993442 1 + C C6 1 0.73347585 0.18365991 0.67507324 1 + C C7 1 1.16551198 0.68389669 0.17529823 1 +",-154.189915 +9510,C-106863-9358-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47578000 +_cell_length_b 4.18323000 +_cell_length_c 5.39340000 +_cell_angle_alpha 112.80345000 +_cell_angle_beta 62.68274000 +_cell_angle_gamma 89.99156000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.65616623 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.13417091 0.35740764 0.65005539 1 + C C1 1 0.12319286 0.11387584 0.16162383 1 + C C2 1 1.12377921 0.48271512 0.16108782 1 + C C3 1 0.77885579 0.53516715 0.00629377 1 + C C4 1 -0.21073932 0.14966692 0.49491685 1 + C C5 1 0.77849125 -0.09359056 1.00663678 1 + C C6 1 1.13454617 0.72743332 0.64966276 1 + C C7 1 -0.21029376 0.77957887 0.49436410 1 +",-154.40617125 +8394,C-73647-3984-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.14067000 +_cell_length_b 4.14145000 +_cell_length_c 5.31303000 +_cell_angle_alpha 129.94032000 +_cell_angle_beta 129.93583000 +_cell_angle_gamma 71.51267000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.85819284 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76447782 0.59515845 0.69194762 1 + C C1 1 0.03339467 0.36468113 0.31360748 1 + C C2 1 0.43974023 0.27141267 0.36724600 1 + C C3 1 -0.06001308 0.77119451 0.36767679 1 + C C4 1 0.17094130 0.50176492 0.74584145 1 + C C5 1 0.53358998 0.86476426 1.10847492 1 + C C6 1 0.67073843 0.00158018 0.95115904 1 + C C7 1 0.26431995 0.09532108 0.69207359 1 +",-154.1819625 +3243,C-113062-5806-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47420000 +_cell_length_b 4.28020000 +_cell_length_c 4.80329000 +_cell_angle_alpha 89.99668000 +_cell_angle_beta 58.97567000 +_cell_angle_gamma 90.00124000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.59055555 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20460256 0.84050155 0.41127542 1 + C C1 1 0.07844253 0.34054918 1.03709814 1 + C C2 1 0.57822798 0.00705449 0.53716762 1 + C C3 1 1.07815625 0.50705105 0.53711247 1 + C C4 1 0.70456579 0.34049821 0.41120826 1 + C C5 1 0.57821473 0.84055431 0.03717936 1 + C C6 1 0.20454025 1.00719046 0.91126965 1 + C C7 1 0.70472122 0.50719125 -0.08879203 1 +",-154.518605 +4328,C-136229-8372-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42923000 +_cell_length_b 4.23284000 +_cell_length_c 4.23522000 +_cell_angle_alpha 82.24444000 +_cell_angle_beta 89.96697000 +_cell_angle_gamma 90.05832000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.15044407 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.94085472 0.50533034 0.94855110 1 + C C1 1 0.44091621 0.43002936 0.45929961 1 + C C2 1 0.44089999 0.36915485 0.81244691 1 + C C3 1 0.44109030 0.01605096 0.87455144 1 + C C4 1 -0.05910312 0.44327252 0.30209268 1 + C C5 1 0.94107470 0.85842867 -0.11107934 1 +",-154.25061683333334 +2529,C-73665-9416-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45152000 +_cell_length_b 4.61387000 +_cell_length_c 6.54022000 +_cell_angle_alpha 91.29315000 +_cell_angle_beta 111.56154000 +_cell_angle_gamma 98.67337000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.76785673 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.80948402 0.21004913 0.92519117 1 + C C1 1 0.39565310 1.04283235 1.01258694 1 + C C2 1 0.81213530 0.54390865 -0.00657114 1 + C C3 1 -0.30539740 0.04961736 0.26405617 1 + C C4 1 0.42155566 0.86977943 0.58341684 1 + C C5 1 0.98958980 0.58387282 0.23161234 1 + C C6 1 -0.06264255 0.70400329 0.65594363 1 + C C7 1 1.22955675 0.71128969 0.90735124 1 + C C8 1 0.20928537 0.88322028 0.33556601 1 + C C9 1 0.63675797 0.16891343 0.68804628 1 + C C10 1 0.65385200 0.39632185 0.53978096 1 + C C11 1 -0.02594343 0.35670672 0.38106798 1 +",-154.15125416666666 +6747,C-170890-7665-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.48328000 +_cell_length_b 4.61587000 +_cell_length_c 3.44310000 +_cell_angle_alpha 90.01582000 +_cell_angle_beta 85.28117000 +_cell_angle_gamma 111.66840000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 51.24605969 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57891266 0.93824120 0.75574808 1 + C C1 1 0.17784108 0.29287493 0.35604842 1 + C C2 1 0.83374123 0.28160603 0.69809836 1 + C C3 1 0.97779401 0.45954256 0.07149486 1 + C C4 1 0.23398418 0.80360031 1.01143183 1 + C C5 1 0.07482752 0.96621477 0.26774458 1 + C C6 1 0.63479019 0.44889835 0.41349099 1 + C C7 1 0.73837123 0.77627125 0.49832299 1 +",-154.11933625 +5173,C-189692-2339-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.59424000 +_cell_length_b 2.49098000 +_cell_length_c 4.34967000 +_cell_angle_alpha 73.35009000 +_cell_angle_beta 84.29304000 +_cell_angle_gamma 69.69730000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99260089 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27960964 0.15781540 0.25246665 1 + C C1 1 0.53821910 0.71797448 0.87580757 1 + C C2 1 -0.09077080 0.63439036 0.67026209 1 + C C3 1 0.27921899 0.34840440 -0.12421366 1 + C C4 1 0.53824912 0.52949587 0.25211914 1 + C C5 1 0.90936634 0.24048989 0.45776241 1 +",-154.19350266666666 +13,C-28246-1719-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42578000 +_cell_length_b 4.21403000 +_cell_length_c 4.86727000 +_cell_angle_alpha 90.00276000 +_cell_angle_beta 119.93978000 +_cell_angle_gamma 89.99537000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.11499302 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70500072 0.44821263 0.51920346 1 + C C1 1 0.76254439 0.79638367 0.57806959 1 + C C2 1 0.35927919 0.38668762 0.17177037 1 + C C3 1 0.70269163 0.36168006 0.01574755 1 + C C4 1 0.35403340 0.30026014 0.66789321 1 + C C5 1 0.29125177 0.95229508 0.60679222 1 +",-154.30582466666667 +9489,C-136251-4147-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43812000 +_cell_length_b 6.41054000 +_cell_length_c 5.27262000 +_cell_angle_alpha 127.50332000 +_cell_angle_beta 84.29334000 +_cell_angle_gamma 99.45321000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 64.48894796 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24700000 0.70212624 0.78402470 1 + C C1 1 0.78892564 0.37547386 0.27758518 1 + C C2 1 0.95734528 0.57192734 0.21002975 1 + C C3 1 0.72205051 1.08681403 0.63210435 1 + C C4 1 0.51957697 0.67811202 0.20937299 1 + C C5 1 0.22175123 0.95896875 0.12166104 1 + C C6 1 0.68223794 -0.05725947 0.27806134 1 + C C7 1 0.74164966 0.58393431 0.63200446 1 + C C8 1 0.24720904 0.20262955 0.12125860 1 + C C9 1 0.21766932 0.12071449 0.78392519 1 +",-154.13472 +975,C-56516-5203-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.48749000 +_cell_length_b 4.67962000 +_cell_length_c 3.48648000 +_cell_angle_alpha 103.12094000 +_cell_angle_beta 105.33767000 +_cell_angle_gamma 108.74570000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.83557250 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64144649 0.51000859 0.05623027 1 + C C1 1 0.09211421 0.72442547 1.13871090 1 + C C2 1 0.62579833 0.17475639 0.06043903 1 + C C3 1 -0.19661375 0.00997030 0.71772663 1 + C C4 1 0.17499316 0.95978428 0.97716483 1 + C C5 1 0.33165253 0.45983039 0.63472175 1 + C C6 1 0.93465451 0.22437362 0.48134392 1 + C C7 1 0.46401911 0.67480665 0.39904417 1 +",-154.10830125 +8245,C-34613-7933-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52424000 +_cell_length_b 4.44877000 +_cell_length_c 4.36660000 +_cell_angle_alpha 106.09713000 +_cell_angle_beta 85.89129000 +_cell_angle_gamma 99.13701000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.49581384 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41566603 0.93083221 0.75343104 1 + C C1 1 0.18894353 0.58703779 0.73048093 1 + C C2 1 0.46935415 0.56670584 0.20559267 1 + C C3 1 0.03189408 0.07153863 0.29243211 1 + C C4 1 0.24302290 0.40233275 0.44299834 1 + C C5 1 0.95309659 0.09200902 0.93322188 1 + C C6 1 0.49442119 0.91625114 0.38566834 1 + C C7 1 0.98895323 0.45746452 0.99881799 1 +",-154.078365 +7674,C-172947-9910-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.84973000 +_cell_length_b 6.63441000 +_cell_length_c 6.86702000 +_cell_angle_alpha 114.78016000 +_cell_angle_beta 106.24945000 +_cell_angle_gamma 109.98137000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 129.96517341 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26130610 0.22162503 0.48219165 1 + C C1 1 0.03555674 0.70214238 0.18422533 1 + C C2 1 0.26090640 0.55489608 0.81529393 1 + C C3 1 0.70179117 0.25777306 0.07299233 1 + C C4 1 -0.07315727 0.77685788 0.37053249 1 + C C5 1 1.59384698 0.99923900 0.92624667 1 + C C6 1 0.36939516 0.48015472 0.62901576 1 + C C7 1 0.36823828 0.14666399 0.29514712 1 + C C8 1 0.59357836 0.33245028 0.25938282 1 + C C9 1 0.70174727 0.92439416 0.73961407 1 + C C10 1 0.92665676 0.11031232 0.70372096 1 + C C11 1 1.03483867 0.03547330 0.51728381 1 + C C12 1 0.59414592 0.66602678 0.59308493 1 + C C13 1 0.03468534 0.36880461 0.85051629 1 + C C14 1 0.36871609 0.81341658 0.96194792 1 + C C15 1 -0.07239101 0.44368446 0.03750821 1 + C C16 1 0.70149370 0.59095234 0.40618338 1 + C C17 1 0.26042914 0.88823971 0.14844405 1 +",-154.45607666666666 +3572,C-80160-4880-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43259000 +_cell_length_b 4.20222000 +_cell_length_c 6.10857000 +_cell_angle_alpha 110.15652000 +_cell_angle_beta 78.36024000 +_cell_angle_gamma 90.06496000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.25462337 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.15922108 0.73881318 0.90864416 1 + C C1 1 0.38145819 0.77891210 0.40841892 1 + C C2 1 0.65946667 0.57162526 -0.09138612 1 + C C3 1 0.65927906 0.23881657 0.90863060 1 + C C4 1 0.88146108 0.27892511 0.40845520 1 + C C5 1 0.15943073 1.07159249 0.90859557 1 + C C6 1 0.88167677 0.61167998 0.40841450 1 + C C7 1 0.38164742 0.11173781 0.40845187 1 +",-154.45272375 +10146,C-136231-9145-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.31952000 +_cell_length_b 3.51872000 +_cell_length_c 3.51788000 +_cell_angle_alpha 120.02925000 +_cell_angle_beta 90.00075000 +_cell_angle_gamma 90.01072000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.57488955 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74054708 0.80075515 0.58107326 1 + C C1 1 0.57511980 0.26441752 0.81259985 1 + C C2 1 0.07518090 0.80074560 0.27677561 1 + C C3 1 0.40763534 0.49601999 0.27653639 1 + C C4 1 -0.09235243 0.56917739 0.81303115 1 + C C5 1 0.24050541 0.26443077 0.50872424 1 +",-154.41286633333334 +1015,C-130236-8568-66,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.41494000 +_cell_length_b 5.48544000 +_cell_length_c 9.80253000 +_cell_angle_alpha 90.20337000 +_cell_angle_beta 75.67418000 +_cell_angle_gamma 89.91786000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 125.81514323 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02522315 0.08448291 0.69557573 1 + C C1 1 0.13862446 0.13616442 0.07504317 1 + C C2 1 1.10915695 0.40545460 0.10880427 1 + C C3 1 0.81638504 0.56332226 0.89926993 1 + C C4 1 0.05657996 0.90538669 0.15590018 1 + C C5 1 0.38223843 0.42925341 0.33515150 1 + C C6 1 0.30496750 0.19643503 0.40968637 1 + C C7 1 0.52779135 0.50511351 0.18969645 1 + C C8 1 -0.39986695 0.08680011 0.62075621 1 + C C9 1 1.26286777 0.58167659 0.46149652 1 + C C10 1 0.53830183 0.78227313 0.17555526 1 + C C11 1 0.69064054 0.61345433 0.53325562 1 + C C12 1 0.87225306 0.08075521 0.84497451 1 + C C13 1 0.53841337 0.61822257 0.68100610 1 + C C14 1 0.96384796 0.60884554 0.75428884 1 + C C15 1 0.24960889 0.51865289 0.96629168 1 + C C16 1 0.29636525 0.09298299 0.91979285 1 + C C17 1 0.74078256 0.12999311 0.47441638 1 +",-154.10083055555555 +5945,C-47660-7998-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42676000 +_cell_length_b 4.81449000 +_cell_length_c 6.51015000 +_cell_angle_alpha 65.09145000 +_cell_angle_beta 79.20954000 +_cell_angle_gamma 59.65099000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 59.50133787 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.01909780 0.83943766 0.24148936 1 + C C1 1 0.28764151 0.77122928 0.82917247 1 + C C2 1 0.07848666 0.07958097 0.62871993 1 + C C3 1 0.36977044 0.46369985 0.28516798 1 + C C4 1 0.36084067 1.01129453 0.21297419 1 + C C5 1 0.00444190 0.38585937 0.17202416 1 + C C6 1 0.48744127 0.22128055 0.52736901 1 + C C7 1 0.87901145 0.62987989 0.93001550 1 +",-154.25934625 +7103,C-34609-1384-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50677000 +_cell_length_b 3.94897000 +_cell_length_c 4.77730000 +_cell_angle_alpha 86.87308000 +_cell_angle_beta 81.80767000 +_cell_angle_gamma 79.80305000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.04844794 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63491699 0.89775993 0.38009653 1 + C C1 1 0.26843030 0.45297005 0.63460670 1 + C C2 1 0.20094967 0.41106261 0.13802031 1 + C C3 1 0.18155076 0.65736161 0.37541375 1 + C C4 1 0.74494317 0.16961397 0.13344841 1 + C C5 1 0.11746673 0.61419728 0.87874788 1 + C C6 1 0.92929883 0.98287140 0.84943381 1 + C C7 1 0.45426854 1.08288225 0.66343871 1 +",-154.13011875 +9555,C-106889-5288-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.39596000 +_cell_length_b 5.73940000 +_cell_length_c 5.66837000 +_cell_angle_alpha 34.16733000 +_cell_angle_beta 53.96745000 +_cell_angle_gamma 52.98406000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.53208912 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47119640 0.18819964 0.08474881 1 + C C1 1 0.52212224 0.41726865 0.65033269 1 + C C2 1 0.84951932 0.07445742 0.67423394 1 + C C3 1 -0.00499725 0.67602827 0.57299112 1 + C C4 1 0.14186674 0.77764568 0.97128693 1 + C C5 1 -0.05217652 0.11562678 0.34715818 1 + C C6 1 0.61475630 0.45054712 1.01248410 1 + C C7 1 0.83077065 0.75378483 0.31393643 1 +",-154.19996625 +324,C-142789-7601-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.03477000 +_cell_length_b 4.72426000 +_cell_length_c 6.85596000 +_cell_angle_alpha 78.82201000 +_cell_angle_beta 98.70080000 +_cell_angle_gamma 70.08888000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 88.11339787 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33183220 0.55157873 0.92336580 1 + C C1 1 -0.29868100 0.26897492 0.28908977 1 + C C2 1 1.01198875 0.45690758 0.59743710 1 + C C3 1 -0.09331394 0.25286963 0.49440127 1 + C C4 1 0.54057219 0.84908232 0.12825861 1 + C C5 1 -0.09466600 0.76592046 0.49405390 1 + C C6 1 0.33483144 0.03805737 -0.07621773 1 + C C7 1 1.02304206 -0.04806631 0.60710056 1 + C C8 1 0.53624419 0.53496312 0.12887094 1 + C C9 1 0.22161334 0.85109707 -0.18948771 1 + C C10 1 0.69884043 0.95484059 0.28966867 1 + C C11 1 1.22942094 0.34691052 0.82020883 1 +",-154.24984 +5853,C-157676-6832-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.12198000 +_cell_length_b 3.96777000 +_cell_length_c 4.84593000 +_cell_angle_alpha 78.89431000 +_cell_angle_beta 66.26432000 +_cell_angle_gamma 84.68575000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 71.18278828 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88072438 0.55461930 0.04181995 1 + C C1 1 0.88189525 0.55535260 0.55943265 1 + C C2 1 0.37053740 1.03317037 0.79975738 1 + C C3 1 0.12819121 0.79282665 0.52913529 1 + C C4 1 0.47936064 0.15053936 1.00263035 1 + C C5 1 0.52183537 0.18038530 0.48316970 1 + C C6 1 0.12665300 0.79367507 0.82873881 1 + C C7 1 0.37247066 0.03381164 0.31674877 1 + C C8 1 0.73038519 0.40903750 0.87576879 1 + C C9 1 0.77339289 0.43793233 0.35627361 1 +",-154.206675 +6806,C-152607-7999-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43159000 +_cell_length_b 3.99026000 +_cell_length_c 4.63575000 +_cell_angle_alpha 84.01454000 +_cell_angle_beta 74.87145000 +_cell_angle_gamma 89.65943000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.17301475 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.84786346 0.35719362 0.44615088 1 + C C1 1 0.95895049 0.13371726 0.22532162 1 + C C2 1 0.18047451 0.68768784 0.78130121 1 + C C3 1 0.29277976 0.46921430 0.55731275 1 + C C4 1 0.51412369 1.02203547 0.11401542 1 + C C5 1 0.62562498 0.80034052 0.89210081 1 +",-154.46109533333333 +1700,C-142753-3906-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26833000 +_cell_length_b 4.73604000 +_cell_length_c 4.54281000 +_cell_angle_alpha 103.34448000 +_cell_angle_beta 90.02376000 +_cell_angle_gamma 46.33223000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.21287078 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79090190 0.18546809 0.34593054 1 + C C1 1 0.45716171 1.01852349 0.71066785 1 + C C2 1 0.72220237 0.68510779 0.84582806 1 + C C3 1 0.80303133 0.32440050 0.68010233 1 + C C4 1 0.37646635 0.37958779 0.87650812 1 + C C5 1 0.74811570 0.87993026 0.37656355 1 + C C6 1 0.38859357 0.51867957 0.21072809 1 + C C7 1 0.43121917 -0.17554240 0.18007285 1 +",-154.19017375 +8819,C-106839-3195-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.00815000 +_cell_length_b 4.00821000 +_cell_length_c 4.00775000 +_cell_angle_alpha 105.42977000 +_cell_angle_beta 105.38109000 +_cell_angle_gamma 117.99316000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.70930082 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.03732095 0.21189423 0.44157510 1 + C C1 1 0.33719824 0.91203804 0.44154704 1 + C C2 1 1.16687500 1.04132736 0.14170617 1 + C C3 1 0.46665846 0.34137341 0.74149658 1 + C C4 1 0.53732243 0.41207610 0.14170797 1 + C C5 1 0.66689404 0.84139805 0.44178385 1 + C C6 1 0.83727017 0.71201453 0.74150566 1 + C C7 1 0.96657712 0.54135578 0.44140604 1 +",-154.20555625 +3048,C-142803-3273-65,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.30069000 +_cell_length_b 4.82280000 +_cell_length_c 3.30319000 +_cell_angle_alpha 77.55573000 +_cell_angle_beta 79.78196000 +_cell_angle_gamma 77.55405000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.66497215 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18833292 0.61889683 0.06091340 1 + C C1 1 0.72090457 0.16027231 0.28565141 1 + C C2 1 0.04751115 0.16023041 0.95938106 1 + C C3 1 0.50463928 0.44545946 0.37737105 1 + C C4 1 0.14188230 0.44530678 0.73976326 1 + C C5 1 0.82579558 0.61939255 0.42354410 1 + C C6 1 0.60563522 0.90449704 0.51751120 1 + C C7 1 0.27929659 0.90439391 0.84407231 1 +",-154.2195125 +7600,C-145350-4405-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.78608000 +_cell_length_b 4.89821000 +_cell_length_c 4.38018000 +_cell_angle_alpha 90.01214000 +_cell_angle_beta 90.01581000 +_cell_angle_gamma 59.63638000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 70.08850242 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.11997139 0.01615721 0.44946507 1 + C C1 1 0.50336104 0.40427263 0.26522799 1 + C C2 1 0.36845979 0.11111459 0.91137781 1 + C C3 1 0.14402136 0.96837192 0.09055605 1 + C C4 1 0.83962709 0.37343407 0.46943282 1 + C C5 1 1.14433794 0.46842328 0.81154729 1 + C C6 1 0.50381361 0.90414019 0.63749535 1 + C C7 1 0.69231750 1.07268201 0.13490916 1 + C C8 1 0.69281237 0.57258825 0.76804002 1 + C C9 1 0.36868673 0.61087606 0.99032672 1 + C C10 1 0.83986104 0.87348235 0.43340903 1 + C C11 1 0.11917965 0.51640984 0.45169049 1 +",-154.1296575 +4586,C-96692-7228-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48174000 +_cell_length_b 3.84307000 +_cell_length_c 4.48884000 +_cell_angle_alpha 90.09464000 +_cell_angle_beta 123.55895000 +_cell_angle_gamma 90.00230000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.67617877 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44200882 0.35696928 0.13330561 1 + C C1 1 0.44249070 -0.05366272 0.13411176 1 + C C2 1 0.70514245 0.35653592 0.89660336 1 + C C3 1 0.43829247 0.65111122 0.62973888 1 + C C4 1 0.70562156 0.94585436 0.89739888 1 + C C5 1 0.70925550 0.65176214 0.40095761 1 +",-154.152554 +9414,C-126153-9712-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48011000 +_cell_length_b 3.68792000 +_cell_length_c 4.89703000 +_cell_angle_alpha 92.97467000 +_cell_angle_beta 59.53059000 +_cell_angle_gamma 70.37509000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97383357 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42516013 0.95138631 0.61787506 1 + C C1 1 0.87244855 0.79464206 0.74889521 1 + C C2 1 0.30128185 0.34890599 0.54247435 1 + C C3 1 0.47431426 0.86257414 0.11348815 1 + C C4 1 0.04501901 0.30817837 0.32008943 1 + C C5 1 0.92220180 0.70518523 0.24398040 1 +",-154.31532516666667 +2915,C-73647-3984-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45437000 +_cell_length_b 5.53132000 +_cell_length_c 9.11113000 +_cell_angle_alpha 56.32135000 +_cell_angle_beta 93.33245000 +_cell_angle_gamma 87.95891000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 102.41415089 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.20974806 0.03001557 0.91247385 1 + C C1 1 0.60563025 0.78241607 0.70119918 1 + C C2 1 0.51219611 0.21940964 0.30843436 1 + C C3 1 0.03136250 0.03793357 0.37314861 1 + C C4 1 0.01973606 -0.23514278 0.41401684 1 + C C5 1 0.58592897 0.34833904 0.64189871 1 + C C6 1 0.76257106 0.87992245 0.01102510 1 + C C7 1 0.59821834 0.47458242 0.76033449 1 + C C8 1 0.55555097 0.30806558 0.11682406 1 + C C9 1 0.88098129 0.67258228 0.18394859 1 + C C10 1 0.11664618 0.15694163 0.70824346 1 + C C11 1 0.10141938 0.90989058 0.69215529 1 + C C12 1 0.52745698 0.59120667 0.44414010 1 + C C13 1 0.43777853 0.52534159 0.28998920 1 + C C14 1 0.12015676 0.33696231 0.87481047 1 + C C15 1 0.06398826 0.32972637 0.03685858 1 +",-154.105741875 +9986,C-76020-2605-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.28136000 +_cell_length_b 3.28679000 +_cell_length_c 5.40837000 +_cell_angle_alpha 95.12701000 +_cell_angle_beta 52.70827000 +_cell_angle_gamma 98.43061000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.90363966 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25843924 0.28087390 0.85406037 1 + C C1 1 0.62614006 0.68893257 0.35377706 1 + C C2 1 0.98806732 0.05021067 0.35404779 1 + C C3 1 0.71582724 0.41837508 0.53341450 1 + C C4 1 0.89620746 0.91828305 0.85409867 1 + C C5 1 0.44772517 1.18868007 0.03356515 1 + C C6 1 0.80886104 0.54992508 0.03334080 1 + C C7 1 0.07791286 0.78094857 0.53347976 1 +",-154.3231775 +7196,C-170374-5689-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46026000 +_cell_length_b 3.40780000 +_cell_length_c 5.32045000 +_cell_angle_alpha 83.61037000 +_cell_angle_beta 89.96427000 +_cell_angle_gamma 68.66551000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.25381788 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59177415 0.85472355 0.78905000 1 + C C1 1 0.19164880 0.65696279 -0.08468671 1 + C C2 1 0.41976216 0.19843519 0.98262024 1 + C C3 1 1.04568150 -0.05919930 0.38600053 1 + C C4 1 0.01842800 1.00220341 0.10992900 1 + C C5 1 0.55617419 0.91900465 0.51270653 1 +",-154.15868983333334 +3595,C-130520-8193-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48772000 +_cell_length_b 3.51799000 +_cell_length_c 4.30500000 +_cell_angle_alpha 65.89134000 +_cell_angle_beta 73.19092000 +_cell_angle_gamma 90.00396000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.61805062 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34073768 0.73430905 0.58659939 1 + C C1 1 0.50768486 0.65046615 0.25349524 1 + C C2 1 0.84067241 0.98378991 0.58681881 1 + C C3 1 0.67415067 1.06764219 0.91992523 1 + C C4 1 0.00774732 0.40096440 0.25327830 1 + C C5 1 1.17409147 0.31714331 0.92013963 1 +",-154.54613416666666 +3546,C-157683-5975-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48050000 +_cell_length_b 4.24354000 +_cell_length_c 5.62772000 +_cell_angle_alpha 82.22516000 +_cell_angle_beta 102.73068000 +_cell_angle_gamma 90.00704000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.22349703 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21489589 0.56624907 0.23155863 1 + C C1 1 0.67099047 0.75302700 0.14306719 1 + C C2 1 0.36731388 0.51362125 0.53441629 1 + C C3 1 0.17172388 0.24065748 0.14641113 1 + C C4 1 0.85796592 1.01612366 0.51470630 1 + C C5 1 0.04052461 0.15032814 0.88277898 1 + C C6 1 0.53991673 0.92984471 0.88120101 1 + C C7 1 0.40882012 0.83953828 0.61786105 1 + C C8 1 0.91026568 0.32671086 0.62113282 1 + C C9 1 0.72227352 1.06394725 0.24891220 1 +",-154.365403 +6026,C-130559-5355-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.89824000 +_cell_length_b 4.00363000 +_cell_length_c 5.90578000 +_cell_angle_alpha 54.23356000 +_cell_angle_beta 54.28097000 +_cell_angle_gamma 60.96902000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.05153355 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24354077 0.82930001 0.54137766 1 + C C1 1 0.18155324 0.38630290 1.04177066 1 + C C2 1 0.96501580 0.79186860 0.85087047 1 + C C3 1 0.58391751 0.17289732 0.85108836 1 + C C4 1 0.62443399 0.44833092 0.54095811 1 + C C5 1 0.02687929 0.23462465 0.35043264 1 +",-154.11284366666666 +8025,C-136347-2764-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.84845000 +_cell_length_b 4.76886000 +_cell_length_c 8.96025000 +_cell_angle_alpha 78.74265000 +_cell_angle_beta 101.02124000 +_cell_angle_gamma 101.97377000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C24 +_cell_volume 155.81430005 +_cell_formula_units_Z 24 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76651363 -0.13061520 0.83718728 1 + C C1 1 0.24622941 0.97652648 0.12728147 1 + C C2 1 0.71077434 0.07029460 0.94665260 1 + C C3 1 0.92970163 0.28255983 0.19105831 1 + C C4 1 -0.01433767 0.14572895 0.07339128 1 + C C5 1 0.63378924 0.32820783 0.84075532 1 + C C6 1 0.37315471 -0.12681823 0.01111246 1 + C C7 1 0.55849702 0.57816750 0.89273245 1 + C C8 1 0.59561784 0.72466238 0.54619129 1 + C C9 1 0.54219538 0.77397060 0.38585921 1 + C C10 1 1.15981534 0.17478245 0.32420215 1 + C C11 1 0.71724351 0.49921403 0.18377201 1 + C C12 1 0.50067822 0.87335270 0.66244422 1 + C C13 1 0.96918910 0.41043368 0.74162815 1 + C C14 1 0.37495572 0.16974823 0.60740800 1 + C C15 1 1.14546641 -0.09731857 0.84484009 1 + C C16 1 -0.26841851 0.44147934 0.59045998 1 + C C17 1 1.11752805 0.22321004 0.46605821 1 + C C18 1 0.24274101 0.67690875 0.77481287 1 + C C19 1 0.50566076 0.59343680 0.04804239 1 + C C20 1 0.35632303 0.97810027 0.28441447 1 + C C21 1 0.69960342 0.56361709 0.33073629 1 + C C22 1 0.25640891 0.20494968 0.75349485 1 + C C23 1 0.87551600 0.40594355 0.45973293 1 +",-154.09682875 +6235,C-170348-4384-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48651000 +_cell_length_b 2.48678000 +_cell_length_c 5.55859000 +_cell_angle_alpha 77.06549000 +_cell_angle_beta 102.92689000 +_cell_angle_gamma 90.00634000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.60471387 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87120524 0.74207040 0.94938204 1 + C C1 1 0.12142892 0.99229829 0.44973592 1 + C C2 1 0.20451749 0.40902021 0.61603989 1 + C C3 1 0.78811666 0.32534848 0.78307808 1 + C C4 1 0.53784856 0.07560035 0.28270650 1 + C C5 1 0.45478560 0.65876833 0.11641146 1 +",-154.54457166666666 +6142,C-170329-7952-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47893000 +_cell_length_b 4.11700000 +_cell_length_c 6.44180000 +_cell_angle_alpha 108.59756000 +_cell_angle_beta 112.58250000 +_cell_angle_gamma 90.01377000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.96453208 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61699787 0.51821818 0.05529790 1 + C C1 1 0.87207640 0.14532554 0.31004152 1 + C C2 1 -0.01624983 0.57962781 -0.07792434 1 + C C3 1 0.74247650 0.97789438 0.68241448 1 + C C4 1 -0.38338867 0.14409455 0.05491412 1 + C C5 1 0.50463912 0.71079550 0.44344516 1 + C C6 1 0.87222268 0.77234814 0.31023757 1 + C C7 1 0.50460407 0.34026863 0.44302906 1 + C C8 1 0.74342628 0.31263816 0.68268970 1 + C C9 1 0.98348017 -0.05050479 -0.07787148 1 +",-154.340108 +1657,C-113064-8679-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.21833000 +_cell_length_b 2.43295000 +_cell_length_c 8.21756000 +_cell_angle_alpha 82.50456000 +_cell_angle_beta 88.34580000 +_cell_angle_gamma 114.51173000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.79851173 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41228736 0.77924895 0.39315884 1 + C C1 1 0.49804242 0.36458470 0.31005393 1 + C C2 1 0.74791405 0.11451655 0.06004352 1 + C C3 1 0.91216573 0.27920496 0.89313518 1 + C C4 1 0.99765494 0.86439601 0.81000748 1 + C C5 1 0.16203735 1.02913680 0.64312477 1 + C C6 1 0.24779242 0.61447256 0.56001986 1 + C C7 1 0.66242484 0.52932549 0.14317122 1 +",-154.4638625 +8870,C-136249-3748-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48131000 +_cell_length_b 4.21517000 +_cell_length_c 3.68907000 +_cell_angle_alpha 104.77479000 +_cell_angle_beta 109.62260000 +_cell_angle_gamma 89.94055000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99009229 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.12379256 0.16900558 0.45440925 1 + C C1 1 0.92579366 0.24383823 1.05607880 1 + C C2 1 0.44472860 0.46651852 0.09449465 1 + C C3 1 0.66524056 0.67264526 0.53930972 1 + C C4 1 0.70200810 0.03778600 0.61072761 1 + C C5 1 0.24369072 0.54180170 0.69651237 1 +",-154.30874083333333 +8799,C-107744-9535-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48391000 +_cell_length_b 5.01293000 +_cell_length_c 4.05127000 +_cell_angle_alpha 66.10755000 +_cell_angle_beta 78.99013000 +_cell_angle_gamma 85.52871000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.27336914 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55721314 0.12261954 0.53607342 1 + C C1 1 0.37786322 1.12244051 0.92601730 1 + C C2 1 1.05685256 0.31387369 0.44072687 1 + C C3 1 0.69411657 0.83930683 0.48798203 1 + C C4 1 0.87764219 0.31363421 0.83038436 1 + C C5 1 0.19316842 0.59781111 0.10923431 1 + C C6 1 0.24619292 -0.16096048 0.25802881 1 + C C7 1 -0.25481710 0.59785320 0.87785510 1 +",-154.07165 +2961,C-157715-9420-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.55252000 +_cell_length_b 2.45974000 +_cell_length_c 6.29847000 +_cell_angle_alpha 78.67786000 +_cell_angle_beta 76.97366000 +_cell_angle_gamma 89.47154000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 37.75234061 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77128668 0.48752379 0.92001604 1 + C C1 1 0.50194556 0.70098632 0.49703732 1 + C C2 1 0.60699908 -0.18529131 0.26723319 1 + C C3 1 -0.16036408 1.05303796 0.78911842 1 + C C4 1 0.66219362 0.37417369 0.14927693 1 + C C5 1 0.43447273 1.13427455 0.62874411 1 +",-154.1885 +6934,C-9618-6957-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.38974000 +_cell_length_b 4.74708000 +_cell_length_c 5.24085000 +_cell_angle_alpha 68.57215000 +_cell_angle_beta 69.99192000 +_cell_angle_gamma 81.05560000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 73.72033903 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69061142 0.35408926 0.76901827 1 + C C1 1 0.81886796 0.82948659 0.00559062 1 + C C2 1 0.32967720 0.56366392 0.73747684 1 + C C3 1 0.09293653 0.53305749 0.53256134 1 + C C4 1 0.01132984 0.52042162 1.04119467 1 + C C5 1 0.72476569 1.03779271 0.74393621 1 + C C6 1 0.48913121 0.88815417 0.61380331 1 + C C7 1 0.85860855 -0.01045086 0.15134631 1 + C C8 1 0.24662801 0.36969008 0.28478337 1 + C C9 1 0.93879206 0.85287906 0.41536000 1 + C C10 1 0.70043188 0.30908324 0.07482083 1 + C C11 1 0.13653036 0.05519741 0.49376765 1 +",-154.07240333333334 +6286,C-34602-3867-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52633000 +_cell_length_b 4.29809000 +_cell_length_c 4.86462000 +_cell_angle_alpha 71.84868000 +_cell_angle_beta 71.39610000 +_cell_angle_gamma 95.01191000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.53662503 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.32181544 0.84884454 0.27569052 1 + C C1 1 0.49862234 -0.09506937 0.91720142 1 + C C2 1 0.89664136 0.35952600 0.26610213 1 + C C3 1 0.27615213 0.55215448 0.94394228 1 + C C4 1 0.13472537 0.08724242 0.74364120 1 + C C5 1 0.31084235 0.14381444 0.38572650 1 + C C6 1 0.35697159 0.43986098 0.71774700 1 + C C7 1 0.73608881 0.63296031 0.39565795 1 +",-154.068355 +9250,C-102893-3152-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48754000 +_cell_length_b 4.30399000 +_cell_length_c 4.30552000 +_cell_angle_alpha 99.58808000 +_cell_angle_beta 73.20822000 +_cell_angle_gamma 89.99922000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.45780628 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38887794 0.53198687 0.39685714 1 + C C1 1 0.82645750 0.71983935 0.52199752 1 + C C2 1 0.32636428 0.21983225 0.52199390 1 + C C3 1 0.88869137 0.03194678 0.39689068 1 + C C4 1 0.57668142 0.46988662 0.02196099 1 + C C5 1 0.63891529 0.78199405 0.89685415 1 + C C6 1 0.07649485 0.96984653 0.02199453 1 + C C7 1 0.13900851 0.28200115 0.89685777 1 +",-154.54460625 +536,C-134199-8894-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.28254000 +_cell_length_b 4.52874000 +_cell_length_c 7.02378000 +_cell_angle_alpha 80.09992000 +_cell_angle_beta 81.96119000 +_cell_angle_gamma 132.08053000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.54624897 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27222020 0.45608335 0.19693595 1 + C C1 1 0.27230929 0.11521449 0.19981065 1 + C C2 1 0.70373406 0.42104746 0.80927829 1 + C C3 1 0.64716496 0.69175718 0.32405429 1 + C C4 1 0.47980401 0.09037803 0.00556548 1 + C C5 1 0.33444302 0.74613174 0.46051358 1 + C C6 1 0.29278116 0.24996070 0.68256697 1 + C C7 1 0.63364784 0.18195878 0.33869304 1 + C C8 1 0.68926129 0.43243730 0.46227233 1 + C C9 1 0.71682373 0.78830807 0.79582003 1 + C C10 1 0.26744900 0.58452964 0.68073937 1 + C C11 1 0.47193006 0.78373296 -0.00028150 1 +",-154.21214583333332 +4744,C-126177-4900-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.36032000 +_cell_length_b 5.38946000 +_cell_length_c 4.21152000 +_cell_angle_alpha 77.55248000 +_cell_angle_beta 105.92450000 +_cell_angle_gamma 91.22749000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 71.56307248 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36143102 0.03067686 0.19241230 1 + C C1 1 0.76128542 0.63082873 0.39255765 1 + C C2 1 -0.03763716 0.43098452 -0.00749709 1 + C C3 1 -0.03590354 0.43142375 0.32617215 1 + C C4 1 0.76332877 0.63163465 0.72621660 1 + C C5 1 0.36309302 1.03123046 0.52610160 1 + C C6 1 1.16457994 0.23211607 0.92624769 1 + C C7 1 0.56530246 0.83202092 0.12649430 1 + C C8 1 0.56298749 -0.16851559 0.79268807 1 + C C9 1 0.16204597 0.23136384 0.59249044 1 +",-154.45036199999998 +9654,C-148232-7880-60,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46590000 +_cell_length_b 3.77169000 +_cell_length_c 6.40663000 +_cell_angle_alpha 60.23638000 +_cell_angle_beta 84.73081000 +_cell_angle_gamma 61.14109000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.43752908 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44566727 0.79755652 0.32878713 1 + C C1 1 0.13943703 0.52933971 0.32862183 1 + C C2 1 0.89928064 1.00881353 0.84914433 1 + C C3 1 1.04777150 0.26737436 1.08887732 1 + C C4 1 0.38204733 -0.01651728 0.50864038 1 + C C5 1 0.29682723 0.53938326 0.08863082 1 + C C6 1 0.20533576 0.27702189 0.84929718 1 + C C7 1 -0.03770417 0.82269883 0.66949010 1 +",-154.1367425 +8802,C-72738-5062-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.71816000 +_cell_length_b 2.47367000 +_cell_length_c 4.24512000 +_cell_angle_alpha 89.88236000 +_cell_angle_beta 64.10516000 +_cell_angle_gamma 89.77417000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.12403958 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44582284 -0.03260935 0.47455292 1 + C C1 1 0.33486930 0.46736630 0.69563961 1 + C C2 1 0.90034610 0.46751691 0.97347655 1 + C C3 1 0.28913202 0.96753405 0.19629014 1 + C C4 1 0.88026387 0.96711532 1.19665580 1 + C C5 1 0.49144107 0.46724567 -0.02597682 1 +",-154.2820045 +2726,C-142789-7601-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.34853000 +_cell_length_b 4.05301000 +_cell_length_c 6.08459000 +_cell_angle_alpha 97.32181000 +_cell_angle_beta 79.08201000 +_cell_angle_gamma 76.50062000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 77.55823244 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22853242 0.14775198 0.70783830 1 + C C1 1 0.52474209 0.82297806 0.33636011 1 + C C2 1 0.04575843 0.33028263 0.11178914 1 + C C3 1 0.44833928 0.40464055 -0.00590583 1 + C C4 1 0.67446048 0.64270595 0.10024051 1 + C C5 1 0.28839838 0.52392791 0.79818786 1 + C C6 1 0.84658302 0.77559030 0.88689749 1 + C C7 1 0.73155652 0.63679585 0.47337252 1 + C C8 1 -0.00808825 0.32997596 0.35751565 1 + C C9 1 0.21923668 1.10203450 0.46117009 1 + C C10 1 0.55725416 0.77004500 0.71414082 1 + C C11 1 0.88254888 0.13219170 0.92089975 1 +",-154.06587 +1844,C-189732-2937-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.48449000 +_cell_length_b 5.69173000 +_cell_length_c 4.60596000 +_cell_angle_alpha 102.59796000 +_cell_angle_beta 90.55060000 +_cell_angle_gamma 126.16812000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 70.85157924 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87683660 0.72761359 0.17640574 1 + C C1 1 0.10925825 0.16496912 0.62028651 1 + C C2 1 0.03726948 0.01440572 0.83035422 1 + C C3 1 1.08813521 0.61134963 0.32644318 1 + C C4 1 0.05195473 1.04263700 0.32193294 1 + C C5 1 1.07610784 0.59580273 0.61608214 1 + C C6 1 0.86449966 0.71022126 0.82659308 1 + C C7 1 0.28773574 0.48025404 0.76749438 1 + C C8 1 0.12759823 0.19315076 0.11151336 1 + C C9 1 0.29968938 0.49725165 0.11579227 1 +",-154.082676 +3787,C-170882-2973-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46529000 +_cell_length_b 3.21462000 +_cell_length_c 7.37383000 +_cell_angle_alpha 98.55792000 +_cell_angle_beta 80.42122000 +_cell_angle_gamma 112.63133000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.95445215 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40954989 0.12376723 0.34369045 1 + C C1 1 0.52903542 0.04424385 0.02574479 1 + C C2 1 0.64849555 0.44655581 0.18549221 1 + C C3 1 0.19111287 1.07323093 0.73440986 1 + C C4 1 0.28753817 0.72176854 0.18328862 1 + C C5 1 0.75091893 0.09369794 0.63495226 1 + C C6 1 1.07924800 1.03580072 0.91764264 1 + C C7 1 0.86045848 0.13220058 0.45197118 1 +",-154.25846 +3988,C-184035-5891-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44402000 +_cell_length_b 4.18515000 +_cell_length_c 7.75624000 +_cell_angle_alpha 115.01773000 +_cell_angle_beta 108.36316000 +_cell_angle_gamma 90.01374000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 67.40443500 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74001263 0.62507703 0.05186474 1 + C C1 1 -0.21543583 0.35022207 0.09627439 1 + C C2 1 0.53430583 0.25563990 0.34584137 1 + C C3 1 0.13101548 0.29519312 0.44305634 1 + C C4 1 0.89331948 0.92973230 0.70799356 1 + C C5 1 0.31493256 0.18447567 0.12720740 1 + C C6 1 1.37883834 0.07333321 0.69315886 1 + C C7 1 0.94977974 0.62868963 0.76112910 1 + C C8 1 0.18942969 0.76381639 1.00046091 1 + C C9 1 0.35511807 0.40312658 0.66628573 1 +",-154.23873 +1136,C-170362-9529-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45058000 +_cell_length_b 4.01752000 +_cell_length_c 6.13977000 +_cell_angle_alpha 132.87950000 +_cell_angle_beta 101.48157000 +_cell_angle_gamma 89.91617000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.64654564 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21239960 0.40690908 0.83545006 1 + C C1 1 0.15465090 0.59179424 0.71991263 1 + C C2 1 0.89852325 0.46502691 0.20990260 1 + C C3 1 0.74136353 0.27771301 0.89346915 1 + C C4 1 0.46636173 0.53440021 0.34572902 1 + C C5 1 0.62587689 0.72084375 0.66225594 1 +",-154.24975016666667 +7638,C-141022-7340-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47763000 +_cell_length_b 2.47771000 +_cell_length_c 6.31085000 +_cell_angle_alpha 78.67322000 +_cell_angle_beta 101.31720000 +_cell_angle_gamma 120.00924000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.67457163 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53859417 0.29216123 0.76144722 1 + C C1 1 0.84431530 0.98635104 0.67778182 1 + C C2 1 0.31501758 0.51638269 0.09185614 1 + C C3 1 0.62104305 0.21058042 0.00884099 1 + C C4 1 0.39856994 0.43222688 0.34286353 1 + C C5 1 0.76022215 0.07032344 0.42674160 1 +",-154.52645466666667 +3635,C-73663-9884-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43158000 +_cell_length_b 3.25621000 +_cell_length_c 9.02873000 +_cell_angle_alpha 75.41384000 +_cell_angle_beta 104.69837000 +_cell_angle_gamma 66.72550000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.32091742 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09055672 0.78352878 0.66244000 1 + C C1 1 1.09038993 0.78282818 0.16255811 1 + C C2 1 0.42244296 0.95255728 1.07925416 1 + C C3 1 0.42330371 0.95178052 0.57912095 1 + C C4 1 0.42200180 0.45377472 0.82952688 1 + C C5 1 0.08961287 0.28468539 0.91281412 1 + C C6 1 1.09117357 0.28165302 0.41220311 1 + C C7 1 0.42349844 0.45051881 0.32884358 1 +",-154.4688575 +5818,C-157676-6832-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46735000 +_cell_length_b 3.36605000 +_cell_length_c 6.14609000 +_cell_angle_alpha 121.86333000 +_cell_angle_beta 78.36147000 +_cell_angle_gamma 111.59311000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.30845600 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95808280 0.74350060 0.73585742 1 + C C1 1 0.14845145 -0.07742878 0.53185741 1 + C C2 1 0.73521563 0.22107007 0.65672259 1 + C C3 1 0.58951070 0.39921663 0.13394328 1 + C C4 1 0.54583197 0.04272786 0.86017970 1 + C C5 1 0.11493335 0.57438003 0.25730140 1 +",-154.13996749999998 +7369,C-157674-4910-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46026000 +_cell_length_b 3.40296000 +_cell_length_c 5.31357000 +_cell_angle_alpha 84.28131000 +_cell_angle_beta 89.99582000 +_cell_angle_gamma 68.69106000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.20716705 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09741144 0.17094049 0.53329413 1 + C C1 1 0.49947635 0.36546714 0.40641375 1 + C C2 1 0.63790570 0.08326967 0.93619904 1 + C C3 1 0.67321965 0.01837220 0.21162856 1 + C C4 1 1.12610681 0.10768980 0.80880546 1 + C C5 1 0.27183444 0.82283970 0.33877537 1 +",-154.15837433333334 +5264,C-107752-5318-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46692000 +_cell_length_b 5.79631000 +_cell_length_c 5.93431000 +_cell_angle_alpha 68.46070000 +_cell_angle_beta 78.04137000 +_cell_angle_gamma 64.83099000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.30384442 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47322004 0.50237627 0.70504518 1 + C C1 1 0.59928472 0.76877668 0.92539972 1 + C C2 1 0.06459693 -0.27033325 1.07216281 1 + C C3 1 0.19121073 -0.00424567 0.29265582 1 + C C4 1 0.69027486 0.40667611 0.46831087 1 + C C5 1 0.81009557 0.65933233 0.71753796 1 + C C6 1 0.85421925 0.83881628 0.28028363 1 + C C7 1 0.09451675 0.20965611 0.05440282 1 + C C8 1 0.12345694 0.53973811 0.33574761 1 + C C9 1 0.56974616 0.28865221 -0.05648517 1 + C C10 1 0.54089216 0.95854106 0.66165179 1 + C C11 1 0.97406840 0.09160996 0.52904067 1 +",-154.1338125 +5438,C-193938-7314-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47621000 +_cell_length_b 4.91862000 +_cell_length_c 3.72269000 +_cell_angle_alpha 112.21938000 +_cell_angle_beta 89.98297000 +_cell_angle_gamma 120.25068000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.21757070 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.28024944 0.55117056 0.29735883 1 + C C1 1 0.28094339 0.05184913 0.75142332 1 + C C2 1 0.28022861 0.55097197 0.70523019 1 + C C3 1 0.00255530 0.77367574 0.31646793 1 + C C4 1 1.00213754 0.27308168 0.86236704 1 + C C5 1 1.00304622 0.77405482 0.90860839 1 +",-154.2923785 +4518,C-92128-7037-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48827000 +_cell_length_b 3.60179000 +_cell_length_c 7.31346000 +_cell_angle_alpha 82.56396000 +_cell_angle_beta 99.81692000 +_cell_angle_gamma 110.23157000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.42418999 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.12947581 0.16023165 0.82769291 1 + C C1 1 0.41957731 0.37856160 0.18861002 1 + C C2 1 0.76129290 0.34906160 0.90191347 1 + C C3 1 0.55642886 0.77606310 0.07073246 1 + C C4 1 0.52751191 0.38704540 0.39424397 1 + C C5 1 1.39414317 -0.01665169 0.53269212 1 + C C6 1 1.02102873 0.14434309 0.62341897 1 + C C7 1 1.15157068 0.54477119 0.48577407 1 + C C8 1 0.78883034 1.19204711 0.11412473 1 + C C9 1 -0.01145081 0.76388435 0.94599519 1 +",-154.201542 +8565,C-76026-3583-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.34717000 +_cell_length_b 3.46521000 +_cell_length_c 6.56787000 +_cell_angle_alpha 84.52719000 +_cell_angle_beta 82.21062000 +_cell_angle_gamma 90.61452000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 75.10984929 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.93787258 0.96726344 0.03702447 1 + C C1 1 0.36766364 0.61454159 0.24475617 1 + C C2 1 0.91952387 0.29083846 0.71194398 1 + C C3 1 0.59552389 0.65060277 0.01860358 1 + C C4 1 0.66048840 0.73813149 0.39157921 1 + C C5 1 0.16975236 0.24672411 0.35800635 1 + C C6 1 0.46369595 0.06821336 0.49762076 1 + C C7 1 0.34624504 0.96303584 0.90990613 1 + C C8 1 0.79755556 0.36955821 0.50251073 1 + C C9 1 0.02910318 0.91613120 0.25273876 1 + C C10 1 0.22949499 0.04477956 0.70338022 1 + C C11 1 0.68993183 1.27670536 -0.07338716 1 +",-154.19003166666667 +6038,C-40100-7984-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48137000 +_cell_length_b 3.68831000 +_cell_length_c 4.83652000 +_cell_angle_alpha 111.42733000 +_cell_angle_beta 104.88118000 +_cell_angle_gamma 109.65641000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97475939 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44209962 0.18349466 0.37253725 1 + C C1 1 0.42645150 -0.05621406 0.57893381 1 + C C2 1 0.40161310 0.59857785 0.87697065 1 + C C3 1 1.11136503 0.88630096 1.00779532 1 + C C4 1 0.15036753 0.47059925 0.50325635 1 + C C5 1 0.12813403 0.12564975 0.80099113 1 +",-154.30904266666667 +1332,C-184052-2353-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46956000 +_cell_length_b 6.12305000 +_cell_length_c 4.08908000 +_cell_angle_alpha 92.29502000 +_cell_angle_beta 89.97466000 +_cell_angle_gamma 101.56039000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.52722946 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29327430 0.38737558 0.57449258 1 + C C1 1 0.52107286 0.83397511 0.40234066 1 + C C2 1 0.27646347 0.34770628 0.22236153 1 + C C3 1 1.07721848 0.95234725 0.87531504 1 + C C4 1 0.02045126 0.83261107 0.19582259 1 + C C5 1 -0.23201953 0.33048520 0.06798694 1 + C C6 1 0.95589520 0.70744555 0.86014012 1 + C C7 1 0.73992853 0.28096485 0.71256367 1 + C C8 1 0.42242409 0.64026378 0.67420076 1 + C C9 1 0.61367964 0.02436931 0.70298952 1 +",-154.153169 +3853,C-96682-5217-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26168000 +_cell_length_b 3.37080000 +_cell_length_c 4.58497000 +_cell_angle_alpha 72.64440000 +_cell_angle_beta 73.77265000 +_cell_angle_gamma 66.83340000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.47331987 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.62107355 0.48036105 0.95829368 1 + C C1 1 1.21747084 0.69373373 0.15033250 1 + C C2 1 0.06286572 0.53876581 0.46108020 1 + C C3 1 0.00615764 0.09768008 -0.04068029 1 + C C4 1 0.65857238 0.75162734 0.65275838 1 + C C5 1 0.27498686 0.13494058 0.65185493 1 +",-154.11247733333332 +4814,C-142777-6074-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48809000 +_cell_length_b 4.30395000 +_cell_length_c 4.30526000 +_cell_angle_alpha 80.42719000 +_cell_angle_beta 73.21165000 +_cell_angle_gamma 90.01352000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.46681086 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.37465216 0.72023469 0.01964862 1 + C C1 1 0.62458623 0.47036909 0.51965702 1 + C C2 1 0.68768141 0.15747646 0.39457961 1 + C C3 1 0.18757838 0.65747715 0.39453703 1 + C C4 1 0.87475518 0.22023401 0.01969121 1 + C C5 1 0.12466495 -0.02963499 0.51965869 1 + C C6 1 0.93766861 0.90734615 0.89456955 1 + C C7 1 0.43774734 0.40734207 -0.10542879 1 +",-154.5475925 +9582,C-41304-5896-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47962000 +_cell_length_b 2.53600000 +_cell_length_c 6.22311000 +_cell_angle_alpha 112.58229000 +_cell_angle_beta 78.40438000 +_cell_angle_gamma 90.05003000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.26887261 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.86586132 0.72222959 0.32827666 1 + C C1 1 0.94704619 0.07284370 0.16729909 1 + C C2 1 0.28761806 0.86894494 0.48323650 1 + C C3 1 0.51797684 0.92876711 1.02443692 1 + C C4 1 0.20547301 0.51863353 0.64447708 1 + C C5 1 0.63439638 0.66220423 0.78679845 1 +",-154.28260566666668 +8388,C-40130-2113-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.92604000 +_cell_length_b 3.84257000 +_cell_length_c 7.17098000 +_cell_angle_alpha 74.42688000 +_cell_angle_beta 82.34483000 +_cell_angle_gamma 70.23360000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 73.01081885 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27169663 0.52633035 -0.04647502 1 + C C1 1 0.25838533 0.94366684 0.14300007 1 + C C2 1 0.27914248 0.34659281 0.58416090 1 + C C3 1 0.25829923 0.57222630 0.14332796 1 + C C4 1 0.27810480 0.71853482 0.58403296 1 + C C5 1 0.25724054 0.19751649 0.26490202 1 + C C6 1 1.28045242 0.11442744 0.77319533 1 + C C7 1 0.27748398 0.76189203 0.77347171 1 + C C8 1 1.26849180 0.17398235 -0.04635529 1 + C C9 1 0.27114979 0.09452957 0.46205596 1 +",-154.086848 +4739,C-152587-3980-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47506000 +_cell_length_b 3.72273000 +_cell_length_c 4.23987000 +_cell_angle_alpha 64.00728000 +_cell_angle_beta 89.96903000 +_cell_angle_gamma 89.96442000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.11452554 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82259383 0.87299994 0.63295227 1 + C C1 1 0.82275115 0.46512432 0.63287648 1 + C C2 1 0.32261954 0.91912789 0.13201946 1 + C C3 1 0.82263437 0.03020706 0.91075844 1 + C C4 1 0.32288913 0.48432454 0.40987829 1 + C C5 1 0.32263189 0.07649686 0.40978646 1 +",-154.28007433333332 +1968,C-72722-2079-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46509000 +_cell_length_b 3.39070000 +_cell_length_c 5.27575000 +_cell_angle_alpha 87.37981000 +_cell_angle_beta 89.98539000 +_cell_angle_gamma 68.76206000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.05259275 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.03984633 0.09672616 0.76408227 1 + C C1 1 0.36704361 0.28356446 0.63941797 1 + C C2 1 0.54735221 -0.07994082 0.44087895 1 + C C3 1 0.51605947 0.98704985 0.16560535 1 + C C4 1 1.13887558 0.73541129 0.56722631 1 + C C5 1 -0.00295354 1.02497597 1.03953035 1 +",-154.16671866666667 +9530,C-176648-5645-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42748000 +_cell_length_b 3.98561000 +_cell_length_c 6.46781000 +_cell_angle_alpha 120.52760000 +_cell_angle_beta 82.59321000 +_cell_angle_gamma 124.16317000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.51472543 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82116117 0.43922724 0.65975956 1 + C C1 1 0.15575359 0.21829770 0.54811159 1 + C C2 1 0.15610405 0.55220172 0.21429350 1 + C C3 1 0.15569915 0.88499518 0.88152459 1 + C C4 1 0.82151163 0.77313125 0.32594147 1 + C C5 1 0.82156607 0.10643377 -0.00747153 1 +",-154.44794783333333 +529,C-142751-9264-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47414000 +_cell_length_b 4.27927000 +_cell_length_c 4.80384000 +_cell_angle_alpha 90.00171000 +_cell_angle_beta 121.00642000 +_cell_angle_gamma 90.00169000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.59320954 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.50910566 0.95621722 0.89654551 1 + C C1 1 0.50912534 0.78963371 0.39654464 1 + C C2 1 0.00912534 0.28963371 0.39654464 1 + C C3 1 0.63486244 0.28966757 0.02239922 1 + C C4 1 0.00910566 0.45621722 -0.10345449 1 + C C5 1 0.13486244 0.78966757 0.02239922 1 + C C6 1 0.63484275 0.45625108 0.52240009 1 + C C7 1 0.13484275 0.95625108 0.52240009 1 +",-154.5194425 +3711,C-34613-7933-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45764000 +_cell_length_b 3.66391000 +_cell_length_c 6.48280000 +_cell_angle_alpha 79.76228000 +_cell_angle_beta 100.93120000 +_cell_angle_gamma 70.37424000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.11402480 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.14157876 0.68293995 0.81960517 1 + C C1 1 0.53908017 0.56518768 0.49541747 1 + C C2 1 0.67751959 0.52495164 0.73241862 1 + C C3 1 -0.01472506 0.56769833 0.39044388 1 + C C4 1 -0.03231688 0.08018751 0.87013481 1 + C C5 1 0.38782444 0.44087351 0.06843761 1 + C C6 1 0.55860152 1.04450990 0.01608546 1 + C C7 1 0.85241426 0.59967848 0.15472328 1 +",-154.28675 +8322,C-96665-6528-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46328000 +_cell_length_b 3.38481000 +_cell_length_c 5.83421000 +_cell_angle_alpha 83.87072000 +_cell_angle_beta 115.04465000 +_cell_angle_gamma 111.19011000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.02909519 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27685824 -0.07459681 0.40945894 1 + C C1 1 0.60359191 0.63442597 0.88219876 1 + C C2 1 0.32162746 0.82019407 1.00804882 1 + C C3 1 0.63263689 0.88996679 0.28311443 1 + C C4 1 0.30508936 0.18199949 0.81039253 1 + C C5 1 0.58654174 0.99512319 0.68457262 1 +",-154.16252183333333 +7258,C-148248-8795-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48461000 +_cell_length_b 6.45186000 +_cell_length_c 5.90944000 +_cell_angle_alpha 89.58638000 +_cell_angle_beta 102.12771000 +_cell_angle_gamma 78.90167000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 90.77191322 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95154653 0.80283112 0.57545769 1 + C C1 1 0.55292905 0.41083712 0.38822013 1 + C C2 1 0.88953017 0.02365190 0.67458502 1 + C C3 1 0.83839526 0.75917874 0.30666087 1 + C C4 1 0.38542451 0.62272628 0.26534477 1 + C C5 1 -0.01172869 1.23042537 0.07965814 1 + C C6 1 0.65252263 0.45796813 0.63533028 1 + C C7 1 0.68659245 0.68581342 -0.07281982 1 + C C8 1 0.38401103 0.34101544 -0.01819572 1 + C C9 1 0.64675796 0.88868994 0.05489960 1 + C C10 1 0.28688339 0.57538354 1.01848835 1 + C C11 1 0.10271098 0.27392143 0.34817042 1 + C C12 1 0.55474144 0.69231954 0.67269614 1 + C C13 1 0.29169382 0.14458290 0.59877098 1 + C C14 1 0.04881673 0.00982810 0.98022109 1 + C C15 1 0.25411663 0.34752164 0.72652250 1 +",-154.3092625 +8821,C-170344-2342-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43060000 +_cell_length_b 3.44427000 +_cell_length_c 6.32938000 +_cell_angle_alpha 57.94539000 +_cell_angle_beta 98.34272000 +_cell_angle_gamma 87.38888000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.95662334 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43322833 0.44617093 0.43090869 1 + C C1 1 0.54454190 0.00107357 0.65312738 1 + C C2 1 0.09989500 0.77950426 0.76424202 1 + C C3 1 0.87787524 0.66774024 0.31979404 1 + C C4 1 0.76656166 0.11283759 0.09757536 1 + C C5 1 0.21120857 0.33440691 -0.01353929 1 +",-154.46014933333333 +4773,C-92118-6527-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.36000000 +_cell_length_b 4.37876000 +_cell_length_c 4.38068000 +_cell_angle_alpha 94.60373000 +_cell_angle_beta 93.90629000 +_cell_angle_gamma 86.30278000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 63.98118446 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34588410 0.41861239 0.44345206 1 + C C1 1 0.62849372 0.35348033 0.18084545 1 + C C2 1 0.68154986 0.32446712 0.68579555 1 + C C3 1 0.25145081 0.74521299 0.52606913 1 + C C4 1 0.68122522 0.58655350 0.94748442 1 + C C5 1 0.05382889 0.93225500 0.34118300 1 + C C6 1 0.96346450 0.25957469 0.42306350 1 + C C7 1 0.62837823 0.09174853 0.91865909 1 + C C8 1 0.96389856 0.85034686 0.01350898 1 + C C9 1 0.34542873 0.82746228 0.85358410 1 +",-154.091448 +2905,C-184074-4085-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.39040000 +_cell_length_b 2.46312000 +_cell_length_c 7.32753000 +_cell_angle_alpha 59.74306000 +_cell_angle_beta 51.21842000 +_cell_angle_gamma 68.78820000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.10620591 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.54296650 0.64414524 0.34025916 1 + C C1 1 0.20061137 0.41764537 0.93897142 1 + C C2 1 0.88721344 -0.11538461 1.06494968 1 + C C3 1 0.03830304 0.79491793 0.74188064 1 + C C4 1 0.38229236 0.03532674 0.46652504 1 + C C5 1 0.72492179 1.26266853 0.86772776 1 +",-154.166649 +4442,C-9616-927-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.58690000 +_cell_length_b 4.61955000 +_cell_length_c 4.24708000 +_cell_angle_alpha 81.74331000 +_cell_angle_beta 104.40671000 +_cell_angle_gamma 100.68585000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.05146521 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43314327 0.93710295 0.89765519 1 + C C1 1 0.22165125 0.68047988 0.40098061 1 + C C2 1 0.31218169 0.64997626 0.75944763 1 + C C3 1 0.61843757 0.18987757 0.72331357 1 + C C4 1 0.52624584 0.22029549 0.36475357 1 + C C5 1 1.01309518 0.40371680 0.24586530 1 + C C6 1 0.40635131 0.93335002 0.22655569 1 + C C7 1 0.82600199 0.46640922 0.87844153 1 +",-154.1608775 +8312,C-73649-6461-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.58380000 +_cell_length_b 3.35144000 +_cell_length_c 5.74199000 +_cell_angle_alpha 108.25751000 +_cell_angle_beta 125.23621000 +_cell_angle_gamma 111.44590000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.56598070 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.04595576 0.93572345 0.33496126 1 + C C1 1 0.62333216 0.49201444 0.47993538 1 + C C2 1 0.26407961 -0.09651568 0.32573264 1 + C C3 1 0.57290065 -0.12401185 0.63460391 1 + C C4 1 0.09988208 0.48031578 -0.01993332 1 + C C5 1 0.48006444 0.42091508 0.14642097 1 + C C6 1 1.14700499 0.75313632 0.81335008 1 + C C7 1 1.24415414 0.52378067 0.62493087 1 +",-154.19853 +8769,C-134160-6134-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48757000 +_cell_length_b 4.06344000 +_cell_length_c 5.84724000 +_cell_angle_alpha 61.76848000 +_cell_angle_beta 64.83250000 +_cell_angle_gamma 89.99222000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.60782874 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73245364 0.44004522 0.03898910 1 + C C1 1 0.50860924 1.01418751 0.26356919 1 + C C2 1 0.23741128 0.67028779 0.03395559 1 + C C3 1 0.65586371 0.42849898 0.61646917 1 + C C4 1 1.04182210 0.51574676 0.73073116 1 + C C5 1 0.20096482 0.93900055 0.57170722 1 + C C6 1 1.00339116 0.78367321 0.26879308 1 + C C7 1 0.58640684 0.02593628 0.68622868 1 +",-154.36552375 +4043,C-73619-216-56,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45641000 +_cell_length_b 3.66635000 +_cell_length_c 6.47365000 +_cell_angle_alpha 106.50770000 +_cell_angle_beta 89.99667000 +_cell_angle_gamma 109.60618000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.36412967 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.20790767 0.15354241 0.78355073 1 + C C1 1 -0.01789460 0.70346676 0.73315711 1 + C C2 1 0.99107671 0.72216665 0.98024922 1 + C C3 1 0.35934506 0.45593362 0.64591758 1 + C C4 1 0.71447554 0.16670769 0.30297480 1 + C C5 1 0.26251200 0.26122402 0.40958376 1 + C C6 1 0.76755070 0.27159486 0.92880157 1 + C C7 1 0.61623302 0.97121309 0.06694453 1 +",-154.29036125 +7676,C-193915-3332-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.84483000 +_cell_length_b 3.62527000 +_cell_length_c 4.81989000 +_cell_angle_alpha 112.07775000 +_cell_angle_beta 93.62366000 +_cell_angle_gamma 85.11525000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 45.87043003 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63827673 0.42062869 0.32508428 1 + C C1 1 -0.36195459 0.76688892 0.01730718 1 + C C2 1 0.63743276 0.14833079 0.01727114 1 + C C3 1 0.63795413 0.36209777 0.82594188 1 + C C4 1 0.63772439 0.80231263 0.32519680 1 + C C5 1 0.63820888 0.20711451 0.51663942 1 +",-154.162814 +5370,C-53806-1811-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.38430000 +_cell_length_b 2.46486000 +_cell_length_c 5.82313000 +_cell_angle_alpha 115.10134000 +_cell_angle_beta 82.98159000 +_cell_angle_gamma 111.22261000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.97645057 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38116254 0.37907317 0.09737421 1 + C C1 1 1.12833890 0.35269865 0.69656924 1 + C C2 1 0.42082804 1.02467280 0.22311813 1 + C C3 1 0.67765626 1.05311084 0.62345638 1 + C C4 1 0.49309693 0.33640061 0.49817337 1 + C C5 1 0.31123133 0.06881973 0.82211606 1 +",-154.1641605 +8083,C-134183-9440-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43195000 +_cell_length_b 4.22648000 +_cell_length_c 4.81711000 +_cell_angle_alpha 82.23848000 +_cell_angle_beta 75.33879000 +_cell_angle_gamma 73.26583000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.76894154 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42041161 0.56910303 0.21402070 1 + C C1 1 0.65338253 0.63523431 0.67909364 1 + C C2 1 0.43761744 0.79573276 0.95418174 1 + C C3 1 0.26896726 0.16031812 0.92618004 1 + C C4 1 0.80588473 0.26814158 0.74203171 1 + C C5 1 0.02559334 0.10689584 0.46702106 1 + C C6 1 0.19303421 0.74215826 0.49491916 1 + C C7 1 0.04177709 0.33337641 0.20735954 1 +",-154.22328625 +4557,C-56475-1508-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48710000 +_cell_length_b 4.69558000 +_cell_length_c 4.06111000 +_cell_angle_alpha 106.02186000 +_cell_angle_beta 89.99781000 +_cell_angle_gamma 90.00209000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.58493443 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53096474 0.28646267 0.79730490 1 + C C1 1 0.03095969 0.74809611 0.99125808 1 + C C2 1 0.03120421 0.98314050 0.33955694 1 + C C3 1 1.03111034 0.33068177 0.33102380 1 + C C4 1 0.53106943 0.44535257 0.53228339 1 + C C5 1 0.03104988 0.40073590 0.99862051 1 + C C6 1 0.53102492 0.75380541 0.76699012 1 + C C7 1 0.53121469 0.97888968 0.56574337 1 +",-154.365545 +6839,C-40122-8937-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43714000 +_cell_length_b 4.23154000 +_cell_length_c 6.53922000 +_cell_angle_alpha 84.16615000 +_cell_angle_beta 79.21498000 +_cell_angle_gamma 90.00739000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 65.89106211 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.01565412 0.79327266 1.00348663 1 + C C1 1 0.30336552 0.52246241 0.40904920 1 + C C2 1 0.46658146 0.93166548 0.09918950 1 + C C3 1 0.34126969 0.87041633 0.34489834 1 + C C4 1 0.00827208 0.43941914 0.01963620 1 + C C5 1 0.79763680 0.36303066 0.42222036 1 + C C6 1 0.79351218 0.01024537 0.43940744 1 + C C7 1 0.13054614 -0.11351730 0.77274910 1 + C C8 1 0.68193348 0.92109223 0.66984168 1 + C C9 1 0.50075691 0.27984092 1.03543256 1 +",-154.276005 +7960,C-47629-544-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.44998000 +_cell_length_b 4.65983000 +_cell_length_c 5.02951000 +_cell_angle_alpha 80.52989000 +_cell_angle_beta 63.72739000 +_cell_angle_gamma 56.28689000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 59.95234601 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.00887649 0.38868544 0.11394835 1 + C C1 1 1.01087380 0.69990168 0.10981975 1 + C C2 1 0.24255398 0.83692933 0.87718767 1 + C C3 1 0.71842894 -0.13785794 0.39959785 1 + C C4 1 0.69609255 0.38302408 0.42709989 1 + C C5 1 0.53473063 0.67464793 0.58751075 1 + C C6 1 0.24451603 0.14827275 0.87271553 1 + C C7 1 0.55709018 0.15387813 0.55983330 1 +",-154.20081375 +4269,C-113036-345-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43272000 +_cell_length_b 4.20203000 +_cell_length_c 6.09236000 +_cell_angle_alpha 109.34777000 +_cell_angle_beta 102.18933000 +_cell_angle_gamma 89.82904000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.28476842 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.13679350 1.00964353 1.11013154 1 + C C1 1 0.80708677 0.10420839 0.60887711 1 + C C2 1 0.30643235 -0.06301201 0.60891033 1 + C C3 1 0.30708336 0.60423277 0.60886903 1 + C C4 1 0.80643299 0.43699992 0.60891492 1 + C C5 1 0.63744792 0.17686393 0.11009833 1 + C C6 1 0.13744728 0.67685200 0.11009374 1 + C C7 1 0.63679691 0.50961916 0.11013963 1 +",-154.45402875 +4700,C-136241-2721-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.57008000 +_cell_length_b 6.59466000 +_cell_length_c 4.73446000 +_cell_angle_alpha 119.53152000 +_cell_angle_beta 73.82055000 +_cell_angle_gamma 113.45048000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 63.70890089 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18600419 0.81953008 0.58125369 1 + C C1 1 0.34057403 0.81876604 0.27242915 1 + C C2 1 0.97013703 0.42386860 0.21945370 1 + C C3 1 0.77925761 0.15399509 1.05983166 1 + C C4 1 -0.03613605 0.57840271 0.54651825 1 + C C5 1 0.31219831 0.07474321 0.83797805 1 + C C6 1 0.55483142 0.21415555 0.63482269 1 + C C7 1 0.56167298 0.05981702 0.30764847 1 + C C8 1 0.74577019 0.48395833 0.79413401 1 + C C9 1 0.21302110 0.56342577 0.01617724 1 +",-154.10905 +9076,C-157701-8688-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48998000 +_cell_length_b 3.93888000 +_cell_length_c 6.68649000 +_cell_angle_alpha 118.13176000 +_cell_angle_beta 100.74873000 +_cell_angle_gamma 90.00557000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.52338099 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.54437986 0.43050315 0.15279128 1 + C C1 1 0.32481238 0.20205283 0.71263429 1 + C C2 1 1.13749108 0.08457044 0.34309085 1 + C C3 1 0.25990168 0.41810437 0.58337305 1 + C C4 1 0.64341115 0.85779855 0.35509690 1 + C C5 1 0.44703597 0.53366082 0.95330404 1 + C C6 1 0.80518335 0.65332194 0.67467251 1 + C C7 1 0.77967608 0.96703735 0.62177154 1 + C C8 1 1.03970810 0.18678257 1.14326574 1 + C C9 1 -0.05851984 0.76135476 -0.05799450 1 +",-154.337242 +5074,C-92154-4888-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48117000 +_cell_length_b 3.68943000 +_cell_length_c 4.84394000 +_cell_angle_alpha 111.54192000 +_cell_angle_beta 75.14303000 +_cell_angle_gamma 70.34183000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99694717 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56275845 0.84791208 0.91402860 1 + C C1 1 0.52484817 0.42998223 0.40990873 1 + C C2 1 0.54676548 1.08671881 0.70768608 1 + C C3 1 0.23341739 0.14253330 0.27909752 1 + C C4 1 0.24949672 0.90371052 0.48566467 1 + C C5 1 0.27290809 0.55992766 0.78281959 1 +",-154.31036533333335 +2509,C-130546-1595-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47816000 +_cell_length_b 4.12758000 +_cell_length_c 6.06944000 +_cell_angle_alpha 101.70965000 +_cell_angle_beta 90.01059000 +_cell_angle_gamma 89.99753000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.79107520 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.28297795 0.32170613 0.30137260 1 + C C1 1 0.28264606 0.69691480 0.99213345 1 + C C2 1 -0.21689008 -0.12940254 0.46684888 1 + C C3 1 0.78227278 0.94808723 0.72659259 1 + C C4 1 0.28228733 0.73882585 0.73729133 1 + C C5 1 0.78271977 0.89424833 0.07469455 1 + C C6 1 0.78298451 0.10575074 0.30983418 1 + C C7 1 0.28305349 0.65007439 0.46195782 1 + C C8 1 0.28251427 0.36185797 0.04090135 1 + C C9 1 0.78245451 1.17769591 0.94845275 1 +",-154.135472 +8430,C-92107-2920-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45352000 +_cell_length_b 6.35872000 +_cell_length_c 7.88775000 +_cell_angle_alpha 130.67690000 +_cell_angle_beta 108.12840000 +_cell_angle_gamma 90.00061000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 85.11085574 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71607244 0.11032160 0.50301878 1 + C C1 1 0.23404272 -0.09836941 0.01979411 1 + C C2 1 0.62934375 0.38682292 0.91464107 1 + C C3 1 0.19915304 0.10451818 -0.01835225 1 + C C4 1 0.32812663 0.51216399 0.61498021 1 + C C5 1 0.21185706 0.62516179 0.49813511 1 + C C6 1 0.67015396 0.18446104 0.95349413 1 + C C7 1 0.53433167 0.77702174 0.31960036 1 + C C8 1 -0.13203166 0.93385826 0.15350839 1 + C C9 1 0.14361510 0.17871359 0.43104698 1 + C C10 1 0.98229475 0.59085433 0.76915842 1 + C C11 1 0.87998180 0.69790818 0.16524221 1 + C C12 1 -0.00492265 0.35466723 0.78082895 1 + C C13 1 0.64910529 0.66407716 0.43644035 1 +",-154.34547500000002 +3832,C-152581-906-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43044000 +_cell_length_b 3.95712000 +_cell_length_c 4.74399000 +_cell_angle_alpha 94.76951000 +_cell_angle_beta 107.89200000 +_cell_angle_gamma 93.17484000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.11076939 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39020367 0.11460544 0.90437201 1 + C C1 1 0.61232287 0.66846892 0.34840005 1 + C C2 1 -0.05417799 0.00256838 0.01561452 1 + C C3 1 0.05622656 0.77980416 0.23681973 1 + C C4 1 0.27835289 0.33335884 0.68068532 1 + C C5 1 0.72257039 0.44516566 0.56933917 1 +",-154.45442816666667 +8659,C-9608-2433-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.54656000 +_cell_length_b 3.65135000 +_cell_length_c 6.39269000 +_cell_angle_alpha 120.12663000 +_cell_angle_beta 90.04552000 +_cell_angle_gamma 110.39500000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.04385146 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31192344 0.05578687 0.08513026 1 + C C1 1 0.55889923 0.55222656 0.58163002 1 + C C2 1 0.18886197 0.81306924 0.58175446 1 + C C3 1 0.34557277 0.12311940 0.33349241 1 + C C4 1 0.15585389 0.74535949 0.33348428 1 + C C5 1 1.04047801 0.51438422 0.91321972 1 + C C6 1 0.46053429 0.35536604 0.75415018 1 + C C7 1 -0.05808361 0.31642137 0.08517667 1 +",-154.17937 +9652,C-152581-906-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50640000 +_cell_length_b 4.21835000 +_cell_length_c 5.98429000 +_cell_angle_alpha 93.58828000 +_cell_angle_beta 102.21224000 +_cell_angle_gamma 72.72123000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.04859990 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36990162 0.68273328 0.83046287 1 + C C1 1 0.55850957 0.29914459 0.83024258 1 + C C2 1 0.95759230 0.87474979 0.19775538 1 + C C3 1 0.13393595 0.29901445 -0.02077183 1 + C C4 1 0.16134109 0.87494478 0.61209389 1 + C C5 1 0.54729209 0.10601933 0.61216029 1 + C C6 1 0.94532407 0.68256438 -0.02058072 1 + C C7 1 0.34393009 0.10588287 0.19767390 1 + C C8 1 0.16596755 0.66143692 0.40525574 1 + C C9 1 0.34020977 0.31873351 0.40517171 1 +",-154.15510999999998 +8623,C-41284-7510-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48069000 +_cell_length_b 3.68978000 +_cell_length_c 4.83821000 +_cell_angle_alpha 111.48154000 +_cell_angle_beta 104.77440000 +_cell_angle_gamma 109.69086000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99365035 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.23753780 0.86320408 0.93540562 1 + C C1 1 -0.09310370 0.56763307 0.57038207 1 + C C2 1 -0.05317529 0.15096598 0.06633747 1 + C C3 1 0.22177417 0.62426493 0.14221994 1 + C C4 1 0.92364006 0.80670535 0.36394990 1 + C C5 1 1.19827946 0.27996100 0.43970671 1 +",-154.31093133333334 +151,C-130524-1316-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51063000 +_cell_length_b 4.17293000 +_cell_length_c 5.63116000 +_cell_angle_alpha 90.07461000 +_cell_angle_beta 90.07360000 +_cell_angle_gamma 90.00875000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.99578023 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.00560059 0.02846017 0.78171966 1 + C C1 1 0.99287542 0.52345543 0.27858094 1 + C C2 1 0.49446244 0.15780154 0.66208405 1 + C C3 1 -0.00578253 0.65416925 0.78085010 1 + C C4 1 0.49366318 0.65534625 0.40828870 1 + C C5 1 0.49440955 0.52535548 0.66132941 1 + C C6 1 0.49403252 0.02688241 0.40877602 1 + C C7 1 0.99317157 0.15796287 0.27885928 1 + C C8 1 -0.00699947 0.68034073 0.04639999 1 + C C9 1 0.99335650 0.99790166 0.04702565 1 +",-154.207656 +4609,C-136245-2409-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43647000 +_cell_length_b 5.02401000 +_cell_length_c 7.96468000 +_cell_angle_alpha 92.81594000 +_cell_angle_beta 72.21069000 +_cell_angle_gamma 104.13757000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 89.98685081 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.20790570 0.51415157 0.62554580 1 + C C1 1 0.63275318 0.54154281 0.71473819 1 + C C2 1 0.22386530 -0.00631005 0.84414493 1 + C C3 1 0.57038374 0.18735907 1.09716923 1 + C C4 1 -0.27832531 0.83994467 0.27083825 1 + C C5 1 0.28901769 0.34945742 0.46122731 1 + C C6 1 0.64896954 0.02188060 0.93351254 1 + C C7 1 0.43370100 0.51518273 0.90159199 1 + C C8 1 0.92056131 0.38845095 0.34883319 1 + C C9 1 0.93907433 0.14805078 0.20944995 1 + C C10 1 0.81387027 0.44293164 0.98383729 1 + C C11 1 0.42750032 0.02224575 0.65768566 1 + C C12 1 0.04627123 0.09414024 0.57550309 1 + C C13 1 0.13385438 0.69567712 0.28651488 1 +",-154.09983000000005 +4243,C-92118-6527-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.04822000 +_cell_length_b 2.42980000 +_cell_length_c 6.41021000 +_cell_angle_alpha 79.32049000 +_cell_angle_beta 77.90003000 +_cell_angle_gamma 105.47015000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.25020727 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59082738 0.73098777 0.45232020 1 + C C1 1 0.59862188 0.40071933 0.11763706 1 + C C2 1 0.60010386 0.51224333 0.89537572 1 + C C3 1 0.59677773 0.84425475 0.22953666 1 + C C4 1 0.59213011 0.17600476 0.56338019 1 + C C5 1 0.59555034 1.06589496 0.78494716 1 +",-154.43913716666663 +7984,C-92105-6529-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.44353000 +_cell_length_b 3.87909000 +_cell_length_c 3.62700000 +_cell_angle_alpha 107.89943000 +_cell_angle_beta 100.49258000 +_cell_angle_gamma 97.77672000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.37526439 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85390612 0.44451129 0.32991206 1 + C C1 1 0.04666460 0.63812013 0.73709238 1 + C C2 1 0.85493827 0.44529022 0.94966635 1 + C C3 1 0.54780873 0.13809396 0.29601444 1 + C C4 1 0.35496898 0.94461486 0.88881509 1 + C C5 1 0.54695501 0.13769394 0.67666008 1 +",-154.120337 +6882,C-72732-3061-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42854000 +_cell_length_b 3.95302000 +_cell_length_c 5.66978000 +_cell_angle_alpha 126.58859000 +_cell_angle_beta 101.24972000 +_cell_angle_gamma 90.78362000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.27660549 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.72628034 0.82312250 0.10765993 1 + C C1 1 0.39344320 0.48980641 0.44102115 1 + C C2 1 0.61599218 0.37912340 0.88447418 1 + C C3 1 -0.05088995 0.71289766 0.55047600 1 + C C4 1 0.28194140 1.04603041 0.21702454 1 + C C5 1 0.06004163 0.15668732 0.77422799 1 +",-154.4337935 +2603,C-47644-8979-58,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43075000 +_cell_length_b 5.71298000 +_cell_length_c 6.67983000 +_cell_angle_alpha 83.95435000 +_cell_angle_beta 71.96109000 +_cell_angle_gamma 79.66427000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 86.64797915 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46224606 0.92917654 0.59881281 1 + C C1 1 0.46310111 0.48426969 0.82049233 1 + C C2 1 0.46384991 0.26189952 -0.06913899 1 + C C3 1 -0.03474302 0.15006341 -0.01450210 1 + C C4 1 0.46425776 0.81713877 0.15268942 1 + C C5 1 0.96307149 0.48432403 0.32055797 1 + C C6 1 0.96245776 0.92902008 0.09852083 1 + C C7 1 0.46517777 0.15016670 0.48570510 1 + C C8 1 -0.03591320 0.81725209 0.65293071 1 + C C9 1 -0.03620630 0.26199268 0.43103282 1 + C C10 1 0.96174956 0.59615841 0.76582154 1 + C C11 1 0.46182381 0.59614458 0.26576805 1 +",-154.46689666666666 +3977,C-80155-5756-59,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.07736000 +_cell_length_b 4.20806000 +_cell_length_c 4.73428000 +_cell_angle_alpha 81.44992000 +_cell_angle_beta 73.38565000 +_cell_angle_gamma 76.75647000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.95787293 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78692464 0.50033530 0.25243726 1 + C C1 1 0.29155307 0.49935343 0.75344892 1 + C C2 1 0.54217790 0.99920946 0.50366724 1 + C C3 1 1.03774225 1.00019287 1.00263948 1 + C C4 1 0.78925661 0.16618843 0.25335316 1 + C C5 1 0.54436460 0.66514132 0.50436383 1 + C C6 1 0.29379732 0.16523795 0.75429739 1 + C C7 1 0.03996521 0.66608675 0.00333541 1 +",-154.4392275 +1072,C-136210-9760-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45786000 +_cell_length_b 6.95138000 +_cell_length_c 4.89093000 +_cell_angle_alpha 79.95018000 +_cell_angle_beta 90.02933000 +_cell_angle_gamma 79.86178000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 80.95510118 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46884430 0.65810387 0.74663418 1 + C C1 1 0.30438218 -0.01860445 0.89800774 1 + C C2 1 0.93925554 0.72444158 0.17193909 1 + C C3 1 1.03285424 0.53350250 0.38131708 1 + C C4 1 0.36120803 0.87583657 0.65936888 1 + C C5 1 0.26599308 0.06706389 0.44997716 1 + C C6 1 -0.24994118 0.09652505 0.26872037 1 + C C7 1 1.08817280 0.42044529 0.12783746 1 + C C8 1 0.64447435 0.30511753 1.07669597 1 + C C9 1 1.20664287 0.18012369 0.70323509 1 + C C10 1 0.82459688 -0.05815516 1.08480885 1 + C C11 1 0.64895323 0.29507604 0.75450770 1 + C C12 1 -0.01141512 0.61938662 0.93325032 1 + C C13 1 0.54667689 0.50387408 0.56273701 1 +",-154.14199785714283 +2006,C-113070-261-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.79594000 +_cell_length_b 4.67103000 +_cell_length_c 5.30964000 +_cell_angle_alpha 97.49846000 +_cell_angle_beta 61.37949000 +_cell_angle_gamma 81.55387000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.57723994 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36912707 0.73560595 0.48039258 1 + C C1 1 0.53031556 0.44539157 0.31847217 1 + C C2 1 1.05850490 0.73066552 0.79150590 1 + C C3 1 0.82218012 0.28343556 1.02836586 1 + C C4 1 0.49962078 -0.03119831 0.34527090 1 + C C5 1 0.04959533 0.42030679 0.79668180 1 + C C6 1 0.33841832 0.25907406 0.50642869 1 + C C7 1 0.81307121 -0.02657463 0.03435319 1 +",-154.1791925 +6729,C-28248-2845-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48118000 +_cell_length_b 3.68733000 +_cell_length_c 4.89492000 +_cell_angle_alpha 113.01876000 +_cell_angle_beta 120.43064000 +_cell_angle_gamma 70.36660000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99846519 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75056533 0.84181420 0.60978781 1 + C C1 1 0.71015251 0.92814434 0.11363903 1 + C C2 1 1.04150521 -0.00175662 0.47877679 1 + C C3 1 0.72596985 0.48273989 0.90709611 1 + C C4 1 0.00120117 0.08529489 0.98289173 1 + C C5 1 0.02501464 0.44388959 0.68545524 1 +",-154.30975083333334 +5525,C-126163-8054-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26081000 +_cell_length_b 4.06715000 +_cell_length_c 5.78819000 +_cell_angle_alpha 79.36814000 +_cell_angle_beta 58.25991000 +_cell_angle_gamma 75.75787000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 63.13565059 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.13087102 0.47210347 0.20910468 1 + C C1 1 0.64647381 -0.02479314 0.94028623 1 + C C2 1 0.34066720 0.21993017 0.83876248 1 + C C3 1 0.72636160 0.44989137 0.70996184 1 + C C4 1 1.11482243 0.12265734 0.70314657 1 + C C5 1 -0.21820549 0.65418319 0.45903090 1 + C C6 1 0.46472463 -0.06044411 0.45310280 1 + C C7 1 0.90440308 0.37553366 0.07351053 1 + C C8 1 0.59850556 0.62009795 0.97199330 1 + C C9 1 0.51975194 0.14415939 0.20218608 1 +",-154.097172 +8244,C-126138-5994-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.67025000 +_cell_length_b 6.55383000 +_cell_length_c 4.57664000 +_cell_angle_alpha 101.60565000 +_cell_angle_beta 88.68515000 +_cell_angle_gamma 116.09426000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 70.26276032 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57676476 0.69267276 0.74079222 1 + C C1 1 -0.07517965 1.03955755 0.17262612 1 + C C2 1 0.32080863 0.43870805 0.27972566 1 + C C3 1 0.68400642 0.79859967 0.03425613 1 + C C4 1 0.70744314 0.82194666 0.52513871 1 + C C5 1 0.13447683 0.25101659 0.73027411 1 + C C6 1 0.12377443 0.23970005 0.04681368 1 + C C7 1 0.93794041 1.05217831 0.49644942 1 + C C8 1 0.33406628 0.45164227 0.60435986 1 + C C9 1 0.55377536 0.66910810 0.25007679 1 +",-154.132522 +9737,C-28244-7753-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48120000 +_cell_length_b 4.68499000 +_cell_length_c 10.41368000 +_cell_angle_alpha 92.57523000 +_cell_angle_beta 69.06460000 +_cell_angle_gamma 58.01391000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 91.60920186 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38706841 0.45377335 1.01098080 1 + C C1 1 0.39754768 0.60515603 0.90324404 1 + C C2 1 -0.11248525 0.36828142 0.06774743 1 + C C3 1 0.25701807 0.17651657 0.61605629 1 + C C4 1 0.09020297 0.72964798 0.69113804 1 + C C5 1 0.27288928 0.01964399 0.37612682 1 + C C6 1 0.48172331 0.35628707 0.67970853 1 + C C7 1 0.61129061 0.81068262 0.62302978 1 + C C8 1 0.65697332 0.62309721 0.38389375 1 + C C9 1 -0.14075161 1.22903984 0.17896370 1 + C C10 1 0.98673901 0.62727153 0.82892033 1 + C C11 1 1.47797889 0.18772116 0.46084429 1 + C C12 1 1.08347412 0.57303984 0.46631541 1 + C C13 1 0.23138239 0.23488939 0.26024318 1 +",-154.19806642857142 +4584,C-13897-9657-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47742000 +_cell_length_b 2.47766000 +_cell_length_c 6.77825000 +_cell_angle_alpha 89.97367000 +_cell_angle_beta 68.58210000 +_cell_angle_gamma 59.96786000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.66383227 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.09081343 0.11859605 0.24040304 1 + C C1 1 0.53505044 0.39580797 0.65875258 1 + C C2 1 0.31222910 0.00722674 0.57541592 1 + C C3 1 0.20605783 0.56069490 0.90601658 1 + C C4 1 0.64521431 0.84118516 0.32457918 1 + C C5 1 0.42736489 0.95023968 0.98950690 1 +",-154.53404433333333 +6783,C-53812-2634-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.73956000 +_cell_length_b 4.80616000 +_cell_length_c 3.62036000 +_cell_angle_alpha 112.02497000 +_cell_angle_beta 89.96509000 +_cell_angle_gamma 90.00763000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.18959883 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44392934 0.26819840 0.71508590 1 + C C1 1 0.44442502 0.45919782 1.11992656 1 + C C2 1 0.44412725 0.76880921 0.27599076 1 + C C3 1 0.44456784 0.96007293 0.06259084 1 + C C4 1 0.44438868 -0.04020472 0.68088534 1 + C C5 1 0.44400556 0.26811876 0.33351639 1 +",-154.08361433333332 +4954,C-189692-2339-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42467000 +_cell_length_b 6.19936000 +_cell_length_c 6.22907000 +_cell_angle_alpha 59.26794000 +_cell_angle_beta 67.06636000 +_cell_angle_gamma 78.66745000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 74.12061798 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22737040 0.78811090 0.46274022 1 + C C1 1 0.25864568 0.78792072 0.93264070 1 + C C2 1 -0.21289265 0.39767555 0.59933881 1 + C C3 1 0.91240581 0.15596879 0.59348729 1 + C C4 1 0.70374212 0.39650689 0.18149019 1 + C C5 1 0.70174331 0.91428017 0.42574849 1 + C C6 1 0.78306823 0.91461972 -0.15493441 1 + C C7 1 0.22816585 0.52293129 0.09376837 1 + C C8 1 0.57288419 0.15505006 0.43301547 1 + C C9 1 0.26144006 0.52358811 0.56231087 1 +",-154.196845 +2974,C-184035-5891-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48137000 +_cell_length_b 3.68936000 +_cell_length_c 4.21724000 +_cell_angle_alpha 104.71369000 +_cell_angle_beta 89.94021000 +_cell_angle_gamma 109.63603000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01889799 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81230526 0.88480810 0.43579497 1 + C C1 1 0.27377122 0.80040674 -0.06768349 1 + C C2 1 0.85227329 -0.04264240 0.80128814 1 + C C3 1 0.59225934 0.43977002 0.22950817 1 + C C4 1 0.39070006 0.04136992 0.30466485 1 + C C5 1 0.07302723 0.40215981 1.00745296 1 +",-154.3106308333333 +9922,C-136210-9760-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51771000 +_cell_length_b 4.41757000 +_cell_length_c 5.70936000 +_cell_angle_alpha 94.23818000 +_cell_angle_beta 69.74108000 +_cell_angle_gamma 78.81758000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.75064071 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.02691450 0.26408628 0.17715673 1 + C C1 1 0.55826878 0.84197309 0.33813626 1 + C C2 1 0.43316485 0.67543805 0.96261969 1 + C C3 1 0.86800462 0.60303493 0.11235390 1 + C C4 1 0.38473753 1.02799479 0.92982924 1 + C C5 1 0.39956611 0.78844099 0.57154941 1 + C C6 1 0.43451680 0.18653825 0.32485198 1 + C C7 1 0.55083999 0.51805997 0.68515101 1 + C C8 1 0.04430461 0.05726021 0.76553636 1 + C C9 1 0.15251139 0.32480493 0.61372302 1 +",-154.110466 +9476,C-142763-5042-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47360000 +_cell_length_b 4.80243000 +_cell_length_c 4.28114000 +_cell_angle_alpha 63.51627000 +_cell_angle_beta 89.99735000 +_cell_angle_gamma 75.07901000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.59613008 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44479261 0.33509723 1.01487772 1 + C C1 1 0.00755849 0.20927175 0.91093947 1 + C C2 1 0.25747946 0.70926441 0.82741809 1 + C C3 1 0.50755849 0.20927175 0.41093947 1 + C C4 1 0.69468324 0.83509041 0.59804793 1 + C C5 1 0.19468324 0.83509041 0.09804793 1 + C C6 1 0.75747946 0.70926441 0.32741809 1 + C C7 1 -0.05520739 0.33509723 0.51487772 1 +",-154.520015 +5785,C-73667-436-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42989000 +_cell_length_b 4.20704000 +_cell_length_c 5.76668000 +_cell_angle_alpha 81.00801000 +_cell_angle_beta 77.34250000 +_cell_angle_gamma 90.08849000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.77197843 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48550897 0.10231772 0.34664114 1 + C C1 1 0.98616227 0.26925507 0.34473236 1 + C C2 1 0.98550897 0.60231772 0.34664114 1 + C C3 1 0.22454669 0.31354900 0.84570092 1 + C C4 1 0.72454669 0.81354900 0.84570092 1 + C C5 1 0.22519999 0.98048636 0.84379214 1 + C C6 1 0.48616227 0.76925507 0.34473236 1 + C C7 1 0.72519999 0.48048636 0.84379214 1 +",-154.43653125 +9531,C-56493-1674-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45314000 +_cell_length_b 5.30223000 +_cell_length_c 6.21596000 +_cell_angle_alpha 107.52595000 +_cell_angle_beta 113.28824000 +_cell_angle_gamma 89.96673000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 70.16635918 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.72089511 0.80040212 0.32301713 1 + C C1 1 0.19250835 1.03346563 0.79187728 1 + C C2 1 0.54368407 0.95088893 0.14576585 1 + C C3 1 0.22319360 0.52101103 0.82452419 1 + C C4 1 0.07219394 0.12641015 0.17492500 1 + C C5 1 0.94759367 1.04644804 0.54720079 1 + C C6 1 0.83245769 0.17952650 0.93277483 1 + C C7 1 0.86656139 0.46419680 0.96673197 1 + C C8 1 1.27786504 0.80313388 0.87784834 1 + C C9 1 0.29475172 0.38168775 0.39637152 1 + C C10 1 0.16693833 0.61627566 0.26833459 1 + C C11 1 0.94634499 0.34311240 0.54698391 1 +",-154.0873525 +8637,C-134204-8080-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49414000 +_cell_length_b 3.42095000 +_cell_length_c 7.21312000 +_cell_angle_alpha 110.35492000 +_cell_angle_beta 99.98434000 +_cell_angle_gamma 111.36784000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.46105337 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40324399 0.52535803 0.89034265 1 + C C1 1 0.98719457 0.29970912 0.28483115 1 + C C2 1 -0.28840170 0.24667973 0.78490490 1 + C C3 1 0.50717239 0.23235808 0.39042050 1 + C C4 1 1.15550579 0.69165260 0.22983860 1 + C C5 1 0.74085877 0.46568523 0.62415621 1 + C C6 1 0.63618750 0.75930299 0.12410860 1 + C C7 1 0.43393040 0.74496143 0.72993439 1 +",-154.08875625 +6699,C-145325-7931-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.30131000 +_cell_length_b 3.30340000 +_cell_length_c 5.22593000 +_cell_angle_alpha 94.91056000 +_cell_angle_beta 115.74515000 +_cell_angle_gamma 100.21222000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.66382326 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64913738 0.68879166 0.39128715 1 + C C1 1 0.50769826 0.00485942 0.56547617 1 + C C2 1 0.27248142 0.47085860 0.10596656 1 + C C3 1 1.01229606 0.05136219 0.39140225 1 + C C4 1 0.86998498 0.36719176 0.56534904 1 + C C5 1 0.94548830 1.14515704 0.10614331 1 + C C6 1 0.57528172 0.91218503 0.85031330 1 + C C7 1 0.24716059 0.58698029 -0.14976537 1 +",-154.21860625 +8122,C-76058-7769-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48808000 +_cell_length_b 5.45377000 +_cell_length_c 7.19068000 +_cell_angle_alpha 78.39469000 +_cell_angle_beta 94.09406000 +_cell_angle_gamma 86.23546000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 95.01444765 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55808111 0.65167547 0.99383793 1 + C C1 1 1.01464303 0.45085362 0.40539793 1 + C C2 1 0.92986244 0.29335163 0.25605153 1 + C C3 1 0.72251475 0.38366522 0.06602216 1 + C C4 1 0.61736004 0.34091251 0.71256893 1 + C C5 1 0.49298145 0.87370678 0.09755503 1 + C C6 1 1.03865983 0.01545044 0.55661948 1 + C C7 1 0.02207795 0.75967526 0.88364450 1 + C C8 1 0.08639621 0.26070152 0.60555061 1 + C C9 1 0.99420447 0.01920739 0.35056979 1 + C C10 1 0.54218062 0.62233298 0.63065832 1 + C C11 1 -0.04608293 0.98324478 -0.01284149 1 + C C12 1 -0.22284636 0.24980761 0.92083927 1 + C C13 1 0.50106893 0.87452096 0.30193029 1 + C C14 1 0.50827528 0.61137644 0.42106150 1 + C C15 1 1.03017087 0.76172047 0.67747174 1 +",-154.077386875 +8112,C-57146-9403-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47987000 +_cell_length_b 2.48030000 +_cell_length_c 8.30082000 +_cell_angle_alpha 89.99099000 +_cell_angle_beta 81.40912000 +_cell_angle_gamma 59.97183000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.54177025 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38918917 0.45571380 0.65768883 1 + C C1 1 0.43320117 0.93352967 0.09168593 1 + C C2 1 0.72411936 0.28801151 0.15463275 1 + C C3 1 0.22313318 0.03838827 0.40638837 1 + C C4 1 0.55705862 0.87151583 0.90587996 1 + C C5 1 0.09813940 0.10131546 0.59475155 1 + C C6 1 0.59903667 0.35063415 0.34298212 1 + C C7 1 0.26580634 0.51726772 0.84338308 1 +",-154.5312925 +507,C-13941-680-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48244000 +_cell_length_b 3.74561000 +_cell_length_c 3.84362000 +_cell_angle_alpha 90.05245000 +_cell_angle_beta 90.02489000 +_cell_angle_gamma 90.01980000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.73892721 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74462208 0.44807420 0.64667037 1 + C C1 1 0.24479969 0.67692718 0.64682441 1 + C C2 1 -0.25424177 0.18095055 0.94186016 1 + C C3 1 0.24370167 -0.05666934 0.35263773 1 + C C4 1 0.74440639 0.18033861 0.35255933 1 + C C5 1 0.24551723 0.94390689 0.94153800 1 +",-154.154389 +8426,C-34611-1398-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48407000 +_cell_length_b 3.55776000 +_cell_length_c 6.77951000 +_cell_angle_alpha 97.07215000 +_cell_angle_beta 111.48897000 +_cell_angle_gamma 69.50099000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.21946510 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48295308 0.18118020 0.48546839 1 + C C1 1 0.27678803 0.17479661 0.27592528 1 + C C2 1 0.64838078 0.17347198 0.14726820 1 + C C3 1 0.07018143 0.54805417 0.75626186 1 + C C4 1 0.44132725 0.80668838 0.75647690 1 + C C5 1 0.32112796 0.54491387 0.00557012 1 + C C6 1 0.69256801 0.80356204 1.00610309 1 + C C7 1 0.11285906 0.17998665 0.61448266 1 +",-154.15115 +3245,C-28246-1719-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.62398000 +_cell_length_b 4.68987000 +_cell_length_c 3.66341000 +_cell_angle_alpha 112.88934000 +_cell_angle_beta 90.37134000 +_cell_angle_gamma 106.61745000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.44250868 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.97349870 0.48139605 0.98039827 1 + C C1 1 0.09027913 0.71327369 0.40979851 1 + C C2 1 0.36108087 0.26870248 0.87401051 1 + C C3 1 0.24479438 0.03685944 0.44633639 1 + C C4 1 0.24568028 1.03747226 0.07196757 1 + C C5 1 0.08893014 0.71381689 0.78491955 1 +",-154.07744516666665 +9802,C-184046-597-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42468000 +_cell_length_b 4.21334000 +_cell_length_c 6.44874000 +_cell_angle_alpha 131.14376000 +_cell_angle_beta 112.06382000 +_cell_angle_gamma 89.85005000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.06392860 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88038011 0.18237874 0.96852662 1 + C C1 1 0.53588107 0.31005446 0.12414411 1 + C C2 1 0.88378133 0.59685467 0.47171910 1 + C C3 1 0.53230565 0.89505603 0.62098364 1 + C C4 1 0.47195790 0.18228322 0.56058017 1 + C C5 1 0.94351614 0.30957368 0.53200667 1 +",-154.305597 +4928,C-72736-7953-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45131000 +_cell_length_b 4.00967000 +_cell_length_c 4.54878000 +_cell_angle_alpha 89.25149000 +_cell_angle_beta 105.66604000 +_cell_angle_gamma 90.00434000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.04487690 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.00062006 0.25532079 0.20538816 1 + C C1 1 0.41419610 0.76326880 0.03530338 1 + C C2 1 0.94356464 0.95091613 0.09343668 1 + C C3 1 0.25813216 0.63132223 0.71988668 1 + C C4 1 0.52942131 0.44199032 0.26455119 1 + C C5 1 0.68929996 0.57098473 0.58107340 1 +",-154.2521545 +3439,C-104350-5208-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46968000 +_cell_length_b 7.24890000 +_cell_length_c 7.38495000 +_cell_angle_alpha 99.15237000 +_cell_angle_beta 98.00482000 +_cell_angle_gamma 100.22021000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C22 +_cell_volume 126.53183265 +_cell_formula_units_Z 22 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85942433 0.23585212 0.67351968 1 + C C1 1 0.72019761 1.01244529 0.61965167 1 + C C2 1 1.09410748 0.41988589 0.06152427 1 + C C3 1 -0.02728687 0.80427697 0.34395122 1 + C C4 1 0.16171372 0.58282439 -0.04839966 1 + C C5 1 0.79371404 1.26177699 0.46539769 1 + C C6 1 -0.05125625 0.45772937 0.43567448 1 + C C7 1 0.51709077 0.29983037 -0.01215774 1 + C C8 1 0.14548695 -0.01761183 0.49342750 1 + C C9 1 0.19466303 0.15238871 0.38610448 1 + C C10 1 0.59088257 0.54391548 0.82956132 1 + C C11 1 0.12739437 0.49703025 0.25424632 1 + C C12 1 0.48353970 0.11139375 0.05613014 1 + C C13 1 0.74717419 0.89245757 0.77575171 1 + C C14 1 0.44565561 0.31903404 0.77736317 1 + C C15 1 0.62359433 0.67854568 0.70013550 1 + C C16 1 0.52481555 0.58308065 0.51164566 1 + C C17 1 0.02643016 0.07671533 0.17190381 1 + C C18 1 0.90183615 0.85690571 0.15329118 1 + C C19 1 0.42535770 0.68910083 0.35698771 1 + C C20 1 0.31434599 0.79038070 0.04050778 1 + C C21 1 0.32331957 0.92885473 0.90126091 1 +",-154.19579454545453 +7990,C-130544-211-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42718000 +_cell_length_b 5.36059000 +_cell_length_c 6.47565000 +_cell_angle_alpha 125.75632000 +_cell_angle_beta 79.34562000 +_cell_angle_gamma 90.02550000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 66.58107258 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.14772967 0.05839508 0.20198252 1 + C C1 1 0.61914109 0.71721554 0.26667934 1 + C C2 1 0.88178283 0.76442166 0.72706471 1 + C C3 1 0.62740548 -0.03294077 0.24520986 1 + C C4 1 0.37991439 0.37404585 0.73593643 1 + C C5 1 0.38776983 0.62412618 0.71514677 1 + C C6 1 0.20919739 0.22473124 0.08083848 1 + C C7 1 0.79784099 0.11657903 0.90018444 1 + C C8 1 0.85995073 0.28230246 0.77878632 1 + C C9 1 0.12514810 0.57688713 0.25440813 1 +",-154.20054 +9754,C-184068-6075-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46062000 +_cell_length_b 3.40364000 +_cell_length_c 5.31809000 +_cell_angle_alpha 96.26178000 +_cell_angle_beta 90.00556000 +_cell_angle_gamma 111.30358000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.21037909 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18847557 0.38251845 0.63000425 1 + C C1 1 0.21469371 0.44359350 0.90594420 1 + C C2 1 0.59046985 0.18704781 0.50254335 1 + C C3 1 0.76258080 0.53126559 0.30894631 1 + C C4 1 0.72594773 0.46637006 0.03266260 1 + C C5 1 0.36214894 0.72850798 0.43510289 1 +",-154.15643966666667 +3267,C-80155-5756-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.75160000 +_cell_length_b 4.13784000 +_cell_length_c 4.66801000 +_cell_angle_alpha 78.35344000 +_cell_angle_beta 58.26790000 +_cell_angle_gamma 71.55697000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.40973061 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69498689 0.81328966 0.89707015 1 + C C1 1 0.59584494 0.04038503 0.13060164 1 + C C2 1 0.13402251 0.19238182 0.27775191 1 + C C3 1 0.89470415 0.43126609 0.51809784 1 + C C4 1 -0.02957666 0.04711686 0.12444908 1 + C C5 1 0.33479109 0.81856256 -0.10769982 1 + C C6 1 0.05821354 0.57937400 0.66940582 1 + C C7 1 0.43252534 0.58546389 0.66373738 1 +",-154.08963875 +9929,C-157668-5131-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46935000 +_cell_length_b 3.23513000 +_cell_length_c 5.18078000 +_cell_angle_alpha 92.00954000 +_cell_angle_beta 90.00611000 +_cell_angle_gamma 112.48468000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 38.21371484 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89447517 0.50635348 0.37046329 1 + C C1 1 0.06655564 0.85159370 0.15094237 1 + C C2 1 0.08409059 0.88410834 0.58967182 1 + C C3 1 0.25658664 0.22914846 0.37211356 1 + C C4 1 0.58398404 0.88404278 0.74258230 1 + C C5 1 0.56692413 0.85241454 -0.00187974 1 +",-154.25315733333335 +8736,C-106859-2905-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47198000 +_cell_length_b 6.24650000 +_cell_length_c 6.38183000 +_cell_angle_alpha 69.25390000 +_cell_angle_beta 75.45365000 +_cell_angle_gamma 86.36428000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 89.16408503 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.37133964 0.54214271 0.57378575 1 + C C1 1 0.56151035 0.25339631 0.91906703 1 + C C2 1 0.73628114 0.49524863 0.73550135 1 + C C3 1 -0.11371178 0.89025760 0.31785870 1 + C C4 1 0.48753478 0.72676467 0.05097384 1 + C C5 1 0.19070603 0.84239836 0.68164726 1 + C C6 1 0.97668787 0.86531119 0.07840550 1 + C C7 1 0.64057428 0.71749479 0.80647087 1 + C C8 1 0.68502478 0.43932155 0.39510536 1 + C C9 1 0.31627269 0.48527285 0.23447038 1 + C C10 1 0.16620001 0.08998552 0.65192356 1 + C C11 1 0.72375766 0.18610095 0.51058099 1 + C C12 1 0.32896206 0.79434085 0.45924842 1 + C C13 1 0.41354937 0.26316702 0.16343055 1 + C C14 1 1.07192192 0.11513240 0.89153607 1 + C C15 1 -0.13472773 0.13873889 0.28786975 1 +",-154.28285625 +400,C-194844-3110-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44565000 +_cell_length_b 8.62856000 +_cell_length_c 8.00100000 +_cell_angle_alpha 57.55928000 +_cell_angle_beta 85.23482000 +_cell_angle_gamma 88.06539000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C22 +_cell_volume 141.98826811 +_cell_formula_units_Z 22 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.94515776 0.07678959 0.76856986 1 + C C1 1 0.88654924 0.68211953 0.32955628 1 + C C2 1 0.14218795 0.04092106 0.42228521 1 + C C3 1 0.45631718 0.79931958 0.82721341 1 + C C4 1 -0.10510514 0.77395119 1.10823138 1 + C C5 1 0.73034380 0.82690615 0.37564455 1 + C C6 1 0.40552977 0.71279447 0.05143614 1 + C C7 1 0.41278592 0.37278295 0.57066179 1 + C C8 1 0.37267428 0.51388889 0.11878338 1 + C C9 1 0.48124772 0.01066961 0.71282953 1 + C C10 1 0.59853114 0.05508016 0.50057077 1 + C C11 1 0.88593144 -0.00835739 0.00046693 1 + C C12 1 0.87586100 0.30645760 1.04957747 1 + C C13 1 0.87421309 0.44211047 1.10345629 1 + C C14 1 0.91754331 0.28144894 0.63827134 1 + C C15 1 1.00267284 0.65223710 0.68257992 1 + C C16 1 0.23447324 0.94442286 0.30819853 1 + C C17 1 0.40519756 0.57395621 0.45341835 1 + C C18 1 0.97177570 0.73952714 0.77772615 1 + C C19 1 0.35573161 0.04974808 0.06677678 1 + C C20 1 0.38451968 0.23838968 1.02844819 1 + C C21 1 0.52020402 0.65172303 0.58613116 1 +",-154.1063768181818 +1737,C-141033-8048-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42993000 +_cell_length_b 2.43029000 +_cell_length_c 8.46550000 +_cell_angle_alpha 82.34274000 +_cell_angle_beta 84.58394000 +_cell_angle_gamma 59.98126000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.87816952 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61266393 0.36879139 0.36164054 1 + C C1 1 0.27997787 0.03544454 0.36109840 1 + C C2 1 0.09622886 -0.13901047 0.02628058 1 + C C3 1 -0.19490123 0.63539421 0.69538997 1 + C C4 1 0.42949043 0.19425573 0.02622423 1 + C C5 1 0.47178184 0.30199890 0.69536278 1 +",-154.45910516666666 +8095,C-9628-9669-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47346000 +_cell_length_b 4.28217000 +_cell_length_c 6.43520000 +_cell_angle_alpha 131.75136000 +_cell_angle_beta 112.56942000 +_cell_angle_gamma 89.99752000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.60632321 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.13647616 0.87572259 0.35753342 1 + C C1 1 0.63647616 0.37572259 0.35753342 1 + C C2 1 0.13628775 0.20906776 0.85753747 1 + C C3 1 0.63628775 0.70906776 0.85753747 1 + C C4 1 0.51113058 0.25002864 0.73182139 1 + C C5 1 0.01127071 0.08335781 0.23180916 1 + C C6 1 0.01113058 0.75002864 0.73182139 1 + C C7 1 0.51127071 0.58335781 0.23180916 1 +",-154.5226575 +6154,C-73626-2668-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43335000 +_cell_length_b 4.22307000 +_cell_length_c 4.81781000 +_cell_angle_alpha 90.62617000 +_cell_angle_beta 104.71920000 +_cell_angle_gamma 73.33110000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.76924091 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.72695154 0.26305602 0.92797751 1 + C C1 1 0.43219289 0.31568016 0.38763064 1 + C C2 1 0.67405051 0.08991638 0.64665817 1 + C C3 1 0.23179561 0.68079248 0.35829069 1 + C C4 1 0.37279487 0.15507318 0.11135567 1 + C C5 1 0.28839984 0.85363130 0.64010572 1 + C C6 1 0.53071780 0.62750570 0.89895476 1 + C C7 1 0.58724414 0.78787379 0.17495084 1 +",-154.22906125 +41,C-28224-863-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.74379000 +_cell_length_b 4.46997000 +_cell_length_c 6.05005000 +_cell_angle_alpha 101.04331000 +_cell_angle_beta 131.13608000 +_cell_angle_gamma 88.77558000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 74.08716256 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.23945940 0.28027451 0.41323052 1 + C C1 1 0.83642749 0.17922785 0.12103157 1 + C C2 1 1.12379638 -0.07559411 0.66011613 1 + C C3 1 0.45678455 0.93817511 -0.01590595 1 + C C4 1 0.32293096 1.15354072 0.62983685 1 + C C5 1 0.69081797 0.72480307 0.42688089 1 + C C6 1 -0.04832658 0.53555852 0.87459607 1 + C C7 1 0.38368352 0.73566886 0.10828367 1 + C C8 1 0.61848931 0.52193834 0.55095970 1 + C C9 1 0.75276852 0.30567613 0.90423594 1 +",-154.193004 +515,C-13902-2321-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.07989000 +_cell_length_b 3.85050000 +_cell_length_c 5.90356000 +_cell_angle_alpha 79.40255000 +_cell_angle_beta 85.21282000 +_cell_angle_gamma 39.04532000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.15036886 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75034124 0.62670393 0.17154079 1 + C C1 1 1.41898496 0.29342385 0.83855684 1 + C C2 1 -0.13475657 0.73695748 0.94997049 1 + C C3 1 0.19965090 0.07049226 0.28345970 1 + C C4 1 0.08590972 0.96013528 0.50527894 1 + C C5 1 0.53421535 0.40390250 0.61704593 1 +",-154.46503783333333 +5237,C-92109-5617-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53656000 +_cell_length_b 6.15032000 +_cell_length_c 4.19144000 +_cell_angle_alpha 70.01039000 +_cell_angle_beta 75.41891000 +_cell_angle_gamma 84.98695000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.47059551 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29876396 0.66076349 1.03593786 1 + C C1 1 0.23345041 0.43361950 0.00461217 1 + C C2 1 0.29833063 0.40403905 0.66446014 1 + C C3 1 0.72883931 1.03238598 0.94684214 1 + C C4 1 0.05371772 0.82228020 0.49037104 1 + C C5 1 0.05389568 0.24301074 0.28005808 1 + C C6 1 0.84840120 0.80757502 0.85947255 1 + C C7 1 0.23299962 0.63118945 0.40549841 1 + C C8 1 0.11864105 1.03249355 0.18062224 1 + C C9 1 0.84769453 0.25750152 0.63469628 1 +",-154.086769 +8054,C-176685-9184-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48822000 +_cell_length_b 3.51665000 +_cell_length_c 4.30558000 +_cell_angle_alpha 114.08411000 +_cell_angle_beta 106.76207000 +_cell_angle_gamma 90.02320000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.63166930 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95895791 0.80924637 0.68144509 1 + C C1 1 0.12575970 0.72604171 0.01481738 1 + C C2 1 0.62564303 0.47590588 1.01477976 1 + C C3 1 0.45909284 0.05938099 0.68148501 1 + C C4 1 0.79244482 0.39270121 0.34815205 1 + C C5 1 0.29230990 0.14256659 0.34811213 1 +",-154.55222916666665 +1761,C-189703-1540-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.14577000 +_cell_length_b 2.43155000 +_cell_length_c 6.26769000 +_cell_angle_alpha 89.95501000 +_cell_angle_beta 78.43525000 +_cell_angle_gamma 112.72109000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.16131548 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89688132 0.74951921 0.01529506 1 + C C1 1 0.67801348 0.63974427 0.23770933 1 + C C2 1 0.34520048 -0.02667554 0.57108998 1 + C C3 1 0.23068222 0.41646359 0.68200992 1 + C C4 1 1.01152241 0.30648373 0.90436832 1 + C C5 1 0.56373160 0.08297403 0.34867209 1 +",-154.47502583333332 +6870,C-176685-9184-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.30551000 +_cell_length_b 3.91876000 +_cell_length_c 5.84983000 +_cell_angle_alpha 113.03293000 +_cell_angle_beta 116.63188000 +_cell_angle_gamma 73.68177000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.82081123 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78148134 0.32255617 0.34341864 1 + C C1 1 0.83809205 0.36732812 0.96459300 1 + C C2 1 0.47649613 1.00681000 0.22537212 1 + C C3 1 0.68855274 0.58789445 0.57567841 1 + C C4 1 0.13877847 0.05570236 0.96558080 1 + C C5 1 0.80467752 0.61840527 0.22570521 1 + C C6 1 0.51624221 0.43709860 0.71039444 1 + C C7 1 0.12038888 0.76669185 0.71403943 1 + C C8 1 0.21823688 0.80376720 0.48304921 1 + C C9 1 0.25883398 0.13581570 0.44647314 1 +",-154.089073 +6181,C-13897-9657-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47365000 +_cell_length_b 4.47179000 +_cell_length_c 4.24931000 +_cell_angle_alpha 68.60103000 +_cell_angle_beta 89.99246000 +_cell_angle_gamma 56.38099000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.18683682 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.84312298 0.82679841 0.82258259 1 + C C1 1 1.00019436 0.67013038 0.54474780 1 + C C2 1 0.40796489 0.26180934 0.54467129 1 + C C3 1 0.88822203 0.28144752 0.32180905 1 + C C4 1 0.29681830 0.87321548 0.32175185 1 + C C5 1 0.45396904 0.71592467 0.04410243 1 +",-154.29952633333332 +9352,C-72710-1910-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43025000 +_cell_length_b 3.09450000 +_cell_length_c 7.55090000 +_cell_angle_alpha 116.85167000 +_cell_angle_beta 104.09855000 +_cell_angle_gamma 107.10380000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.44885890 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58314974 0.15952067 0.02018091 1 + C C1 1 0.25081550 1.05100594 0.46441798 1 + C C2 1 0.25059273 0.38344518 0.13125482 1 + C C3 1 0.25027703 0.71557499 0.79812025 1 + C C4 1 0.58358296 0.82796422 0.35320116 1 + C C5 1 0.58314864 0.49295461 0.68683698 1 +",-154.45235716666667 +4529,C-92118-6527-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48520000 +_cell_length_b 4.59798000 +_cell_length_c 6.02352000 +_cell_angle_alpha 64.54899000 +_cell_angle_beta 65.62035000 +_cell_angle_gamma 74.30260000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.24406642 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83139550 -0.02933515 0.29177336 1 + C C1 1 1.18486769 0.53510563 0.65619241 1 + C C2 1 0.27076658 0.51801557 0.07968389 1 + C C3 1 0.20676382 -0.12876172 0.46630616 1 + C C4 1 0.70510049 0.35362566 0.22736891 1 + C C5 1 0.12156894 0.88929620 0.04306275 1 + C C6 1 -0.31233200 0.05354502 0.89509890 1 + C C7 1 0.55880356 0.43668069 0.83074439 1 + C C8 1 0.44508259 0.30437103 0.51248130 1 + C C9 1 0.94840274 0.10209146 0.61027442 1 +",-154.386349 +6452,C-40134-7379-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.55198000 +_cell_length_b 2.46020000 +_cell_length_c 6.29053000 +_cell_angle_alpha 78.77940000 +_cell_angle_beta 77.26930000 +_cell_angle_gamma 90.06346000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 37.74711650 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09878564 0.40058962 0.31469462 1 + C C1 1 0.69150078 0.48025328 0.15415179 1 + C C2 1 0.03075635 -0.16455467 0.44597560 1 + C C3 1 0.91912568 0.72030284 0.67556182 1 + C C4 1 -0.24163167 0.04651551 0.02283873 1 + C C5 1 0.86329982 0.16134512 0.79336015 1 +",-154.18608883333334 +2469,C-41278-5784-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47502000 +_cell_length_b 4.24789000 +_cell_length_c 3.72186000 +_cell_angle_alpha 115.96468000 +_cell_angle_beta 90.00156000 +_cell_angle_gamma 90.00108000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.18055352 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35657615 0.33046117 0.60532409 1 + C C1 1 0.35694386 0.60857799 0.44895659 1 + C C2 1 0.85657462 -0.16868571 0.06020973 1 + C C3 1 0.85673857 0.83141195 0.65156567 1 + C C4 1 0.85664857 0.10915219 0.49460711 1 + C C5 1 0.35673243 0.60818380 1.04011052 1 +",-154.28741183333332 +6704,C-141055-6281-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.79823000 +_cell_length_b 4.19879000 +_cell_length_c 4.19948000 +_cell_angle_alpha 119.99301000 +_cell_angle_beta 90.55911000 +_cell_angle_gamma 93.52899000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.60515636 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24215636 0.60249771 0.76014843 1 + C C1 1 0.24200310 0.26915819 1.09347499 1 + C C2 1 0.24212737 -0.06415960 0.42682090 1 + C C3 1 0.24221493 0.60245002 0.42671985 1 + C C4 1 0.24209067 0.93576780 0.09337395 1 + C C5 1 0.24206168 0.26911049 0.76004641 1 +",-154.34133366666666 +1324,C-136235-2385-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.24710000 +_cell_length_b 3.22358000 +_cell_length_c 4.82064000 +_cell_angle_alpha 100.25304000 +_cell_angle_beta 104.64771000 +_cell_angle_gamma 111.15252000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.45553786 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56905707 -0.17025179 0.78065389 1 + C C1 1 0.62715832 0.88681141 0.27943560 1 + C C2 1 0.22223974 0.48110973 0.08561547 1 + C C3 1 0.84027867 1.09820585 0.08541350 1 + C C4 1 0.18619470 0.44676013 0.78010205 1 + C C5 1 0.78165231 0.04096837 0.58652329 1 +",-154.13585816666668 +4484,C-152585-9341-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.41314000 +_cell_length_b 3.57765000 +_cell_length_c 8.83417000 +_cell_angle_alpha 98.22926000 +_cell_angle_beta 105.80866000 +_cell_angle_gamma 70.22931000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 68.94867922 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.17450239 -0.04433730 0.05889617 1 + C C1 1 0.63937988 0.16958779 0.13183652 1 + C C2 1 0.52586473 -0.23679139 0.81440235 1 + C C3 1 -0.07916017 0.50716822 0.57953850 1 + C C4 1 0.44656581 0.59567124 0.15044979 1 + C C5 1 -0.11811134 1.04550636 0.31203783 1 + C C6 1 0.45680966 0.58754914 0.65661271 1 + C C7 1 1.05606580 0.85061559 0.88945278 1 + C C8 1 -0.20589956 0.41946164 0.41037277 1 + C C9 1 0.52371521 0.76772171 0.31332830 1 +",-154.094255 +3270,C-126165-3752-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48755000 +_cell_length_b 4.30473000 +_cell_length_c 4.30419000 +_cell_angle_alpha 48.19748000 +_cell_angle_beta 73.20760000 +_cell_angle_gamma 73.21980000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.59298725 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59206168 0.52208542 0.68301947 1 + C C1 1 0.92539501 0.18875209 0.34968614 1 + C C2 1 0.09212119 0.77197106 0.43313383 1 + C C3 1 0.25872835 0.85541876 0.01635280 1 + C C4 1 0.75878785 0.10530439 0.76646717 1 + C C5 1 0.42545452 0.43863773 0.09980050 1 +",-154.542463 +8898,C-90829-2589-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47335000 +_cell_length_b 4.27984000 +_cell_length_c 5.94086000 +_cell_angle_alpha 43.87145000 +_cell_angle_beta 90.00128000 +_cell_angle_gamma 90.00259000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.58353175 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18508623 0.88727429 0.49098202 1 + C C1 1 0.68508623 0.38727429 0.49098202 1 + C C2 1 0.18511399 1.09477212 0.61675560 1 + C C3 1 0.68508434 0.76138398 0.11678197 1 + C C4 1 0.68511399 0.59477212 0.61675560 1 + C C5 1 0.18508434 0.26138398 0.11678197 1 + C C6 1 0.68508969 0.22083126 0.99097620 1 + C C7 1 0.18508969 0.72083126 -0.00902380 1 +",-154.51904125 +5912,C-172919-5077-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48206000 +_cell_length_b 3.68929000 +_cell_length_c 4.89714000 +_cell_angle_alpha 66.96472000 +_cell_angle_beta 59.53112000 +_cell_angle_gamma 70.33322000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.02527391 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.06151546 0.11224747 0.32002171 1 + C C1 1 0.10159548 1.02543920 0.82402649 1 + C C2 1 0.35300783 0.26859393 0.45083405 1 + C C3 1 0.39163941 0.18257957 0.95493592 1 + C C4 1 0.07757524 0.66657897 0.52651145 1 + C C5 1 0.37541528 0.62789146 0.74846888 1 +",-154.31305416666666 +6213,C-53836-3159-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47238000 +_cell_length_b 3.23404000 +_cell_length_c 5.92457000 +_cell_angle_alpha 60.38159000 +_cell_angle_beta 77.96362000 +_cell_angle_gamma 67.50853000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 38.03817578 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.11352314 0.66080212 0.56140890 1 + C C1 1 0.61231851 0.81667169 0.40813662 1 + C C2 1 0.13367787 0.36058997 0.81550739 1 + C C3 1 0.80380356 0.65171791 0.18662638 1 + C C4 1 0.44269520 0.37115804 0.19033789 1 + C C5 1 0.63415143 0.20607088 -0.03120508 1 +",-154.2275235 +3434,C-170900-9651-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53377000 +_cell_length_b 3.76743000 +_cell_length_c 5.05225000 +_cell_angle_alpha 89.83436000 +_cell_angle_beta 90.16697000 +_cell_angle_gamma 90.02002000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.22736454 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24468046 0.56893216 0.50120730 1 + C C1 1 0.74671469 0.46198199 0.66124846 1 + C C2 1 0.74215608 0.26358777 0.12362599 1 + C C3 1 0.74482082 0.58654391 0.93836822 1 + C C4 1 0.24440653 0.96688448 0.50222428 1 + C C5 1 0.74640661 0.07321546 0.66190070 1 + C C6 1 0.24262608 0.26498366 0.29369873 1 + C C7 1 0.74442004 0.94288266 0.93864982 1 +",-154.1285925 +6719,C-177276-5156-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45362000 +_cell_length_b 5.10131000 +_cell_length_c 4.16413000 +_cell_angle_alpha 105.58784000 +_cell_angle_beta 89.98620000 +_cell_angle_gamma 104.00379000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.59478377 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17869338 0.45514387 0.76435669 1 + C C1 1 0.61329754 0.32451000 0.22725768 1 + C C2 1 1.14135621 0.38195595 0.43048683 1 + C C3 1 0.40609913 -0.07139531 0.67715977 1 + C C4 1 0.70716959 0.51278827 0.96756166 1 + C C5 1 0.44102791 0.98565443 1.04241964 1 + C C6 1 0.87355654 0.85167806 0.15021797 1 + C C7 1 -0.10332458 -0.09188465 0.51579597 1 +",-154.16843125 +8527,C-76014-6220-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48310000 +_cell_length_b 6.80843000 +_cell_length_c 6.86855000 +_cell_angle_alpha 118.05787000 +_cell_angle_beta 94.76989000 +_cell_angle_gamma 107.79772000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 93.94280121 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27287119 0.67645396 0.21391504 1 + C C1 1 0.63089458 0.52366579 1.15757898 1 + C C2 1 0.05955170 0.44455158 0.67521850 1 + C C3 1 0.54727221 0.12103078 -0.02246164 1 + C C4 1 0.49138653 0.41438297 0.31573233 1 + C C5 1 0.35718474 0.76854131 0.58472500 1 + C C6 1 -0.56315694 0.30234727 0.68567502 1 + C C7 1 0.24892802 0.70073329 0.86731058 1 + C C8 1 0.36832250 0.86884749 0.80421016 1 + C C9 1 0.14790898 0.15830076 0.13474235 1 + C C10 1 0.49924525 0.88935723 0.45983960 1 + C C11 1 1.02336544 0.98437813 0.21579902 1 + C C12 1 0.13384541 1.03827951 0.47295565 1 + C C13 1 0.52054899 0.30724033 0.91519649 1 + C C14 1 0.36499834 0.82147811 0.11125326 1 + C C15 1 1.09799906 0.49648061 0.46810757 1 +",-154.08443875 +9137,C-130530-3416-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49038000 +_cell_length_b 3.59333000 +_cell_length_c 4.35266000 +_cell_angle_alpha 95.70329000 +_cell_angle_beta 73.38735000 +_cell_angle_gamma 110.32623000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00083485 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87920076 0.56534866 0.42383646 1 + C C1 1 1.16788284 0.93502934 0.21794952 1 + C C2 1 0.06124571 0.30587185 0.80008036 1 + C C3 1 0.24923005 0.30570074 0.42392299 1 + C C4 1 0.77448098 0.93531180 1.00559526 1 + C C5 1 0.69230697 0.56576851 0.79965271 1 +",-154.19507000000002 +4113,C-13655-7913-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48738000 +_cell_length_b 3.51526000 +_cell_length_c 4.97388000 +_cell_angle_alpha 90.00253000 +_cell_angle_beta 89.99241000 +_cell_angle_gamma 90.00311000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.49054888 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35185204 0.63751553 1.05319996 1 + C C1 1 0.35186353 0.63754420 0.55311052 1 + C C2 1 0.35185035 0.88748389 0.30320061 1 + C C3 1 0.85180964 0.38744125 0.05320011 1 + C C4 1 0.85188669 0.13747870 0.30321091 1 + C C5 1 0.85190424 0.13758683 0.80311103 1 + C C6 1 0.35186184 0.88751256 0.80311117 1 + C C7 1 -0.14817281 0.38754939 0.55310023 1 +",-154.54544 +183,C-34643-7107-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.03142000 +_cell_length_b 4.20089000 +_cell_length_c 6.42224000 +_cell_angle_alpha 130.91369000 +_cell_angle_beta 111.27823000 +_cell_angle_gamma 80.35911000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.30457838 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57394011 0.77357268 0.53760149 1 + C C1 1 0.57394011 0.27357268 0.03760149 1 + C C2 1 0.57228856 0.35679137 0.28722711 1 + C C3 1 0.57394011 1.02357268 0.28760149 1 + C C4 1 0.57394011 0.52357268 0.78760149 1 + C C5 1 0.57228856 0.60679137 0.03722711 1 + C C6 1 0.57228856 0.85679137 0.78722711 1 + C C7 1 0.57228856 1.10679137 0.53722711 1 +",-154.4391475 +169,C-142789-7601-61,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47510000 +_cell_length_b 4.21090000 +_cell_length_c 6.93151000 +_cell_angle_alpha 96.22356000 +_cell_angle_beta 79.70200000 +_cell_angle_gamma 89.98990000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 70.64618562 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.25266139 0.16953681 0.17314665 1 + C C1 1 1.00573628 0.90627934 0.66696836 1 + C C2 1 0.76749249 0.65200273 0.14458770 1 + C C3 1 0.86782253 0.47417482 0.94570628 1 + C C4 1 0.22772980 0.83079367 0.22167158 1 + C C5 1 0.36641638 0.25628770 -0.05166070 1 + C C6 1 0.47459059 0.09392495 0.72788190 1 + C C7 1 0.96705328 0.58148624 0.74427992 1 + C C8 1 0.61648869 0.52619421 0.44888172 1 + C C9 1 0.71385878 0.34833468 0.25014501 1 + C C10 1 0.11746283 0.74415388 0.44638371 1 + C C11 1 0.51535417 0.41836278 0.64985187 1 +",-154.26590916666666 +6217,C-136251-4147-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.20983000 +_cell_length_b 4.06424000 +_cell_length_c 6.41224000 +_cell_angle_alpha 67.45020000 +_cell_angle_beta 70.86594000 +_cell_angle_gamma 46.76177000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 73.46962621 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48229076 0.77346812 0.96146304 1 + C C1 1 0.68150837 0.77457572 0.56145694 1 + C C2 1 0.21694611 -0.22856456 0.16201076 1 + C C3 1 0.08184700 0.77402165 0.76164147 1 + C C4 1 0.81660775 0.77237622 0.96162522 1 + C C5 1 0.88263731 0.77256309 0.16192520 1 + C C6 1 0.41608151 0.77291334 0.76178756 1 + C C7 1 0.28221936 0.77375260 0.36146963 1 + C C8 1 0.61636170 0.77266287 0.36166181 1 + C C9 1 1.01588154 -0.22656974 0.56154138 1 +",-154.44814100000002 +7059,C-136214-3679-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49751000 +_cell_length_b 4.44394000 +_cell_length_c 7.74808000 +_cell_angle_alpha 93.24925000 +_cell_angle_beta 90.02508000 +_cell_angle_gamma 106.28981000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 82.39737926 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.10479888 0.29535866 0.79215550 1 + C C1 1 -0.09537396 0.90197962 0.29200165 1 + C C2 1 0.79468339 0.68251629 0.12254585 1 + C C3 1 0.36412304 0.81880795 0.39889577 1 + C C4 1 0.64497060 0.38101239 0.54046725 1 + C C5 1 0.46558133 1.02356472 0.56347905 1 + C C6 1 -0.04466143 1.00139676 0.67650259 1 + C C7 1 0.18918159 0.46765826 0.43975609 1 + C C8 1 0.89421419 0.88616500 0.97314323 1 + C C9 1 0.08678101 0.26255376 0.27585980 1 + C C10 1 0.84192407 0.77205923 0.80401889 1 + C C11 1 0.05923712 0.21353850 0.97338076 1 + C C12 1 0.17988750 0.44900198 0.12003033 1 + C C13 1 0.68806326 0.46005539 0.73608502 1 +",-154.18339 +7250,C-40114-7976-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46335000 +_cell_length_b 3.39725000 +_cell_length_c 5.29496000 +_cell_angle_alpha 94.29755000 +_cell_angle_beta 89.99306000 +_cell_angle_gamma 111.27345000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.15850590 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85138854 0.06602822 0.73011751 1 + C C1 1 0.47480900 0.32077794 0.13202571 1 + C C2 1 0.70377539 0.77583301 0.20202040 1 + C C3 1 0.88050199 1.13099507 1.00614984 1 + C C4 1 0.29929005 -0.03326620 0.32779045 1 + C C5 1 0.33533994 0.03421596 0.60385679 1 +",-154.16389166666667 +9040,C-134173-4385-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43110000 +_cell_length_b 4.20122000 +_cell_length_c 5.89099000 +_cell_angle_alpha 86.70668000 +_cell_angle_beta 71.32792000 +_cell_angle_gamma 89.75238000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.90083339 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29216100 0.39599030 0.82370461 1 + C C1 1 -0.20780055 0.89599108 0.82367560 1 + C C2 1 0.95098671 0.38430852 0.32221922 1 + C C3 1 0.44997483 0.21699735 0.32274915 1 + C C4 1 0.45094825 0.88430774 0.32224823 1 + C C5 1 0.94997518 0.71698533 0.32271753 1 + C C6 1 0.29317253 0.06331349 0.82320630 1 + C C7 1 0.79317288 0.56330147 0.82317468 1 +",-154.43426875 +9903,C-53830-4868-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50588000 +_cell_length_b 5.56688000 +_cell_length_c 4.67893000 +_cell_angle_alpha 95.67497000 +_cell_angle_beta 89.97395000 +_cell_angle_gamma 63.38463000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.99475955 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17478376 -0.01524912 0.11026714 1 + C C1 1 0.45562606 0.70334781 0.93884159 1 + C C2 1 0.63262848 1.02702787 0.29207576 1 + C C3 1 0.35859266 0.30212232 0.46006858 1 + C C4 1 0.37672575 0.28305353 0.78226354 1 + C C5 1 1.03720657 0.12134242 0.83556972 1 + C C6 1 1.13266166 0.52320909 0.31411332 1 + C C7 1 0.31753849 0.83942988 0.66376915 1 + C C8 1 0.85969634 0.79742138 0.48219820 1 + C C9 1 0.11709323 0.54119732 0.99115628 1 +",-154.239172 +6550,C-41284-7510-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.58986000 +_cell_length_b 4.69109000 +_cell_length_c 4.43564000 +_cell_angle_alpha 57.54825000 +_cell_angle_beta 73.25136000 +_cell_angle_gamma 70.52037000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.86233967 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.04229760 0.58307795 0.20604427 1 + C C1 1 0.47610189 1.04146046 0.48039568 1 + C C2 1 0.29058881 0.85142675 0.11422670 1 + C C3 1 0.45557540 0.37037203 0.12580121 1 + C C4 1 0.25875636 0.80742723 0.49213819 1 + C C5 1 0.84318809 0.77344914 0.63938601 1 + C C6 1 0.90223052 0.44831004 0.60069384 1 + C C7 1 0.26822892 0.18063822 0.75992272 1 + C C8 1 0.48552928 0.41499875 0.74790296 1 + C C9 1 0.70235823 0.63911602 0.03404152 1 +",-154.154773 +2586,C-130499-1826-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.49838000 +_cell_length_b 2.44820000 +_cell_length_c 9.38444000 +_cell_angle_alpha 105.07142000 +_cell_angle_beta 127.09037000 +_cell_angle_gamma 69.55736000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.94509427 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33264742 0.34782078 0.53881175 1 + C C1 1 0.24138476 0.83582426 0.98256782 1 + C C2 1 0.58165337 0.25241452 0.06903729 1 + C C3 1 0.90171458 0.28693267 0.26347421 1 + C C4 1 0.51238933 0.87286812 0.65412664 1 + C C5 1 0.78531851 0.04474337 0.96347781 1 + C C6 1 0.07627423 0.71630363 0.78089103 1 + C C7 1 0.33967363 0.08209980 0.77762148 1 + C C8 1 0.75060021 0.49169360 0.39341049 1 + C C9 1 0.45992585 0.13607865 0.39315328 1 +",-154.081749 +8908,C-127234-5571-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.35369000 +_cell_length_b 5.50489000 +_cell_length_c 6.67325000 +_cell_angle_alpha 88.32629000 +_cell_angle_beta 111.63143000 +_cell_angle_gamma 89.80875000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 114.46105600 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85225003 0.05703331 0.80373455 1 + C C1 1 0.23842527 1.01175988 0.26893286 1 + C C2 1 0.46697413 0.60991345 0.57055044 1 + C C3 1 0.64261538 0.06222967 0.96874953 1 + C C4 1 0.50059395 0.80918385 0.00368847 1 + C C5 1 0.44624299 0.56861872 0.33727483 1 + C C6 1 0.68163023 0.57247534 0.96453545 1 + C C7 1 0.50269451 0.80215470 0.23189783 1 + C C8 1 0.51447941 0.12388501 0.60477944 1 + C C9 1 0.63841560 0.13142298 0.41218262 1 + C C10 1 1.04289447 0.19256985 0.10404845 1 + C C11 1 0.80427657 0.38065948 0.37641380 1 + C C12 1 0.92256808 -0.06645918 0.38057968 1 + C C13 1 0.23657006 -0.14333678 0.59449348 1 + C C14 1 0.24070584 0.42972309 0.82109831 1 + C C15 1 0.09045828 0.83212710 0.79426284 1 + C C16 1 0.22992576 0.20326218 0.92760149 1 + C C17 1 0.98479253 0.43220698 0.19092022 1 + C C18 1 -0.12904216 0.60255853 0.78471256 1 + C C19 1 0.23790495 0.38048904 0.59573585 1 +",-154.0759085 +1053,C-142751-9264-65,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48453000 +_cell_length_b 3.82251000 +_cell_length_c 5.22690000 +_cell_angle_alpha 98.79853000 +_cell_angle_beta 89.96502000 +_cell_angle_gamma 108.93844000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.33703295 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.15291781 0.99955099 0.68281083 1 + C C1 1 0.36771180 0.42756199 0.73947818 1 + C C2 1 0.40566301 0.50251851 0.46035205 1 + C C3 1 0.64451236 -0.01982707 0.23843687 1 + C C4 1 0.03445552 0.75816596 0.13213612 1 + C C5 1 0.97807790 0.64997998 0.84532859 1 + C C6 1 0.86015578 0.40882505 0.29525356 1 + C C7 1 0.60768502 0.90613168 0.51777060 1 +",-154.22292125 +6321,C-13651-5621-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43205000 +_cell_length_b 6.16606000 +_cell_length_c 4.09916000 +_cell_angle_alpha 69.90829000 +_cell_angle_beta 88.03215000 +_cell_angle_gamma 87.35881000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.65820980 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34026915 0.66985500 0.37872369 1 + C C1 1 0.84034368 0.41910661 -0.12170521 1 + C C2 1 0.84042856 0.58623919 0.54638977 1 + C C3 1 0.34030459 0.83687852 0.04665733 1 + C C4 1 0.84074101 1.08601927 0.54620999 1 + C C5 1 0.84024924 -0.08090680 0.87831301 1 + C C6 1 0.34047765 0.33667735 0.04645682 1 + C C7 1 0.34062421 1.16952788 0.37843290 1 +",-154.45967125 +1142,C-41276-8743-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.84494000 +_cell_length_b 3.59765000 +_cell_length_c 3.62100000 +_cell_angle_alpha 100.54569000 +_cell_angle_beta 107.19156000 +_cell_angle_gamma 99.28477000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 45.78794060 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.01410760 0.03858665 0.17962472 1 + C C1 1 1.01311942 0.03749252 0.55995351 1 + C C2 1 0.31754695 0.34646918 0.21247065 1 + C C3 1 0.51337265 0.53834919 0.61984133 1 + C C4 1 0.81828190 0.84670664 0.77225404 1 + C C5 1 0.31853512 0.34756331 0.83214186 1 +",-154.145334 +8120,C-136247-3248-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43132000 +_cell_length_b 3.94554000 +_cell_length_c 4.68605000 +_cell_angle_alpha 95.84200000 +_cell_angle_beta 105.65096000 +_cell_angle_gamma 90.40085000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.03328388 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18600287 0.15570070 0.63187437 1 + C C1 1 0.51855793 0.48633481 0.29675936 1 + C C2 1 0.63096258 0.26819234 0.52126346 1 + C C3 1 0.85239798 0.82077554 0.96410135 1 + C C4 1 -0.03629494 0.59919966 0.18644705 1 + C C5 1 0.29724678 -0.06712895 0.85342391 1 +",-154.458703 +4864,C-56520-4842-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43147000 +_cell_length_b 4.46222000 +_cell_length_c 6.02154000 +_cell_angle_alpha 68.44958000 +_cell_angle_beta 92.34417000 +_cell_angle_gamma 75.90192000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.31615845 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79713313 0.60169685 0.61446565 1 + C C1 1 0.54707916 0.10181022 0.86436676 1 + C C2 1 0.04709765 0.10166001 0.36408870 1 + C C3 1 0.63047027 0.93456848 0.44810309 1 + C C4 1 0.88044433 0.43468534 0.19799159 1 + C C5 1 0.29713290 0.60175801 0.11454694 1 + C C6 1 0.38043293 0.43470466 0.69805446 1 + C C7 1 0.13044574 0.93471603 -0.05165558 1 +",-154.46211875 +4133,C-145389-5770-57,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.11456000 +_cell_length_b 3.39814000 +_cell_length_c 3.39847000 +_cell_angle_alpha 86.12470000 +_cell_angle_beta 101.47499000 +_cell_angle_gamma 78.52075000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.35057528 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22118825 0.88898969 0.71081546 1 + C C1 1 0.22147792 0.40851413 0.23102963 1 + C C2 1 0.45638368 0.59865360 0.03874967 1 + C C3 1 0.66692209 0.21543212 0.90406254 1 + C C4 1 0.66944638 0.85983332 0.25917322 1 + C C5 1 1.01179810 0.27091509 0.84887819 1 + C C6 1 0.45661266 0.08027929 0.52081137 1 + C C7 1 1.00778421 0.62926447 0.49017262 1 +",-154.32800375 +7475,C-141039-9365-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.48911000 +_cell_length_b 5.85625000 +_cell_length_c 3.45166000 +_cell_angle_alpha 96.76462000 +_cell_angle_beta 91.89887000 +_cell_angle_gamma 117.14554000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 62.02063112 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.54543523 0.67351141 0.54249172 1 + C C1 1 0.50751381 0.07140175 0.30121508 1 + C C2 1 -0.03040655 0.22772677 0.17752889 1 + C C3 1 -0.10407519 0.79204310 0.82902237 1 + C C4 1 0.37778140 0.79232220 0.31265245 1 + C C5 1 0.18721477 0.07119398 0.98024181 1 + C C6 1 1.03415630 0.64596251 0.02813769 1 + C C7 1 0.92560939 0.38127795 0.87161008 1 + C C8 1 0.25414538 0.39009643 0.55280670 1 + C C9 1 0.46882335 0.22946929 0.67566220 1 +",-154.260571 +3174,C-157724-4895-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48093000 +_cell_length_b 3.68899000 +_cell_length_c 4.21754000 +_cell_angle_alpha 75.26980000 +_cell_angle_beta 89.90877000 +_cell_angle_gamma 70.37890000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01412639 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69123429 0.11214154 0.67907477 1 + C C1 1 0.43076478 0.62920546 0.10723224 1 + C C2 1 0.11303769 0.26843799 0.81041458 1 + C C3 1 0.91199208 0.66703274 0.88524919 1 + C C4 1 0.22973993 0.02726990 0.18265280 1 + C C5 1 0.65107994 0.18460556 0.31356972 1 +",-154.31047366666667 +7902,C-73657-5503-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48947000 +_cell_length_b 5.19399000 +_cell_length_c 5.97010000 +_cell_angle_alpha 78.28075000 +_cell_angle_beta 65.32324000 +_cell_angle_gamma 89.99785000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.37083640 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46202953 0.60486586 0.80907305 1 + C C1 1 0.78937591 1.00282732 0.48266964 1 + C C2 1 0.56523412 0.42330671 0.20617730 1 + C C3 1 0.12726712 0.32127365 0.64403934 1 + C C4 1 0.27165681 0.09351854 1.00197298 1 + C C5 1 0.83780042 -0.05281924 -0.06450947 1 + C C6 1 0.77622759 0.70643295 0.49853899 1 + C C7 1 0.81936538 0.65159922 -0.04853459 1 + C C8 1 0.04376225 0.22901338 0.22836996 1 + C C9 1 0.14660576 0.05022493 0.62495053 1 + C C10 1 0.48053567 0.33359751 0.79037468 1 + C C11 1 0.34347583 0.56062328 0.43171240 1 +",-154.18108416666666 +1559,C-73621-2756-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43117000 +_cell_length_b 4.02019000 +_cell_length_c 6.72959000 +_cell_angle_alpha 107.89057000 +_cell_angle_beta 112.26937000 +_cell_angle_gamma 89.22281000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.52790353 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.54786896 0.54745443 0.67096594 1 + C C1 1 0.46550592 0.37943922 1.08852231 1 + C C2 1 0.04786896 0.54745443 0.17096594 1 + C C3 1 0.21550592 0.87943922 0.33852231 1 + C C4 1 0.71550592 0.87943922 0.83852231 1 + C C5 1 0.29786896 0.04745443 0.92096594 1 + C C6 1 0.79786896 0.04745443 0.42096594 1 + C C7 1 -0.03449408 0.37943922 0.58852231 1 +",-154.46688125 +6774,C-184062-776-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48075000 +_cell_length_b 3.68593000 +_cell_length_c 4.20831000 +_cell_angle_alpha 104.34641000 +_cell_angle_beta 89.97031000 +_cell_angle_gamma 70.37089000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.96555449 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.16174488 0.53301309 0.63846404 1 + C C1 1 0.70435217 0.45095532 0.13547680 1 + C C2 1 0.48030324 0.89544591 0.34145945 1 + C C3 1 0.96177119 0.93225994 0.56497771 1 + C C4 1 0.28240089 0.29449239 0.26757052 1 + C C5 1 0.73962994 0.37638356 0.77031338 1 +",-154.3036455 +8199,C-193960-2739-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47564000 +_cell_length_b 4.24875000 +_cell_length_c 4.24803000 +_cell_angle_alpha 51.94175000 +_cell_angle_beta 89.99309000 +_cell_angle_gamma 89.99554000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.18220576 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.05107933 0.53122488 0.40499178 1 + C C1 1 1.05116300 0.37416896 0.83999741 1 + C C2 1 0.55109305 0.48492298 0.95054612 1 + C C3 1 1.05103394 0.93936110 -0.00317830 1 + C C4 1 0.55121921 0.32810446 0.38537632 1 + C C5 1 0.55120626 0.91989342 0.79348647 1 +",-154.29087833333332 +2145,C-134213-109-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43876000 +_cell_length_b 4.68727000 +_cell_length_c 4.69112000 +_cell_angle_alpha 112.78290000 +_cell_angle_beta 74.85116000 +_cell_angle_gamma 105.11055000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.95026522 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.04976449 0.38159480 0.63161056 1 + C C1 1 0.13887456 0.49963715 0.37048551 1 + C C2 1 0.63439441 1.06673638 -0.05482310 1 + C C3 1 0.29198805 -0.13991574 0.42504988 1 + C C4 1 0.89356840 0.59388344 0.95550915 1 + C C5 1 0.79167341 0.03737757 0.60221347 1 + C C6 1 0.69236109 0.39096986 0.15710010 1 + C C7 1 0.44608337 0.80699414 1.06475673 1 +",-154.16575625 +1598,C-141031-4766-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51329000 +_cell_length_b 4.18541000 +_cell_length_c 4.18729000 +_cell_angle_alpha 121.18916000 +_cell_angle_beta 72.49256000 +_cell_angle_gamma 107.43099000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.37252054 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20223154 0.73538377 0.62881615 1 + C C1 1 0.20247510 0.36724839 0.26023709 1 + C C2 1 1.01000842 0.02269510 0.30390068 1 + C C3 1 0.81316391 -0.02144140 0.64825454 1 + C C4 1 1.00949893 0.69168011 0.97303498 1 + C C5 1 0.81329580 0.34734014 0.01705397 1 +",-154.23239433333333 +4390,C-172953-2094-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.54737000 +_cell_length_b 3.55648000 +_cell_length_c 5.74124000 +_cell_angle_alpha 99.07265000 +_cell_angle_beta 89.43831000 +_cell_angle_gamma 135.84393000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.37430380 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75863926 0.57385498 0.16620080 1 + C C1 1 0.91030436 0.23201479 0.48178601 1 + C C2 1 0.33358235 0.15107846 0.32055222 1 + C C3 1 0.60977902 0.92249160 0.86196821 1 + C C4 1 0.18203321 0.49369974 0.00522972 1 + C C5 1 0.48117600 0.80289293 0.62426224 1 +",-154.28278366666666 +3276,C-170904-2880-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48762000 +_cell_length_b 4.30393000 +_cell_length_c 6.57859000 +_cell_angle_alpha 77.38650000 +_cell_angle_beta 79.09577000 +_cell_angle_gamma 73.19825000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 65.19818495 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75882368 0.34155211 0.72782960 1 + C C1 1 0.92522330 0.71678183 1.01887686 1 + C C2 1 0.75807593 0.84168965 0.22785360 1 + C C3 1 0.25803431 0.71675098 0.35278681 1 + C C4 1 0.42532860 0.84174595 0.89392757 1 + C C5 1 0.42506863 0.34198743 0.39393983 1 + C C6 1 1.09172230 0.84184644 0.56072833 1 + C C7 1 0.59191854 0.71673932 0.68562548 1 + C C8 1 0.09191999 0.34173094 1.06070762 1 + C C9 1 0.25886484 0.21650414 0.85275107 1 + C C10 1 0.92517963 0.21691845 0.51886957 1 + C C11 1 0.59180374 0.21683225 0.18563928 1 +",-154.543545 +2324,C-73655-1582-59,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.25852000 +_cell_length_b 4.85391000 +_cell_length_c 4.85721000 +_cell_angle_alpha 60.07230000 +_cell_angle_beta 97.70516000 +_cell_angle_gamma 70.14192000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.11705081 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29875581 0.78110063 0.90372478 1 + C C1 1 0.29882220 0.78106981 0.40374412 1 + C C2 1 0.30026406 0.11375931 0.23751155 1 + C C3 1 1.29873892 0.28110050 0.40372239 1 + C C4 1 0.30019768 0.11379013 0.73749221 1 + C C5 1 1.30027126 0.61375767 0.23750818 1 + C C6 1 0.30028096 0.61375944 0.73751394 1 + C C7 1 0.29874862 0.28110227 0.90372815 1 +",-154.452355 +4443,C-107760-8155-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49331000 +_cell_length_b 4.24757000 +_cell_length_c 7.18132000 +_cell_angle_alpha 104.65946000 +_cell_angle_beta 90.02952000 +_cell_angle_gamma 72.97184000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 70.12945547 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63094327 0.57063333 0.77192668 1 + C C1 1 0.57054193 0.68554363 0.58922543 1 + C C2 1 1.34750021 0.14152151 0.08768208 1 + C C3 1 -0.04187107 0.91181789 0.59567464 1 + C C4 1 0.95996263 0.91496914 0.08111606 1 + C C5 1 0.71599515 0.39431035 0.40140550 1 + C C6 1 1.28791821 0.25583855 0.90425086 1 + C C7 1 0.89098631 1.04224762 0.42303702 1 + C C8 1 0.10038616 0.63449222 0.89819547 1 + C C9 1 -0.18160531 0.19237899 0.77850584 1 + C C10 1 0.20137454 0.43279659 0.27512486 1 + C C11 1 0.02570839 0.78513149 0.25434484 1 +",-154.19602333333333 +5759,C-107764-2694-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43054000 +_cell_length_b 4.27635000 +_cell_length_c 6.16303000 +_cell_angle_alpha 109.23409000 +_cell_angle_beta 100.00403000 +_cell_angle_gamma 99.06392000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.95174908 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.37140364 0.22931937 0.42546577 1 + C C1 1 0.03830812 0.56183321 1.09222319 1 + C C2 1 0.78873733 0.06183939 0.34289010 1 + C C3 1 0.53823284 0.56194390 0.59196001 1 + C C4 1 1.12182563 0.72909688 0.67649592 1 + C C5 1 0.87145706 0.22911475 0.92585321 1 + C C6 1 0.28877568 1.06164171 0.84317297 1 + C C7 1 0.62185600 0.72907128 0.17659683 1 +",-154.44907875 +361,C-152571-7702-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.47125000 +_cell_length_b 3.53775000 +_cell_length_c 4.28772000 +_cell_angle_alpha 88.66901000 +_cell_angle_beta 116.37234000 +_cell_angle_gamma 107.19691000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.58372711 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.07970606 0.67483467 0.57407072 1 + C C1 1 -0.14104472 0.90043067 0.32215997 1 + C C2 1 0.72416071 0.71644666 0.92947584 1 + C C3 1 0.24982526 0.47410816 0.18538007 1 + C C4 1 0.12571164 0.32276415 0.45154001 1 + C C5 1 0.50353562 0.94209722 0.67750117 1 + C C6 1 0.53332900 0.89701895 0.34625385 1 + C C7 1 0.33312801 0.14183294 0.06617665 1 + C C8 1 0.45740002 0.29392332 0.80020208 1 + C C9 1 1.04978891 0.71958565 0.90536954 1 +",-154.16128 +8239,C-13935-8914-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.32627000 +_cell_length_b 3.31764000 +_cell_length_c 7.24980000 +_cell_angle_alpha 102.26808000 +_cell_angle_beta 54.22755000 +_cell_angle_gamma 101.01206000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 63.20313819 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25383350 0.43354564 0.48899290 1 + C C1 1 0.44384264 -0.02313925 0.71477004 1 + C C2 1 0.77324828 0.32811577 0.07723167 1 + C C3 1 -0.09213981 0.10259828 0.85160412 1 + C C4 1 0.80652075 0.34012703 0.71478691 1 + C C5 1 0.54474182 0.73957441 0.85155171 1 + C C6 1 0.57730041 0.75781578 0.48895908 1 + C C7 1 0.33889932 0.20925862 0.28317571 1 + C C8 1 1.09668075 0.65139719 0.07751448 1 + C C9 1 1.01021474 0.87919342 0.28334298 1 +",-154.257937 +9244,C-90835-6350-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48897000 +_cell_length_b 4.94635000 +_cell_length_c 6.09361000 +_cell_angle_alpha 69.29316000 +_cell_angle_beta 78.19399000 +_cell_angle_gamma 89.94272000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.48087796 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42328261 0.08287312 0.42555761 1 + C C1 1 0.28717836 -0.01682578 0.69651773 1 + C C2 1 0.58034834 0.94407888 0.11302963 1 + C C3 1 0.78656502 0.47460709 0.69815592 1 + C C4 1 0.74022882 0.77583487 0.78921872 1 + C C5 1 0.60767096 0.67713179 0.05998276 1 + C C6 1 0.24115368 0.28488715 0.78796886 1 + C C7 1 0.45010645 0.81482286 0.37386828 1 + C C8 1 0.03542955 0.53443292 0.20405548 1 + C C9 1 0.92245421 0.63615800 0.42961290 1 + C C10 1 0.99464427 0.22494332 0.28233092 1 + C C11 1 1.10878042 0.12365569 0.05632029 1 +",-154.21362416666668 +1098,C-137385-5334-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.57800000 +_cell_length_b 5.87500000 +_cell_length_c 4.87679000 +_cell_angle_alpha 114.66320000 +_cell_angle_beta 105.48747000 +_cell_angle_gamma 88.21324000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 114.38807737 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81532000 0.92066816 0.50770789 1 + C C1 1 0.49946716 0.80901288 0.96304019 1 + C C2 1 -0.07591612 0.18684311 0.24862470 1 + C C3 1 1.04412899 0.74151880 0.55100357 1 + C C4 1 0.48961583 0.39207373 0.99936431 1 + C C5 1 -0.07121028 0.18943103 0.74982350 1 + C C6 1 1.03424194 0.73660475 0.05917317 1 + C C7 1 1.06346621 0.56907519 0.22670315 1 + C C8 1 0.26475226 0.16399274 0.24123782 1 + C C9 1 0.49340217 0.39197330 0.48832215 1 + C C10 1 0.35167845 -0.09289318 0.72452544 1 + C C11 1 0.04722273 0.58214152 0.72716572 1 + C C12 1 -0.15191111 0.34264615 0.55649889 1 + C C13 1 0.32388904 0.90202000 0.20066316 1 + C C14 1 0.26884488 1.16518463 0.90493605 1 + C C15 1 0.39943968 0.52608075 0.78889211 1 + C C16 1 0.82540193 0.32784900 0.04536655 1 + C C17 1 0.49806904 0.83655746 0.46170741 1 + C C18 1 0.41569820 0.54905919 0.30306964 1 + C C19 1 0.80981801 0.91422690 0.16704919 1 +",-154.343354 +7404,C-13669-3058-56,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48478000 +_cell_length_b 4.67763000 +_cell_length_c 4.08658000 +_cell_angle_alpha 83.34325000 +_cell_angle_beta 89.99948000 +_cell_angle_gamma 105.39529000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.46125442 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.16155740 0.52895970 0.16707627 1 + C C1 1 0.16759603 0.18661212 0.87247615 1 + C C2 1 0.38088749 0.61512972 0.33620212 1 + C C3 1 0.66883180 0.18840634 1.09803089 1 + C C4 1 0.55097646 0.95675583 0.40468734 1 + C C5 1 0.05194063 0.95933019 0.62995499 1 + C C6 1 0.32207942 0.50086947 0.69185458 1 + C C7 1 0.89397627 0.64491074 0.81145526 1 +",-154.3667825 +5953,C-76008-2415-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50750000 +_cell_length_b 4.82869000 +_cell_length_c 8.19963000 +_cell_angle_alpha 103.78026000 +_cell_angle_beta 94.57414000 +_cell_angle_gamma 75.33838000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 93.26319838 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77964720 0.41062801 0.70692676 1 + C C1 1 0.02085690 0.98217252 0.27169649 1 + C C2 1 0.16041791 0.65332600 0.18341732 1 + C C3 1 0.68553251 0.70732282 0.79115443 1 + C C4 1 1.28638796 0.46711055 0.31340510 1 + C C5 1 0.04907800 0.01517347 0.46018875 1 + C C6 1 0.75314691 0.19741215 0.79391673 1 + C C7 1 0.79562582 0.25598973 -0.01922651 1 + C C8 1 0.42926301 0.13815787 0.22475630 1 + C C9 1 0.39390637 0.10551818 0.03660834 1 + C C10 1 0.88646316 0.33017578 0.53816365 1 + C C11 1 0.64821934 0.86385299 0.51589198 1 + C C12 1 0.70038920 0.92080456 0.70263297 1 + C C13 1 0.55695306 0.78977031 0.95857414 1 + C C14 1 -0.33615677 0.58366568 0.07056309 1 + C C15 1 0.78227613 0.53622709 0.42594466 1 +",-154.287376875 +7949,C-113094-8253-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46583000 +_cell_length_b 5.92786000 +_cell_length_c 5.81064000 +_cell_angle_alpha 110.03075000 +_cell_angle_beta 102.24323000 +_cell_angle_gamma 102.03705000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 74.23505297 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68284140 0.93901871 0.93748818 1 + C C1 1 0.23184945 0.07640869 0.89967829 1 + C C2 1 0.02790822 0.48172891 0.08250271 1 + C C3 1 0.04509992 0.99787644 0.60658180 1 + C C4 1 0.44349179 0.35569169 0.03711346 1 + C C5 1 0.78409526 0.89878332 0.18213598 1 + C C6 1 0.63437347 0.29529263 0.48787053 1 + C C7 1 0.82937734 0.54189565 0.63016829 1 + C C8 1 0.03570683 0.14706940 0.43799730 1 + C C9 1 0.23310139 0.76089171 0.21920739 1 + C C10 1 0.43006428 0.69038256 0.68138209 1 + C C11 1 0.41927885 0.83960068 0.51288607 1 +",-154.28049333333334 +10084,C-152585-9341-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43734000 +_cell_length_b 4.22672000 +_cell_length_c 6.53071000 +_cell_angle_alpha 85.05014000 +_cell_angle_beta 100.73581000 +_cell_angle_gamma 89.96801000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 65.84543089 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26308370 0.43881295 0.97458829 1 + C C1 1 0.80939466 0.57928256 1.07006024 1 + C C2 1 0.61001960 0.00270513 0.64933235 1 + C C3 1 0.29270295 0.09213491 0.03847732 1 + C C4 1 0.59688489 0.35590604 0.63271886 1 + C C5 1 0.11693467 0.84360959 0.66546720 1 + C C6 1 0.79797938 0.93293045 1.05170480 1 + C C7 1 0.47643707 0.44751082 0.40216023 1 + C C8 1 -0.07376494 0.48607898 0.29953725 1 + C C9 1 0.14377452 0.49592978 0.72882925 1 +",-154.27730400000002 +4283,C-56510-2784-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48453000 +_cell_length_b 6.56135000 +_cell_length_c 4.68115000 +_cell_angle_alpha 46.72384000 +_cell_angle_beta 105.38260000 +_cell_angle_gamma 79.07609000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.45960359 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58890464 0.13278751 0.53481880 1 + C C1 1 0.37860498 0.07165565 1.05400007 1 + C C2 1 0.92575935 0.95284950 1.02909808 1 + C C3 1 -0.03483965 0.42742765 0.58271090 1 + C C4 1 0.33902010 0.59714036 0.49954331 1 + C C5 1 0.86379951 0.35880695 0.31050365 1 + C C6 1 0.44178372 0.66477165 0.77258656 1 + C C7 1 0.71648206 0.89092043 0.54877662 1 +",-154.36636 +9165,C-106102-5152-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46993000 +_cell_length_b 7.65675000 +_cell_length_c 8.10645000 +_cell_angle_alpha 74.66128000 +_cell_angle_beta 88.21489000 +_cell_angle_gamma 60.38473000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C22 +_cell_volume 127.62160785 +_cell_formula_units_Z 22 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10397990 0.37309939 0.17301483 1 + C C1 1 0.61824046 -0.03595732 0.35929576 1 + C C2 1 0.34164436 0.15457933 0.21538975 1 + C C3 1 0.29194430 0.18182178 0.59135899 1 + C C4 1 0.63204991 0.61632331 0.61881009 1 + C C5 1 0.58456790 0.32223686 0.55569634 1 + C C6 1 0.37840485 0.78187627 0.99657675 1 + C C7 1 -0.51616438 0.34760687 0.86320500 1 + C C8 1 0.32132214 0.51342607 0.39250000 1 + C C9 1 0.45469689 0.06210808 0.78224287 1 + C C10 1 0.33033925 0.47914738 0.67851350 1 + C C11 1 0.15849596 0.92492063 0.11037367 1 + C C12 1 0.28875369 0.85204297 0.31398146 1 + C C13 1 0.17203799 0.92119986 0.80929003 1 + C C14 1 0.44387759 1.06362157 1.07252737 1 + C C15 1 0.63128589 0.63150765 0.41973187 1 + C C16 1 0.19931673 0.46209887 -0.01201890 1 + C C17 1 0.21474673 0.20452773 0.89390779 1 + C C18 1 0.08190847 0.65000480 1.03739282 1 + C C19 1 0.40241783 0.48511627 0.21720458 1 + C C20 1 1.28788170 -0.15278799 0.63844993 1 + C C21 1 0.61387425 -0.03359227 0.54332729 1 +",-154.15953454545453 +5118,C-41314-763-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52424000 +_cell_length_b 4.66428000 +_cell_length_c 4.97247000 +_cell_angle_alpha 83.89953000 +_cell_angle_beta 90.09840000 +_cell_angle_gamma 90.06242000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.21303472 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.96683866 0.63896136 0.89776305 1 + C C1 1 0.46633172 0.09579038 0.99077788 1 + C C2 1 0.46539829 0.26577109 0.70940621 1 + C C3 1 -0.03446005 0.61230766 0.39265410 1 + C C4 1 0.46608252 0.98869643 0.57246786 1 + C C5 1 0.96555979 -0.06293469 0.41095659 1 + C C6 1 0.96565696 0.44514182 0.66892479 1 + C C7 1 0.96692234 0.14707067 0.15227847 1 + C C8 1 0.96706579 0.47130895 0.17476326 1 + C C9 1 0.46703318 0.81820513 0.85562160 1 +",-154.251378 +5059,C-72740-7131-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45011000 +_cell_length_b 3.96104000 +_cell_length_c 4.55182000 +_cell_angle_alpha 86.86687000 +_cell_angle_beta 74.32795000 +_cell_angle_gamma 90.02935000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.46412143 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.98831218 0.44783371 0.69668160 1 + C C1 1 0.30647222 0.77022474 0.06313050 1 + C C2 1 0.71213551 0.25061802 0.25139589 1 + C C3 1 0.55542693 0.38136090 0.56179134 1 + C C4 1 0.83523864 0.58267795 0.00621226 1 + C C5 1 0.24135382 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z&JM)^M4>$L1Zgz5rLa|7v|AVgG8H5>0j2GFGkZjd+~OzFQ6dY;uA#%81=N0*nGCv= z#_ooC7UF?*N6vQDhoygYj%9}0fQW$`wCCSD$MEld_AI;b%`gA+SO4OlJ^rroKa-C5 z=9gc7{qt{5V z-w*xwTW`Pp_7C5F;D3MUzx>}nc>8^S|MU9v_Vye8_rLis|Myq*_uJcl{p~-VPyIhX z@O+-@zu(^eo^SuE{^jlMf7V*R@taxepU%JepSOSPzb}KnfBPSQ^^2dsz5Ng4erPX0 tu$zBWJNaSl&kpL@e{y;D@B92GU;Tv@^Z##e|J{Fo@JE02hkyJ#{|orb*KYs- literal 0 HcmV?d00001 diff --git a/data/ocp/train.csv b/data/ocp/train.csv new file mode 100644 index 000000000..7f2f5e148 --- /dev/null +++ b/data/ocp/train.csv @@ -0,0 +1,25559 @@ +,material_id,cif,energy_per_atom +9251,C-130499-1826-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48053000 +_cell_length_b 5.09056000 +_cell_length_c 4.89497000 +_cell_angle_alpha 57.97521000 +_cell_angle_beta 59.51109000 +_cell_angle_gamma 43.04559000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99453900 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.01706897 0.71072668 0.70544499 1 + C C1 1 0.68025235 0.06989044 1.00318540 1 + C C2 1 0.14234414 0.62471612 0.20939241 1 + C C3 1 0.34433233 0.10871703 0.78081493 1 + C C4 1 -0.11663885 0.55405962 0.57440517 1 + C C5 1 0.00817595 0.46805771 0.07810120 1 +",-154.3118905 +6412,C-13904-4247-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48986000 +_cell_length_b 4.65679000 +_cell_length_c 5.94592000 +_cell_angle_alpha 90.03290000 +_cell_angle_beta 77.93642000 +_cell_angle_gamma 57.67568000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.44264567 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63628756 0.17653474 0.74659929 1 + C C1 1 0.07535339 0.47745056 0.26783806 1 + C C2 1 0.47656240 0.62130397 0.17699556 1 + C C3 1 0.06673747 -0.03265767 0.30664321 1 + C C4 1 0.46932917 0.11075260 0.21501637 1 + C C5 1 0.76118709 0.95179661 0.94805867 1 + C C6 1 0.03982870 0.87451288 0.54687266 1 + C C7 1 0.90702757 0.41074852 0.73684904 1 + C C8 1 0.78466636 0.63535708 0.53492922 1 + C C9 1 0.50570438 0.71315951 0.93646533 1 +",-154.332183 +3301,C-92138-4782-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44168000 +_cell_length_b 4.79849000 +_cell_length_c 5.95909000 +_cell_angle_alpha 119.73602000 +_cell_angle_beta 101.56104000 +_cell_angle_gamma 75.51457000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.45546221 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56087068 0.98174403 0.47974027 1 + C C1 1 -0.00468803 0.20581332 0.57242993 1 + C C2 1 0.10601614 0.54447837 0.11818192 1 + C C3 1 0.24636631 0.94304704 0.81685708 1 + C C4 1 1.35930436 0.00018133 0.08565585 1 + C C5 1 0.27834010 0.35580160 0.27822078 1 + C C6 1 0.82177471 0.43862322 0.45647310 1 + C C7 1 1.09775665 0.28398424 0.84967659 1 + C C8 1 0.52976238 0.76893040 0.19162340 1 + C C9 1 0.73345471 0.79690556 0.64274427 1 +",-154.178157 +4777,C-192672-505-73,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47518000 +_cell_length_b 4.18933000 +_cell_length_c 11.18377000 +_cell_angle_alpha 100.54005000 +_cell_angle_beta 77.38712000 +_cell_angle_gamma 89.87842000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 111.15331676 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.99425098 -0.05270840 0.87298760 1 + C C1 1 0.20780895 0.98257598 0.48645625 1 + C C2 1 0.55903991 0.76830293 0.66196963 1 + C C3 1 0.98045613 0.87377968 0.21382739 1 + C C4 1 0.54531871 0.40571605 0.62029106 1 + C C5 1 0.70048026 0.20680529 0.48557149 1 + C C6 1 0.14597751 0.31635265 0.87666066 1 + C C7 1 0.70956686 -0.05319318 1.01440936 1 + C C8 1 0.55630748 0.78170833 0.80820666 1 + C C9 1 0.97056021 0.28574060 0.67845460 1 + C C10 1 -0.07019528 0.23869702 0.25287497 1 + C C11 1 -0.20381595 0.43478246 0.39097401 1 + C C12 1 0.08176142 0.93163262 0.62383187 1 + C C13 1 1.13574889 0.44150227 1.01530047 1 + C C14 1 0.70770196 0.42040658 0.81350039 1 + C C15 1 0.47735730 0.36638362 0.19963017 1 + C C16 1 1.29694166 0.66063079 0.39252762 1 + C C17 1 0.14328388 0.80094160 1.06294396 1 + C C18 1 0.60348283 0.30110751 0.06362084 1 + C C19 1 0.43587779 0.71862349 0.25595082 1 +",-154.309339 +3764,C-193956-5355-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.39500000 +_cell_length_b 4.81978000 +_cell_length_c 3.65211000 +_cell_angle_alpha 112.26885000 +_cell_angle_beta 128.35152000 +_cell_angle_gamma 77.74360000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.34806182 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35890301 0.71636072 -0.04863116 1 + C C1 1 0.35903523 0.41031263 0.67934984 1 + C C2 1 0.35837196 0.21649154 0.89199672 1 + C C3 1 0.35956628 -0.08981820 0.73872197 1 + C C4 1 0.35652350 0.41000961 0.29657729 1 + C C5 1 0.36141474 0.71666373 0.33414139 1 +",-154.14183549999998 +9492,C-176661-8591-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.17840000 +_cell_length_b 4.67784000 +_cell_length_c 4.67703000 +_cell_angle_alpha 77.42149000 +_cell_angle_beta 89.78550000 +_cell_angle_gamma 90.21686000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 89.22094520 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79319063 0.75164920 0.50167715 1 + C C1 1 0.92914556 0.01359753 1.23955906 1 + C C2 1 0.29882896 1.00669402 0.24672037 1 + C C3 1 0.43484571 -0.00660858 0.93996386 1 + C C4 1 0.42363742 0.76146923 0.49182577 1 + C C5 1 -0.21426580 0.28554450 0.30859291 1 + C C6 1 0.36825967 0.29477952 0.77952112 1 + C C7 1 0.93591250 0.47736558 0.43605272 1 + C C8 1 0.78567653 0.94405452 -0.03227782 1 + C C9 1 0.28790823 0.77196915 0.80058604 1 + C C10 1 0.28791864 0.45300393 0.48067330 1 + C C11 1 0.36841926 0.47322437 0.95859398 1 + C C12 1 0.43496050 0.31287983 0.25987177 1 + C C13 1 -0.06412471 0.81644950 0.77597978 1 +",-154.19794285714286 +1138,C-177252-751-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43246000 +_cell_length_b 7.19986000 +_cell_length_c 6.61497000 +_cell_angle_alpha 48.50971000 +_cell_angle_beta 89.98176000 +_cell_angle_gamma 90.01706000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 86.77982369 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40261223 0.01807284 1.04725383 1 + C C1 1 -0.09739547 0.07391724 0.10248974 1 + C C2 1 0.40265280 0.35139691 0.38048140 1 + C C3 1 0.90267751 0.85139371 0.88048986 1 + C C4 1 0.90244280 0.18441847 0.21416081 1 + C C5 1 -0.09740558 0.51813482 0.54721643 1 + C C6 1 0.90238827 0.74072587 -0.23076476 1 + C C7 1 0.40268026 -0.09238242 0.93549619 1 + C C8 1 0.40258565 0.57401109 0.60241192 1 + C C9 1 0.40237900 0.68444962 0.71413438 1 + C C10 1 0.40244503 0.24074398 0.26921995 1 + C C11 1 -0.09735208 0.40763976 0.43548095 1 +",-154.45401 +2373,C-170900-9651-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50566000 +_cell_length_b 4.79040000 +_cell_length_c 5.85223000 +_cell_angle_alpha 80.64259000 +_cell_angle_beta 84.75947000 +_cell_angle_gamma 78.56324000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.80708353 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08518132 0.42152882 0.49143519 1 + C C1 1 0.51293181 0.55044378 0.06567351 1 + C C2 1 1.01513524 0.41468154 0.74991714 1 + C C3 1 0.52406816 0.77846661 0.20318916 1 + C C4 1 0.43829299 0.57697684 0.81668329 1 + C C5 1 0.11408789 0.09959496 0.87850026 1 + C C6 1 0.58762462 0.28583830 0.17628415 1 + C C7 1 0.29095733 0.89079217 0.69808539 1 + C C8 1 0.66169676 0.25930284 0.42477088 1 + C C9 1 0.57257741 1.05746080 0.03991210 1 + C C10 1 0.98220076 0.73641704 0.36422617 1 + C C11 1 0.80345800 0.94564431 0.54456226 1 +",-154.24175416666665 +797,C-130544-211-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51187000 +_cell_length_b 4.11132000 +_cell_length_c 4.19172000 +_cell_angle_alpha 119.40794000 +_cell_angle_beta 107.68747000 +_cell_angle_gamma 89.97152000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.34653644 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88337144 -0.01253937 -0.06422459 1 + C C1 1 0.69344258 0.64316186 0.54808990 1 + C C2 1 0.88375561 0.31824804 0.93622004 1 + C C3 1 0.07853375 0.03151198 0.32403354 1 + C C4 1 0.69374621 0.27459721 0.54827215 1 + C C5 1 0.07865101 0.66282007 0.32457766 1 +",-154.230684 +4936,C-136247-3248-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42598000 +_cell_length_b 4.21658000 +_cell_length_c 4.21834000 +_cell_angle_alpha 89.81438000 +_cell_angle_beta 90.09485000 +_cell_angle_gamma 90.02212000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.15054012 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.11835710 0.85251298 0.04028423 1 + C C1 1 1.11845508 0.26260183 0.63447763 1 + C C2 1 0.61829350 0.76611122 0.54451852 1 + C C3 1 0.61860782 0.82417919 0.19597045 1 + C C4 1 0.11855651 0.91403223 0.69252010 1 + C C5 1 0.61841519 0.41828915 0.60603087 1 +",-154.31424083333334 +5113,C-76016-983-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48323000 +_cell_length_b 5.01052000 +_cell_length_c 4.05185000 +_cell_angle_alpha 113.84982000 +_cell_angle_beta 101.04279000 +_cell_angle_gamma 85.59381000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.25552491 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.65287413 0.17231346 1.02348198 1 + C C1 1 0.84135427 0.69688931 0.20675196 1 + C C2 1 0.34146157 0.88861297 0.30232728 1 + C C3 1 0.20614060 0.17242783 0.25442291 1 + C C4 1 0.02317843 0.69666059 0.59591900 1 + C C5 1 0.52337639 0.88825382 0.69153013 1 + C C6 1 0.15214374 0.41290596 0.64353932 1 + C C7 1 0.70552068 0.41309976 0.87472784 1 +",-154.0695325 +8674,C-170888-2365-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49384000 +_cell_length_b 6.33553000 +_cell_length_c 4.21185000 +_cell_angle_alpha 49.57982000 +_cell_angle_beta 106.80393000 +_cell_angle_gamma 92.38066000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.51722070 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26492476 0.37765370 -0.10238934 1 + C C1 1 0.46680058 0.34972112 0.28721479 1 + C C2 1 0.09679529 0.63260396 0.42676769 1 + C C3 1 0.45547303 0.62873460 0.19055833 1 + C C4 1 0.10210604 0.16327286 0.58257971 1 + C C5 1 1.14259414 -0.11235612 0.36597416 1 + C C6 1 0.21064563 0.88372132 0.71305188 1 + C C7 1 0.21196503 0.13086785 0.97355498 1 +",-154.112675 +776,C-141037-8469-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48146000 +_cell_length_b 3.68878000 +_cell_length_c 4.83759000 +_cell_angle_alpha 111.45597000 +_cell_angle_beta 104.85401000 +_cell_angle_gamma 109.66537000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98263957 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.54426967 0.58392061 -0.04551283 1 + C C1 1 1.21388278 0.28760396 0.58967780 1 + C C2 1 0.22925589 0.52670183 0.38291244 1 + C C3 1 0.25358016 -0.12859349 0.08531528 1 + C C4 1 0.50542073 1.00005146 0.45902031 1 + C C5 1 0.52817407 0.34495373 0.16107770 1 +",-154.30918283333332 +9407,C-157689-1881-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.11693000 +_cell_length_b 3.64860000 +_cell_length_c 4.81011000 +_cell_angle_alpha 112.15257000 +_cell_angle_beta 80.92832000 +_cell_angle_gamma 119.47547000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.08059748 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.11421540 0.13809637 0.99097078 1 + C C1 1 1.11143792 0.98449638 0.68480813 1 + C C2 1 0.11168754 0.57708035 0.49037524 1 + C C3 1 0.11128873 -0.07596283 0.18466237 1 + C C4 1 0.11436459 0.19855558 0.49111654 1 + C C5 1 1.11396578 0.54551239 0.18540367 1 +",-154.12132333333332 +8451,C-72730-1850-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42797000 +_cell_length_b 3.73386000 +_cell_length_c 4.81223000 +_cell_angle_alpha 96.60006000 +_cell_angle_beta 103.00715000 +_cell_angle_gamma 87.80120000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.22164306 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.16679949 0.19748271 0.96848991 1 + C C1 1 0.61225275 0.64270755 0.52475659 1 + C C2 1 0.49986617 0.86411551 0.30181068 1 + C C3 1 0.27892165 0.30940177 0.85810626 1 + C C4 1 0.94559006 -0.02395254 0.19142323 1 + C C5 1 0.16653887 0.53080319 0.63515903 1 +",-154.42057016666666 +156,C-41262-9862-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.67304000 +_cell_length_b 4.83440000 +_cell_length_c 4.87821000 +_cell_angle_alpha 112.53999000 +_cell_angle_beta 98.61853000 +_cell_angle_gamma 112.08562000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 69.62372542 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18072049 0.31998879 0.01901675 1 + C C1 1 0.83962607 1.00855925 0.36834599 1 + C C2 1 1.14311238 0.34730364 0.52604264 1 + C C3 1 0.62274136 0.85513097 0.52500986 1 + C C4 1 0.31822407 0.51622492 0.36698641 1 + C C5 1 0.10439814 0.78801861 0.94425118 1 + C C6 1 0.28205759 0.54565798 0.87426150 1 + C C7 1 0.73852007 0.81404976 0.01679910 1 + C C8 1 0.72390126 0.05172457 0.87694868 1 + C C9 1 0.35580527 0.07579562 0.94647670 1 +",-154.147016 +774,C-76050-9799-65,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47199000 +_cell_length_b 4.15251000 +_cell_length_c 5.79723000 +_cell_angle_alpha 69.34630000 +_cell_angle_beta 64.87265000 +_cell_angle_gamma 90.01300000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.61759872 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22825086 0.64699967 0.65526818 1 + C C1 1 0.67380098 0.43867165 0.71019758 1 + C C2 1 0.17384708 0.43850681 0.20996870 1 + C C3 1 0.84661767 0.19713386 0.53778559 1 + C C4 1 0.72832608 0.64671159 1.15496727 1 + C C5 1 0.79101223 0.98834501 0.09290385 1 + C C6 1 0.29149592 0.98873015 0.59265382 1 + C C7 1 0.34620018 0.19670605 0.03799280 1 +",-154.17215625 +8328,C-130538-6665-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44414000 +_cell_length_b 6.06030000 +_cell_length_c 7.21977000 +_cell_angle_alpha 99.10146000 +_cell_angle_beta 99.73600000 +_cell_angle_gamma 66.12052000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 95.89936901 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33838512 0.85709877 0.16998172 1 + C C1 1 0.14873352 0.29525297 0.67886855 1 + C C2 1 0.84186816 0.24387039 0.95200616 1 + C C3 1 0.69324913 0.78021114 0.73473345 1 + C C4 1 0.43503675 0.20973416 0.06839786 1 + C C5 1 -0.03115874 0.54546457 0.81685280 1 + C C6 1 0.40773206 0.39792759 0.40098439 1 + C C7 1 0.56140352 0.51159374 0.93307287 1 + C C8 1 0.59259948 0.58927355 0.14611897 1 + C C9 1 0.25394033 0.45779219 0.20638431 1 + C C10 1 0.71074387 -0.02583692 0.15008633 1 + C C11 1 0.06520767 0.89647250 0.71393771 1 + C C12 1 -0.00699958 0.35415958 0.48418196 1 + C C13 1 -0.18983778 0.16430416 0.73913391 1 +",-154.27591214285715 +276,C-47644-8979-61,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42980000 +_cell_length_b 5.36077000 +_cell_length_c 7.45187000 +_cell_angle_alpha 84.83628000 +_cell_angle_beta 70.92882000 +_cell_angle_gamma 89.92150000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 91.32464801 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88363235 0.28110706 0.59084580 1 + C C1 1 0.21093395 0.58034653 0.76333496 1 + C C2 1 0.40753032 0.54700948 0.06233863 1 + C C3 1 0.38761073 0.27556407 0.07776941 1 + C C4 1 0.88007909 0.87889832 0.08972441 1 + C C5 1 0.27751797 0.77280355 0.19460388 1 + C C6 1 0.78051988 0.49499067 0.69424803 1 + C C7 1 0.42441235 0.16617375 0.55063307 1 + C C8 1 0.09085909 0.85802939 0.38665949 1 + C C9 1 0.52548016 0.94807313 0.45244570 1 + C C10 1 -0.10442600 0.15142874 0.06978590 1 + C C11 1 0.01263641 0.65485341 0.95809762 1 +",-154.07433333333333 +3973,C-41262-9862-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49028000 +_cell_length_b 3.59355000 +_cell_length_c 4.35454000 +_cell_angle_alpha 84.29282000 +_cell_angle_beta 73.40105000 +_cell_angle_gamma 69.70179000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.02552446 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.52085800 0.21190059 0.93295444 1 + C C1 1 0.80703185 0.84248548 0.72730293 1 + C C2 1 0.62495027 0.58331102 0.35107459 1 + C C3 1 -0.00529257 0.84310728 0.35137413 1 + C C4 1 0.91365790 0.21240454 0.14527793 1 + C C5 1 0.43802485 0.58260800 0.72697958 1 +",-154.19843133333333 +3309,C-130532-5775-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51161000 +_cell_length_b 4.11307000 +_cell_length_c 4.19018000 +_cell_angle_alpha 119.39622000 +_cell_angle_beta 107.61574000 +_cell_angle_gamma 89.99932000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.36490942 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60501894 0.73126181 0.82055281 1 + C C1 1 0.41216723 0.38684919 0.43234869 1 + C C2 1 0.21863125 0.34318025 0.04438963 1 + C C3 1 0.41230394 0.05682131 0.43266800 1 + C C4 1 0.21877726 0.71259788 1.04460296 1 + C C5 1 0.60502138 0.10043147 0.82064872 1 +",-154.2306565 +7596,C-176689-6597-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.63337000 +_cell_length_b 3.27351000 +_cell_length_c 3.27022000 +_cell_angle_alpha 80.81783000 +_cell_angle_beta 75.45314000 +_cell_angle_gamma 75.45300000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.24798648 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.93258729 0.15582344 0.75352579 1 + C C1 1 0.93272446 0.47247014 0.43617498 1 + C C2 1 0.31410658 0.52771653 0.16843057 1 + C C3 1 0.55120517 0.10057706 1.02127020 1 + C C4 1 0.55109854 0.73898052 0.38209415 1 + C C5 1 0.31421322 0.88931307 0.80760661 1 +",-154.202455 +2363,C-113078-2193-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45451000 +_cell_length_b 4.38792000 +_cell_length_c 5.17379000 +_cell_angle_alpha 52.14461000 +_cell_angle_beta 89.57146000 +_cell_angle_gamma 90.36451000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.99108543 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47821987 0.08686824 0.02109644 1 + C C1 1 0.13420491 0.00971924 0.62852870 1 + C C2 1 0.63069642 0.39509552 0.07849970 1 + C C3 1 0.80647425 0.59245680 0.53168486 1 + C C4 1 0.65735801 0.76119553 0.71313138 1 + C C5 1 0.16172569 0.37582342 0.26345269 1 + C C6 1 -0.01777937 0.17740432 0.81095523 1 + C C7 1 0.31038512 0.68327433 0.32142789 1 +",-154.08797875 +1908,C-152605-7685-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43889000 +_cell_length_b 4.22919000 +_cell_length_c 6.52569000 +_cell_angle_alpha 90.13684000 +_cell_angle_beta 100.68330000 +_cell_angle_gamma 90.00136000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 66.14254110 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.90222510 0.22504225 0.48741675 1 + C C1 1 0.57455918 0.26720125 0.82278752 1 + C C2 1 0.23713271 0.37911711 0.14612965 1 + C C3 1 -0.10994271 0.87419979 0.47399507 1 + C C4 1 0.35684713 0.37809938 0.39412979 1 + C C5 1 1.02365681 0.26753779 0.71851834 1 + C C6 1 0.38431740 0.71732841 0.46014381 1 + C C7 1 0.70249086 0.87537851 1.06967905 1 + C C8 1 0.20696560 0.71834289 0.08112104 1 + C C9 1 0.69207801 0.22555293 1.05300398 1 +",-154.255816 +977,C-142789-7601-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50785000 +_cell_length_b 3.41812000 +_cell_length_c 9.62215000 +_cell_angle_alpha 84.73247000 +_cell_angle_beta 97.52798000 +_cell_angle_gamma 68.46338000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 75.18201078 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.03867874 0.33403379 0.34475501 1 + C C1 1 0.98891218 0.54215000 0.60891333 1 + C C2 1 0.65587142 0.54162692 0.94223582 1 + C C3 1 0.52064746 0.66149588 0.78729889 1 + C C4 1 0.32251608 0.54187437 0.27557418 1 + C C5 1 0.54819177 0.86937115 0.05138234 1 + C C6 1 1.29475697 0.33361917 0.01138890 1 + C C7 1 -0.11880716 0.86995398 0.71808935 1 + C C8 1 0.85410052 0.66147524 0.45395616 1 + C C9 1 -0.37224407 0.33423364 0.67808463 1 + C C10 1 0.18760851 0.66101292 0.12061614 1 + C C11 1 0.21473089 0.86979183 0.38472195 1 +",-154.125035 +5535,C-177264-2024-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47126000 +_cell_length_b 5.31271000 +_cell_length_c 4.80980000 +_cell_angle_alpha 111.27787000 +_cell_angle_beta 120.76299000 +_cell_angle_gamma 89.66479000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.27297022 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.01746276 0.92102745 0.83938254 1 + C C1 1 0.58820944 0.54233068 0.90938731 1 + C C2 1 1.08842092 0.04324393 0.41030329 1 + C C3 1 0.86450534 0.47399737 0.18620200 1 + C C4 1 0.43571089 0.09623186 0.25770985 1 + C C5 1 0.51776826 0.42129097 0.33912821 1 + C C6 1 0.93606584 0.59633990 0.75748528 1 + C C7 1 0.36482445 0.97487633 0.68718923 1 +",-154.17584375 +3463,C-9592-5537-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.39360000 +_cell_length_b 3.40154000 +_cell_length_c 4.11528000 +_cell_angle_alpha 78.54631000 +_cell_angle_beta 101.45376000 +_cell_angle_gamma 86.12945000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.34772403 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.12342705 0.11810136 0.69483105 1 + C C1 1 0.54945731 -0.07426961 0.14012894 1 + C C2 1 0.13743113 0.33855025 0.48156147 1 + C C3 1 0.90690034 0.56987060 0.14340713 1 + C C4 1 0.68652824 0.30862785 0.93057186 1 + C C5 1 0.35825140 0.59776245 0.69561494 1 + C C6 1 0.49393858 0.98077987 0.48494394 1 + C C7 1 0.16680686 0.79052083 0.92984247 1 +",-154.32579 +1024,C-104334-7299-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.55084000 +_cell_length_b 3.65341000 +_cell_length_c 8.99029000 +_cell_angle_alpha 74.89331000 +_cell_angle_beta 71.89721000 +_cell_angle_gamma 97.70929000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 133.34229324 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69715622 0.45883803 0.10662051 1 + C C1 1 0.36400768 0.45861071 1.10730885 1 + C C2 1 0.46576170 0.08916152 0.74856577 1 + C C3 1 0.30547962 0.87594567 0.55320593 1 + C C4 1 0.25197055 0.34458555 -0.01040111 1 + C C5 1 0.13475778 0.56655750 0.22608524 1 + C C6 1 0.25491871 0.66768747 0.34067213 1 + C C7 1 0.58686636 0.79794469 0.47357166 1 + C C8 1 0.57070043 0.66611871 0.34071077 1 + C C9 1 0.81354625 0.86316053 0.53653321 1 + C C10 1 0.94649243 0.08942864 0.74886934 1 + C C11 1 0.48481859 0.23164164 0.87868044 1 + C C12 1 0.74511629 1.00460949 0.67082489 1 + C C13 1 0.10517327 0.79617683 0.47381355 1 + C C14 1 0.92506527 0.34443707 -0.01018283 1 + C C15 1 0.80108973 0.23037883 0.87859238 1 + C C16 1 0.23756911 1.02029962 0.68672008 1 + C C17 1 0.80756412 0.56647390 0.22629237 1 +",-154.22624444444443 +7053,C-92124-4005-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48102000 +_cell_length_b 3.69022000 +_cell_length_c 4.84442000 +_cell_angle_alpha 57.39669000 +_cell_angle_beta 75.08440000 +_cell_angle_gamma 70.28780000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01402748 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.99287221 0.16938553 0.59180199 1 + C C1 1 0.21640632 0.93006948 0.38508743 1 + C C2 1 0.67365445 0.51359079 -0.11114006 1 + C C3 1 0.79491836 0.64246743 0.51597110 1 + C C4 1 0.25190759 0.22579397 1.01992680 1 + C C5 1 0.47309007 -0.01320871 0.81347274 1 +",-154.31160483333335 +8881,C-176661-8591-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48158000 +_cell_length_b 3.68816000 +_cell_length_c 4.21960000 +_cell_angle_alpha 74.95060000 +_cell_angle_beta 89.90189000 +_cell_angle_gamma 70.34620000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.96643919 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58046399 0.96052700 0.67035304 1 + C C1 1 0.32167891 0.47363038 0.09910335 1 + C C2 1 0.10105063 0.91909000 0.89251246 1 + C C3 1 -0.21967324 0.56307086 0.59461386 1 + C C4 1 0.90026049 0.31626849 -0.03118258 1 + C C5 1 0.35871702 0.40631797 0.46404628 1 +",-154.30967266666667 +5577,C-72701-1899-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.94928000 +_cell_length_b 4.83750000 +_cell_length_c 5.76354000 +_cell_angle_alpha 66.20084000 +_cell_angle_beta 100.36573000 +_cell_angle_gamma 88.36475000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 73.54019299 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57842633 0.51213477 0.40732071 1 + C C1 1 0.57815889 1.02996390 0.40775161 1 + C C2 1 0.09773855 0.75452786 0.92143511 1 + C C3 1 1.09690548 0.27291573 0.92171017 1 + C C4 1 0.69234028 0.71525011 0.51908603 1 + C C5 1 0.34197569 0.24331578 0.16386971 1 + C C6 1 0.95315292 0.58872613 0.77313667 1 + C C7 1 0.34119977 0.54121078 0.16383642 1 + C C8 1 0.72085129 0.19606392 0.55636265 1 + C C9 1 0.98150579 1.06936413 0.81040263 1 +",-154.252398 +7859,C-176679-1286-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48762000 +_cell_length_b 2.48761000 +_cell_length_c 6.57671000 +_cell_angle_alpha 67.74614000 +_cell_angle_beta 79.08109000 +_cell_angle_gamma 59.98402000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.61513352 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46708030 0.10725876 0.67448971 1 + C C1 1 0.13377176 0.85703362 0.59132662 1 + C C2 1 0.80018282 0.10664325 0.00837469 1 + C C3 1 0.46674999 0.85686302 -0.07520888 1 + C C4 1 -0.19927706 0.85621419 0.25853033 1 + C C5 1 1.13411407 0.10673965 0.34137762 1 +",-154.54276683333333 +2612,C-102915-7408-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43087000 +_cell_length_b 4.07727000 +_cell_length_c 6.79703000 +_cell_angle_alpha 108.95263000 +_cell_angle_beta 115.18719000 +_cell_angle_gamma 86.84643000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.38427488 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78863023 0.22551465 0.16954705 1 + C C1 1 0.37096980 0.39307742 0.25201049 1 + C C2 1 0.53869831 0.72548263 0.41959815 1 + C C3 1 0.28863037 0.22552845 0.66955432 1 + C C4 1 0.62082166 0.89318283 1.00191881 1 + C C5 1 0.12097873 -0.10694214 0.50202528 1 + C C6 1 0.87087893 0.39314297 0.75194982 1 + C C7 1 0.03856247 0.72557199 0.91947359 1 +",-154.46037 +8770,C-76008-2415-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46312000 +_cell_length_b 4.98771000 +_cell_length_c 6.69667000 +_cell_angle_alpha 63.38295000 +_cell_angle_beta 100.60575000 +_cell_angle_gamma 90.01410000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.97822352 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02824500 0.49754651 1.05410030 1 + C C1 1 0.79252910 0.33325730 0.58996074 1 + C C2 1 0.54325481 0.30605213 1.08618810 1 + C C3 1 0.11549445 0.62722283 0.22857425 1 + C C4 1 0.90574759 0.77411958 0.81255089 1 + C C5 1 0.34260108 0.80047129 0.68534324 1 + C C6 1 0.47684661 0.10383101 -0.04233451 1 + C C7 1 0.91153350 0.10817505 0.82723777 1 + C C8 1 0.65878325 1.00691573 0.32115281 1 + C C9 1 0.59423718 0.81911947 0.18627376 1 + C C10 1 0.23541546 0.40850730 0.47623295 1 + C C11 1 0.22603676 0.95067618 0.45649700 1 +",-154.24742 +9096,C-90796-891-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.67808000 +_cell_length_b 3.78465000 +_cell_length_c 4.29654000 +_cell_angle_alpha 89.15994000 +_cell_angle_beta 124.47009000 +_cell_angle_gamma 107.39485000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.67952891 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81820730 0.42412962 0.82661591 1 + C C1 1 0.31271126 0.39857520 0.79747989 1 + C C2 1 0.63010809 0.95415530 0.35163111 1 + C C3 1 0.31314477 -0.04831183 0.34532746 1 + C C4 1 0.62931336 0.70845501 0.10950123 1 + C C5 1 -0.05338127 0.26432790 0.66344398 1 + C C6 1 0.44112171 0.23928728 0.63400049 1 + C C7 1 0.94628498 0.71123422 0.11563493 1 +",-154.200935 +1426,C-96663-8819-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43911000 +_cell_length_b 4.22873000 +_cell_length_c 6.52398000 +_cell_angle_alpha 89.76256000 +_cell_angle_beta 79.23673000 +_cell_angle_gamma 90.00714000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 66.10610632 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55893839 0.81465623 0.42468030 1 + C C1 1 0.37001429 0.81412757 0.83026440 1 + C C2 1 0.05356641 0.65726197 0.43759507 1 + C C3 1 0.69246088 1.20914817 0.18001211 1 + C C4 1 0.87461232 0.65669943 0.81855549 1 + C C5 1 0.02577512 0.31815265 0.50462884 1 + C C6 1 1.24358957 0.20827779 0.07624658 1 + C C7 1 1.36018365 0.16449387 0.84585087 1 + C C8 1 0.57137050 0.16553264 0.41127040 1 + C C9 1 0.90573767 0.31810697 0.75240374 1 +",-154.254901 +1464,C-96672-9795-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48312000 +_cell_length_b 3.63064000 +_cell_length_c 7.32306000 +_cell_angle_alpha 119.73560000 +_cell_angle_beta 90.00217000 +_cell_angle_gamma 89.99920000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.32644926 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.31601881 0.22227665 0.42734609 1 + C C1 1 0.31620638 -0.08769405 0.85644225 1 + C C2 1 0.81643169 0.23147119 0.67565623 1 + C C3 1 0.81656819 0.53996403 0.24555852 1 + C C4 1 0.81628508 0.15118624 0.85638086 1 + C C5 1 0.31644080 -0.14903743 0.05100106 1 + C C6 1 0.81652961 0.60106090 0.05076808 1 + C C7 1 0.31648281 0.30074839 0.24562904 1 + C C8 1 0.31636388 0.47116909 0.67547509 1 + C C9 1 0.81600444 0.98219329 0.42720908 1 +",-154.297055 +2694,C-9620-6892-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.97913000 +_cell_length_b 4.30411000 +_cell_length_c 4.84998000 +_cell_angle_alpha 84.72388000 +_cell_angle_beta 82.11366000 +_cell_angle_gamma 67.72619000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.95009472 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.03346921 0.89106805 0.18119230 1 + C C1 1 -0.03351914 0.89111166 0.68119429 1 + C C2 1 0.80087814 1.05843123 0.93084283 1 + C C3 1 0.30034783 0.55834022 0.18089994 1 + C C4 1 0.80092151 0.05842970 0.43084662 1 + C C5 1 0.46658944 0.39114941 0.43117503 1 + C C6 1 0.46651463 0.39113067 -0.06882509 1 + C C7 1 0.30036509 0.55833126 0.68089287 1 +",-154.42720125 +7011,C-176685-9184-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.64211000 +_cell_length_b 3.42975000 +_cell_length_c 4.83023000 +_cell_angle_alpha 122.66702000 +_cell_angle_beta 67.64276000 +_cell_angle_gamma 119.87714000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.52543017 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.84921735 0.78794674 0.41328311 1 + C C1 1 0.06388854 0.79101878 0.60444975 1 + C C2 1 0.12022403 0.78955785 0.10635909 1 + C C3 1 0.46515835 0.78829436 0.41428018 1 + C C4 1 0.90539763 0.78646740 0.91533298 1 + C C5 1 0.50391530 -0.21145083 0.10532448 1 +",-154.120246 +3289,C-73631-2702-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.08656000 +_cell_length_b 3.99484000 +_cell_length_c 5.58715000 +_cell_angle_alpha 82.23913000 +_cell_angle_beta 119.85025000 +_cell_angle_gamma 108.51357000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.63704826 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21826036 0.81225444 0.05080529 1 + C C1 1 0.55353832 0.14317803 0.05047994 1 + C C2 1 0.71599869 0.81263833 0.55039130 1 + C C3 1 0.30252110 0.64329926 0.30044653 1 + C C4 1 0.05108856 0.14356170 0.55010658 1 + C C5 1 0.96755443 0.31247957 0.30070866 1 + C C6 1 0.46750481 0.31228959 0.80028820 1 + C C7 1 0.80297264 0.64316457 0.80017580 1 +",-154.43651875 +3172,C-96682-5217-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.66152000 +_cell_length_b 4.20260000 +_cell_length_c 4.19798000 +_cell_angle_alpha 119.97028000 +_cell_angle_beta 128.05131000 +_cell_angle_gamma 77.81593000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.62007579 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87642591 0.94850359 0.37901821 1 + C C1 1 0.87650932 0.94860529 0.71226102 1 + C C2 1 0.87649919 0.61520394 0.71241442 1 + C C3 1 0.87655529 0.61524347 1.04566373 1 + C C4 1 0.87657645 0.28185780 0.04578496 1 + C C5 1 -0.12343617 0.28190731 0.37902096 1 +",-154.42605233333333 +8983,C-53820-5674-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48481000 +_cell_length_b 4.17460000 +_cell_length_c 6.17730000 +_cell_angle_alpha 90.00153000 +_cell_angle_beta 113.90048000 +_cell_angle_gamma 90.02744000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.58304229 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36760491 0.42038617 0.00421938 1 + C C1 1 0.99887373 0.92489925 0.13433945 1 + C C2 1 0.87510880 0.54996554 0.50739682 1 + C C3 1 -0.00117348 0.55175180 0.13448336 1 + C C4 1 0.13478508 0.90062238 0.77167262 1 + C C5 1 0.25376762 0.42152924 0.38703553 1 + C C6 1 0.25402147 1.05469130 0.38709069 1 + C C7 1 0.36744519 1.05598958 1.00398586 1 + C C8 1 0.87533459 0.92536438 0.50750288 1 + C C9 1 0.13441899 0.57372355 0.77159231 1 +",-154.193535 +6199,C-157717-1262-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45217000 +_cell_length_b 3.33250000 +_cell_length_c 9.40976000 +_cell_angle_alpha 84.21950000 +_cell_angle_beta 90.02416000 +_cell_angle_gamma 68.20707000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 70.97703715 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69993234 0.39822751 0.51914710 1 + C C1 1 0.26962565 0.25804683 0.15136095 1 + C C2 1 0.18997613 0.41916403 0.59058301 1 + C C3 1 0.71936631 0.35261274 0.37043618 1 + C C4 1 0.38258021 1.02920019 0.85795303 1 + C C5 1 0.17878823 0.44299674 0.74364729 1 + C C6 1 0.23453631 0.32235426 0.29881695 1 + C C7 1 0.78837047 0.22077837 0.08083238 1 + C C8 1 0.60092242 0.59697786 0.81400217 1 + C C9 1 0.80435744 0.18425607 0.92830814 1 +",-154.252138 +6095,C-176654-3153-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44808000 +_cell_length_b 5.85555000 +_cell_length_c 5.58182000 +_cell_angle_alpha 59.76776000 +_cell_angle_beta 77.30729000 +_cell_angle_gamma 65.25587000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 62.78054799 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.16492569 0.67288595 0.40396470 1 + C C1 1 0.99244764 0.23897247 0.95732259 1 + C C2 1 0.27923904 -0.05092921 0.96335238 1 + C C3 1 0.88762095 0.90988130 0.82456273 1 + C C4 1 0.80153324 0.55447531 0.70769680 1 + C C5 1 0.33195732 1.18655079 0.38364084 1 + C C6 1 -0.16276940 0.11259339 0.52322131 1 + C C7 1 1.17450632 0.62033656 0.82995958 1 + C C8 1 0.36560783 0.30446362 0.08011516 1 + C C9 1 0.32961754 0.74665332 0.26471171 1 +",-154.18036 +444,C-9646-232-63,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48462000 +_cell_length_b 4.67780000 +_cell_length_c 4.08675000 +_cell_angle_alpha 96.68474000 +_cell_angle_beta 89.99540000 +_cell_angle_gamma 105.44199000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.44884141 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95462696 0.31320961 0.17978933 1 + C C1 1 0.89581376 1.19685370 0.82426397 1 + C C2 1 0.72443822 0.85602522 0.89253576 1 + C C3 1 0.11351364 0.62768258 0.36149619 1 + C C4 1 0.38194913 0.16900744 0.29862719 1 + C C5 1 0.44016504 0.28321786 0.65454386 1 + C C6 1 0.61224341 0.62491724 0.58620233 1 + C C7 1 0.22371475 0.85445124 0.11907298 1 +",-154.36781375 +1738,C-152587-3980-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.27774000 +_cell_length_b 3.27937000 +_cell_length_c 5.56821000 +_cell_angle_alpha 89.67002000 +_cell_angle_beta 89.66048000 +_cell_angle_gamma 81.14487000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.13711060 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.93800840 0.75941582 0.68796444 1 + C C1 1 0.90931639 0.72894424 0.21946963 1 + C C2 1 0.66445872 0.48615636 0.83076775 1 + C C3 1 0.29790836 0.39882771 0.68770205 1 + C C4 1 0.44764700 1.22197514 0.45406986 1 + C C5 1 0.18034814 0.00297649 0.07709044 1 + C C6 1 0.02626404 0.12584504 0.83082615 1 + C C7 1 0.27118054 0.36846050 0.21941047 1 + C C8 1 0.76436451 -0.09419608 0.45407461 1 + C C9 1 0.54148449 0.64255767 0.07671688 1 +",-154.26037300000002 +4238,C-177280-5724-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45885000 +_cell_length_b 5.77600000 +_cell_length_c 7.55007000 +_cell_angle_alpha 60.07500000 +_cell_angle_beta 81.91673000 +_cell_angle_gamma 87.22127000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 91.98005120 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44593431 -0.06552987 0.62838081 1 + C C1 1 0.51669965 0.36873193 0.44617516 1 + C C2 1 0.54323841 0.15769989 0.39283401 1 + C C3 1 0.96768910 0.33046886 0.57156947 1 + C C4 1 0.58268692 0.64148874 0.27881649 1 + C C5 1 0.09432735 0.20876244 0.26139802 1 + C C6 1 0.21769733 0.50038475 0.06541702 1 + C C7 1 0.60029778 0.13218188 1.01008179 1 + C C8 1 0.97883563 0.60353715 0.56822326 1 + C C9 1 0.42645954 0.43559895 0.89669660 1 + C C10 1 0.69604330 0.65827879 0.07320797 1 + C C11 1 0.07918236 0.04973163 0.15944855 1 + C C12 1 0.45110910 0.64366400 0.67052503 1 + C C13 1 0.90108029 1.02292128 0.70874032 1 + C C14 1 0.73155361 -0.05258326 0.92293674 1 + C C15 1 1.05017684 0.75963124 0.31764407 1 +",-154.08288375 +2200,C-90811-1769-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.30757000 +_cell_length_b 4.27802000 +_cell_length_c 7.10948000 +_cell_angle_alpha 54.14623000 +_cell_angle_beta 61.20890000 +_cell_angle_gamma 73.85797000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.45564493 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76836260 0.32650931 0.52105961 1 + C C1 1 0.69427666 0.32817608 0.96301022 1 + C C2 1 0.39364501 0.65748760 0.50406494 1 + C C3 1 0.21226527 0.52421657 0.39712409 1 + C C4 1 0.35003242 0.64869281 0.88389397 1 + C C5 1 0.71384918 0.06513526 0.25053723 1 + C C6 1 0.63871244 0.99057134 -0.03136608 1 + C C7 1 0.68278040 0.34205455 0.31954986 1 + C C8 1 0.96152582 0.69398905 0.08517071 1 + C C9 1 0.14968907 0.85317081 0.16713376 1 + C C10 1 0.71012379 -0.04716476 0.75457819 1 + C C11 1 0.10341006 0.64753468 0.75056548 1 +",-154.11650749999998 +2014,C-13893-8599-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.62367000 +_cell_length_b 2.83337000 +_cell_length_c 4.81797000 +_cell_angle_alpha 84.90278000 +_cell_angle_beta 112.08675000 +_cell_angle_gamma 97.55562000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 45.39714243 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70616898 0.16271035 0.39466336 1 + C C1 1 0.32514674 0.16218454 0.39470465 1 + C C2 1 0.76537134 1.16218870 0.89438885 1 + C C3 1 0.36032797 0.16254647 0.70300539 1 + C C4 1 0.97897948 0.16166016 0.70290230 1 + C C5 1 0.92007899 0.16231678 0.20338975 1 +",-154.14665116666666 +7031,C-150699-6622-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45637000 +_cell_length_b 7.11258000 +_cell_length_c 7.73614000 +_cell_angle_alpha 65.77301000 +_cell_angle_beta 99.27453000 +_cell_angle_gamma 83.55453000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 119.23043491 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48984471 0.87320682 0.17912403 1 + C C1 1 0.55882100 0.07263489 0.77523825 1 + C C2 1 0.82287151 0.52410716 0.75593073 1 + C C3 1 0.12073010 0.75075423 0.48964153 1 + C C4 1 0.12563501 0.54038548 0.28400342 1 + C C5 1 -0.18700716 0.42013774 0.61135209 1 + C C6 1 -0.02338188 0.18035763 0.70370825 1 + C C7 1 0.44758535 0.49597892 0.03229380 1 + C C8 1 0.94682902 0.19428423 0.04268702 1 + C C9 1 0.92779650 0.41537869 -0.02673281 1 + C C10 1 0.29686767 0.72965486 0.87812922 1 + C C11 1 0.82315121 0.19914490 0.35637287 1 + C C12 1 0.98373590 0.77550955 0.13816195 1 + C C13 1 0.25400370 0.66397489 0.70770074 1 + C C14 1 0.52689300 0.86971291 0.38869915 1 + C C15 1 0.63990524 0.43838230 0.24819064 1 + C C16 1 0.77677902 0.83406036 0.90932699 1 + C C17 1 0.47113314 0.09541526 0.05755662 1 + C C18 1 0.37766227 0.09423172 0.36929901 1 + C C19 1 0.21210718 0.52618596 0.48945979 1 +",-154.181727 +4402,C-34643-7107-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48756000 +_cell_length_b 4.76294000 +_cell_length_c 5.31212000 +_cell_angle_alpha 63.09856000 +_cell_angle_beta 62.09592000 +_cell_angle_gamma 58.48080000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.57538367 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.86032976 -0.10136013 0.59929310 1 + C C1 1 0.51629821 0.44015494 0.90205340 1 + C C2 1 0.74711252 0.24708958 0.36388090 1 + C C3 1 1.10325591 0.23886087 1.01654210 1 + C C4 1 0.01696657 0.47239344 0.36887149 1 + C C5 1 0.09237056 0.70510349 0.06097827 1 + C C6 1 0.50547192 0.90624578 0.94663655 1 + C C7 1 0.59070555 0.67357934 0.59410679 1 +",-154.36224625 +6351,C-157691-3994-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45424000 +_cell_length_b 4.47124000 +_cell_length_c 7.05104000 +_cell_angle_alpha 87.39195000 +_cell_angle_beta 80.93604000 +_cell_angle_gamma 75.78664000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 74.06750542 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.98337186 0.30948339 0.86559936 1 + C C1 1 0.54520565 0.28910700 0.74916087 1 + C C2 1 0.78826528 0.63897064 0.93636024 1 + C C3 1 0.02985796 0.57714793 0.51222940 1 + C C4 1 0.55121638 0.45463759 0.58289186 1 + C C5 1 0.20983682 0.77643265 0.96872984 1 + C C6 1 0.44709577 0.95662542 0.32636070 1 + C C7 1 0.96699805 0.83586494 0.39872921 1 + C C8 1 1.01320774 0.10413621 0.04341055 1 + C C9 1 0.45309878 0.12129833 0.15968408 1 +",-154.107372 +3171,C-80191-3962-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.44032000 +_cell_length_b 4.83720000 +_cell_length_c 4.25193000 +_cell_angle_alpha 90.05547000 +_cell_angle_beta 90.06837000 +_cell_angle_gamma 134.86614000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.15041622 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.99646392 0.80029302 0.61522201 1 + C C1 1 0.68414113 0.86684694 0.78293426 1 + C C2 1 -0.16633952 0.95413058 0.11867380 1 + C C3 1 0.83320334 0.20450250 0.28000536 1 + C C4 1 0.84931633 0.46181516 0.11846688 1 + C C5 1 0.68382356 0.14378619 0.61510296 1 + C C6 1 0.84873615 0.71214668 0.27952403 1 + C C7 1 -0.00258241 0.52348963 0.78307628 1 +",-154.12251 +5933,C-189709-289-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44094000 +_cell_length_b 2.54908000 +_cell_length_c 7.71005000 +_cell_angle_alpha 118.02238000 +_cell_angle_beta 73.25978000 +_cell_angle_gamma 87.14599000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.56994625 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46895612 0.48696892 0.43582247 1 + C C1 1 0.64291336 0.98901340 0.76531276 1 + C C2 1 0.03760815 0.15316610 0.87332408 1 + C C3 1 0.69995354 0.14577241 0.20646152 1 + C C4 1 0.86380891 0.65141468 0.54371293 1 + C C5 1 0.80615201 0.49403829 0.10283453 1 +",-154.07497283333333 +1489,C-170898-6159-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.09071000 +_cell_length_b 4.85615000 +_cell_length_c 4.74049000 +_cell_angle_alpha 105.47607000 +_cell_angle_beta 106.75225000 +_cell_angle_gamma 112.10975000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.19312283 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.14185240 0.04670105 0.53428915 1 + C C1 1 0.35957016 0.04693683 0.03419769 1 + C C2 1 0.85815848 0.54671177 0.53427968 1 + C C3 1 0.69061045 0.71303501 0.36821486 1 + C C4 1 0.69057748 0.21303335 0.36821016 1 + C C5 1 0.18871065 0.21270336 0.86837308 1 + C C6 1 1.18872852 0.71271656 0.86836610 1 + C C7 1 0.35960426 0.54694098 0.03420238 1 +",-154.4464475 +1859,C-57133-9728-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43888000 +_cell_length_b 4.83125000 +_cell_length_c 8.76224000 +_cell_angle_alpha 85.06958000 +_cell_angle_beta 82.04823000 +_cell_angle_gamma 59.65622000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 88.22834631 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.25526279 1.14083367 0.82157704 1 + C C1 1 0.75641407 0.40307734 0.26912118 1 + C C2 1 0.11866163 0.05596869 0.23827161 1 + C C3 1 0.22197347 0.03871064 0.06666345 1 + C C4 1 1.07276512 0.32798992 0.79054418 1 + C C5 1 0.74099113 0.05834882 0.99054746 1 + C C6 1 1.09620163 0.55779118 0.27968758 1 + C C7 1 0.62892658 0.92716656 0.48035303 1 + C C8 1 1.11013948 0.90868741 0.55669055 1 + C C9 1 0.78013649 0.63929734 0.75731706 1 + C C10 1 0.10901837 0.82650582 0.72577065 1 + C C11 1 0.73398714 -0.09431789 0.30856331 1 +",-154.251485 +926,C-73671-1897-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45636000 +_cell_length_b 3.66196000 +_cell_length_c 6.47468000 +_cell_angle_alpha 73.11503000 +_cell_angle_beta 79.03665000 +_cell_angle_gamma 70.43840000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.23332657 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83461924 0.90577635 -0.01474468 1 + C C1 1 0.61032692 0.30400847 0.03630871 1 + C C2 1 0.45806390 0.74518368 0.89826572 1 + C C3 1 0.82677267 0.67303214 0.23278233 1 + C C4 1 0.10481838 0.79470358 0.55585256 1 + C C5 1 0.55508205 0.78609240 0.66205366 1 + C C6 1 0.20354942 0.83344043 0.31984141 1 + C C7 1 1.05198592 0.27408835 0.18167719 1 +",-154.2862025 +6814,C-172967-546-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47969000 +_cell_length_b 3.68914000 +_cell_length_c 4.89598000 +_cell_angle_alpha 92.80397000 +_cell_angle_beta 120.46398000 +_cell_angle_gamma 109.61830000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01432297 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73662602 0.32251552 0.85632738 1 + C C1 1 0.99471830 0.28474789 0.63430001 1 + C C2 1 0.56641809 0.83957274 0.42800438 1 + C C3 1 0.11967465 0.68287291 0.55928178 1 + C C4 1 0.16536285 0.76751166 0.06281027 1 + C C5 1 0.61287749 0.92472978 0.93183518 1 +",-154.31643983333333 +4548,C-13919-5282-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49377000 +_cell_length_b 5.58591000 +_cell_length_c 5.58147000 +_cell_angle_alpha 60.34651000 +_cell_angle_beta 63.49445000 +_cell_angle_gamma 63.50848000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.87307638 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88681050 0.01223200 0.05510903 1 + C C1 1 0.25452553 0.68570143 0.51415150 1 + C C2 1 0.25651791 0.82798459 0.86977831 1 + C C3 1 0.40194766 0.36808138 0.68369905 1 + C C4 1 0.25760755 0.55520975 0.14169892 1 + C C5 1 0.25402323 0.19900709 0.00139303 1 + C C6 1 0.74026515 0.19961667 0.51419256 1 + C C7 1 -0.11078643 0.88166148 0.68296628 1 + C C8 1 0.88770985 0.73941047 0.32705189 1 + C C9 1 0.88940615 0.36817614 0.19655083 1 +",-154.243904 +4385,C-136210-9760-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.07389000 +_cell_length_b 2.43105000 +_cell_length_c 6.40838000 +_cell_angle_alpha 79.30188000 +_cell_angle_beta 80.45686000 +_cell_angle_gamma 108.55747000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.29010291 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.16863927 0.66547679 0.50223671 1 + C C1 1 0.16939561 0.44263645 0.94701713 1 + C C2 1 0.16933850 -0.22345101 0.28023265 1 + C C3 1 0.16744297 0.33179648 0.16922808 1 + C C4 1 0.17101144 0.11038980 0.61308802 1 + C C5 1 0.16923160 0.99899359 0.83522682 1 +",-154.44786066666668 +805,C-176683-1873-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48734000 +_cell_length_b 3.51754000 +_cell_length_c 4.30524000 +_cell_angle_alpha 114.10426000 +_cell_angle_beta 106.79830000 +_cell_angle_gamma 89.98361000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.61604775 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.07671540 0.82020307 0.19332701 1 + C C1 1 0.74338207 0.48686973 0.52666035 1 + C C2 1 0.57658090 0.07051093 0.19337829 1 + C C3 1 0.41004873 0.15353640 0.85999368 1 + C C4 1 0.24324757 0.73717760 0.52671162 1 + C C5 1 0.90991423 0.40384427 0.86004495 1 +",-154.54566766666667 +1982,C-152601-7805-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45505000 +_cell_length_b 2.53411000 +_cell_length_c 6.38348000 +_cell_angle_alpha 97.05970000 +_cell_angle_beta 90.78107000 +_cell_angle_gamma 88.28707000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.39328686 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36446561 1.03409683 0.12760147 1 + C C1 1 0.36570936 -0.06234221 0.89620103 1 + C C2 1 0.36863213 0.40657291 0.79251216 1 + C C3 1 0.36933715 0.30577967 0.56120362 1 + C C4 1 -0.13234791 0.23821182 0.45477946 1 + C C5 1 0.86615846 0.09951657 0.23399126 1 +",-154.07778916666666 +369,C-80195-4794-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47344000 +_cell_length_b 4.11774000 +_cell_length_c 4.28084000 +_cell_angle_alpha 90.01627000 +_cell_angle_beta 90.02133000 +_cell_angle_gamma 90.05664000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.60025579 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78861970 0.64153700 0.11680318 1 + C C1 1 0.78869486 0.14153262 0.78348895 1 + C C2 1 -0.21149572 1.01652950 0.11678109 1 + C C3 1 0.78857943 0.51652512 -0.21653314 1 + C C4 1 0.28861970 0.64153700 0.61680318 1 + C C5 1 0.28857943 0.51652512 0.28346686 1 + C C6 1 0.28850428 0.01652950 0.61678109 1 + C C7 1 0.28869486 0.14153262 0.28348895 1 +",-154.52300125 +3191,C-72716-3406-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48133000 +_cell_length_b 3.68850000 +_cell_length_c 4.21732000 +_cell_angle_alpha 104.90405000 +_cell_angle_beta 89.96525000 +_cell_angle_gamma 109.64933000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97120631 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71839105 0.57530885 0.24427637 1 + C C1 1 0.04033326 0.21724068 0.54209921 1 + C C2 1 -0.08174741 0.97271668 0.16857136 1 + C C3 1 0.46210214 1.06091403 0.67309726 1 + C C4 1 0.49669169 1.12996781 1.03796824 1 + C C5 1 0.23808028 0.61511536 0.46669847 1 +",-154.3085715 +4539,C-102875-8418-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43219000 +_cell_length_b 4.22553000 +_cell_length_c 4.81571000 +_cell_angle_alpha 97.71599000 +_cell_angle_beta 75.39092000 +_cell_angle_gamma 106.68976000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.77263880 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79895491 0.90900698 0.10714926 1 + C C1 1 0.19566270 0.44686533 0.85440808 1 + C C2 1 -0.21671748 0.13591805 0.36641238 1 + C C3 1 1.02644020 0.08220275 0.82565352 1 + C C4 1 0.56321141 -0.02499490 0.64259363 1 + C C5 1 0.17914129 0.67362103 0.11356668 1 + C C6 1 0.41264021 0.60781808 0.57880490 1 + C C7 1 0.95147807 0.50071379 0.39525774 1 +",-154.225675 +4767,C-13911-8164-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48163000 +_cell_length_b 3.68952000 +_cell_length_c 4.84298000 +_cell_angle_alpha 122.57435000 +_cell_angle_beta 75.10760000 +_cell_angle_gamma 109.67241000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.02534144 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17749822 0.67768236 -0.06795249 1 + C C1 1 -0.14391188 0.33321121 0.22918960 1 + C C2 1 1.05264069 0.80647574 0.30512172 1 + C C3 1 0.59927702 0.38999606 0.80106604 1 + C C4 1 0.63101425 1.09394375 0.43592612 1 + C C5 1 0.37559120 0.15067849 0.00764902 1 +",-154.3136125 +5618,C-13691-2934-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52723000 +_cell_length_b 4.29869000 +_cell_length_c 5.39860000 +_cell_angle_alpha 121.08768000 +_cell_angle_beta 110.98258000 +_cell_angle_gamma 84.94964000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.54999207 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.06629176 0.37610945 0.67589523 1 + C C1 1 -0.09513825 -0.02693810 0.54591501 1 + C C2 1 0.30347112 1.17034497 0.19773779 1 + C C3 1 0.44515049 0.50539277 -0.00239739 1 + C C4 1 0.52603544 0.84394527 0.22411438 1 + C C5 1 0.48064794 0.47236745 0.55637675 1 + C C6 1 0.66737194 0.17894904 0.02424067 1 + C C7 1 0.49046627 0.87695155 0.66551246 1 +",-154.06815875 +7885,C-136247-3248-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47711000 +_cell_length_b 2.47756000 +_cell_length_c 6.77864000 +_cell_angle_alpha 89.98554000 +_cell_angle_beta 111.41276000 +_cell_angle_gamma 120.04054000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.65655271 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.10503111 0.64708921 0.65096997 1 + C C1 1 0.66318179 -0.07151263 0.06928712 1 + C C2 1 0.55039874 0.36998515 0.73504999 1 + C C3 1 -0.00850320 0.09225826 0.31661827 1 + C C4 1 0.88504080 0.53883155 0.98579457 1 + C C5 1 0.76988977 0.48076146 0.40016058 1 +",-154.53312350000002 +4859,C-176685-9184-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.70520000 +_cell_length_b 4.31972000 +_cell_length_c 4.81317000 +_cell_angle_alpha 109.30314000 +_cell_angle_beta 88.80719000 +_cell_angle_gamma 122.94162000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.64270082 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64423080 0.63511942 0.10946404 1 + C C1 1 1.04986016 1.03985626 0.30183485 1 + C C2 1 0.20476469 0.19464326 0.61078497 1 + C C3 1 0.61024177 0.59928907 0.80314449 1 + C C4 1 -0.00708094 -0.01811506 0.80300513 1 + C C5 1 0.26173642 0.25257335 0.10969472 1 +",-154.10971750000002 +681,C-28264-8801-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.39822000 +_cell_length_b 4.26598000 +_cell_length_c 5.94355000 +_cell_angle_alpha 108.59142000 +_cell_angle_beta 112.23788000 +_cell_angle_gamma 120.87945000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 67.63766818 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21817318 0.71954400 0.29982383 1 + C C1 1 0.56576114 0.40701066 0.30579610 1 + C C2 1 0.38584812 0.15382039 0.80692607 1 + C C3 1 0.52600509 0.01461425 0.25314848 1 + C C4 1 -0.21457767 -0.03263750 0.20570673 1 + C C5 1 0.50376820 0.99197477 0.64827995 1 + C C6 1 -0.07464038 0.82813609 0.65188919 1 + C C7 1 0.80739498 -0.01009930 0.81051749 1 + C C8 1 0.74574187 0.57508347 0.15307158 1 + C C9 1 1.09312817 0.26240456 0.15899388 1 +",-154.140354 +9792,C-189748-4840-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.82869000 +_cell_length_b 3.62617000 +_cell_length_c 4.81526000 +_cell_angle_alpha 67.88668000 +_cell_angle_beta 87.91960000 +_cell_angle_gamma 95.63861000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 45.39291949 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20007791 -0.13296083 0.83803007 1 + C C1 1 0.20254894 0.52222581 0.52906017 1 + C C2 1 0.20039561 0.08141095 1.02883391 1 + C C3 1 0.19930463 0.48582862 0.83797882 1 + C C4 1 1.20158492 0.14084123 0.52921891 1 + C C5 1 0.20120509 0.92660732 0.33833642 1 +",-154.1441335 +7983,C-172971-7940-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.99226000 +_cell_length_b 4.21033000 +_cell_length_c 4.20638000 +_cell_angle_alpha 119.96836000 +_cell_angle_beta 80.80990000 +_cell_angle_gamma 113.55317000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.03068651 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26663791 0.75244640 0.34580672 1 + C C1 1 0.26663012 0.41917093 0.67912143 1 + C C2 1 1.25854148 0.08306489 0.34577138 1 + C C3 1 0.26663037 0.08582813 0.01247528 1 + C C4 1 0.25853998 0.74974011 0.67912355 1 + C C5 1 0.25852893 0.41639984 0.01241454 1 +",-154.42551716666665 +3008,C-157715-9420-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45251000 +_cell_length_b 5.76904000 +_cell_length_c 4.11436000 +_cell_angle_alpha 51.52309000 +_cell_angle_beta 90.05447000 +_cell_angle_gamma 101.93249000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.96348702 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10437904 0.80048696 0.14159136 1 + C C1 1 0.63357542 0.86110119 0.27262086 1 + C C2 1 0.37141162 0.34109523 -0.03267893 1 + C C3 1 1.06871934 0.73727057 0.88525132 1 + C C4 1 0.53859320 0.67540187 0.75570632 1 + C C5 1 0.79987538 0.19518127 0.06237377 1 +",-154.180409 +8988,C-40100-7984-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47770000 +_cell_length_b 2.47796000 +_cell_length_c 6.31085000 +_cell_angle_alpha 89.99148000 +_cell_angle_beta 101.32183000 +_cell_angle_gamma 120.02739000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.67293577 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29927032 0.65274960 0.35760167 1 + C C1 1 0.40751549 0.20600213 0.02216114 1 + C C2 1 0.24377296 0.12450564 0.77119713 1 + C C3 1 0.85581860 0.43082761 0.68817847 1 + C C4 1 0.68966254 0.34809034 0.44111009 1 + C C5 1 1.12987568 0.56725329 0.10646121 1 +",-154.52698866666665 +3208,C-126136-4977-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48272000 +_cell_length_b 3.78278000 +_cell_length_c 7.99338000 +_cell_angle_alpha 109.52079000 +_cell_angle_beta 108.07398000 +_cell_angle_gamma 89.93674000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 66.82203752 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.80580691 0.71576187 0.33224417 1 + C C1 1 0.28503654 0.41403257 0.80974066 1 + C C2 1 0.04313071 0.82415974 0.06770411 1 + C C3 1 1.13526574 0.53325967 0.66225122 1 + C C4 1 0.55711782 0.60463562 0.58436699 1 + C C5 1 0.66698317 -0.08400300 0.19165988 1 + C C6 1 -0.34456006 0.32003046 0.18056946 1 + C C7 1 0.41185169 0.72855992 0.43843217 1 + C C8 1 0.89089834 0.42814989 0.91598457 1 + C C9 1 0.03286444 0.22828634 0.05676158 1 +",-154.095733 +6656,C-40134-7379-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48175000 +_cell_length_b 4.84618000 +_cell_length_c 3.69051000 +_cell_angle_alpha 57.31910000 +_cell_angle_beta 70.34600000 +_cell_angle_gamma 75.21913000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.03096907 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.16884963 0.94778897 0.43678598 1 + C C1 1 0.42882842 0.37629995 0.49187041 1 + C C2 1 0.38973136 0.74146723 0.19819101 1 + C C3 1 0.96819620 0.87267148 0.91022826 1 + C C4 1 0.64971016 0.16997820 0.25327544 1 + C C5 1 0.85036359 0.24509570 0.77983316 1 +",-154.31236666666666 +8914,C-56495-4082-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50862000 +_cell_length_b 4.28939000 +_cell_length_c 5.06301000 +_cell_angle_alpha 79.65819000 +_cell_angle_beta 111.01867000 +_cell_angle_gamma 115.18573000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.99736584 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20091308 0.75407751 0.90264845 1 + C C1 1 -0.19407277 0.79755964 0.39969864 1 + C C2 1 0.65353404 0.42808758 0.42797647 1 + C C3 1 1.21269743 0.32736421 0.61444731 1 + C C4 1 0.06035331 0.95814200 0.64355369 1 + C C5 1 0.66534848 0.00115473 0.14009741 1 + C C6 1 0.36604071 0.24198895 0.14445951 1 + C C7 1 0.50006662 0.51323708 -0.10208768 1 +",-154.13006125 +257,C-145340-6787-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47451000 +_cell_length_b 4.28168000 +_cell_length_c 4.80552000 +_cell_angle_alpha 116.48150000 +_cell_angle_beta 104.91835000 +_cell_angle_gamma 90.01009000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.64582062 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.12516896 -0.01476460 0.93545824 1 + C C1 1 0.68857219 0.88171938 0.06158202 1 + C C2 1 0.43867611 0.29833955 0.56159414 1 + C C3 1 0.62518393 0.48524787 0.93546826 1 + C C4 1 0.37506504 0.56861524 0.43544613 1 + C C5 1 0.93862594 0.79832006 0.56157236 1 + C C6 1 0.18855722 0.38170692 0.06157200 1 + C C7 1 0.87511521 0.06863473 0.43546790 1 +",-154.52737125 +5778,C-107717-3127-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42760000 +_cell_length_b 4.79968000 +_cell_length_c 6.38069000 +_cell_angle_alpha 77.77364000 +_cell_angle_beta 92.87337000 +_cell_angle_gamma 55.08525000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.20358092 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87277107 0.33861537 0.61777021 1 + C C1 1 0.45796956 0.25355819 0.53548947 1 + C C2 1 0.95696844 0.75438553 0.03507524 1 + C C3 1 0.20774796 1.00376559 0.28537919 1 + C C4 1 -0.29269388 0.50410677 0.78522255 1 + C C5 1 0.12197634 0.58927068 0.86744761 1 + C C6 1 0.37216986 0.83911163 0.11751669 1 + C C7 1 0.62287365 0.08854923 0.36779415 1 +",-154.46678625 +9514,C-107717-3127-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.83862000 +_cell_length_b 4.75310000 +_cell_length_c 4.91688000 +_cell_angle_alpha 117.87696000 +_cell_angle_beta 85.09085000 +_cell_angle_gamma 118.38205000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 86.57388720 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79518695 0.59028919 0.26512074 1 + C C1 1 0.63703651 0.09120148 0.42534969 1 + C C2 1 1.12426614 0.43570198 0.93393951 1 + C C3 1 0.30656425 0.93735272 0.75515315 1 + C C4 1 0.43091491 0.17550067 0.63116693 1 + C C5 1 0.00046724 0.67401796 0.05834012 1 + C C6 1 0.43080767 0.69948552 0.63171822 1 + C C7 1 0.33825576 0.43678684 0.72244249 1 + C C8 1 0.63686469 0.78321272 0.42555945 1 + C C9 1 0.09359614 0.93705305 0.96754915 1 + C C10 1 0.79532757 0.28213413 1.26479968 1 + C C11 1 0.00080466 0.19788295 1.05826058 1 +",-154.2734825 +5486,C-157691-3994-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46671000 +_cell_length_b 3.38116000 +_cell_length_c 5.24880000 +_cell_angle_alpha 89.19435000 +_cell_angle_beta 89.90303000 +_cell_angle_gamma 111.23058000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.80056668 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49887559 0.79113473 0.21055761 1 + C C1 1 0.53580427 0.86499548 0.93560864 1 + C C2 1 0.90839836 0.60963423 0.33530561 1 + C C3 1 0.05691397 -0.09219542 0.81047555 1 + C C4 1 1.09729575 0.98092686 0.53534444 1 + C C5 1 0.68778346 0.16181752 0.41033866 1 +",-154.16077083333332 +8409,C-189700-5976-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48107000 +_cell_length_b 3.68928000 +_cell_length_c 4.21691000 +_cell_angle_alpha 104.81997000 +_cell_angle_beta 89.94189000 +_cell_angle_gamma 109.64361000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98984362 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03318396 0.72471444 0.90292571 1 + C C1 1 0.99572381 0.65337784 0.53767386 1 + C C2 1 0.45473136 0.56818665 0.03393371 1 + C C3 1 0.57419040 0.81046866 0.40682881 1 + C C4 1 0.77491443 0.20846785 0.33155997 1 + C C5 1 0.25581874 0.17018835 0.10935534 1 +",-154.308633 +8571,C-96684-2672-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43223000 +_cell_length_b 3.00807000 +_cell_length_c 6.40374000 +_cell_angle_alpha 86.18147000 +_cell_angle_beta 79.30034000 +_cell_angle_gamma 108.91548000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.14413288 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59753748 0.05578816 0.54124830 1 + C C1 1 0.04283175 0.06155263 0.65187081 1 + C C2 1 0.70741253 0.05729346 0.31924582 1 + C C3 1 0.37818611 1.06687436 -0.01506977 1 + C C4 1 0.93501102 0.06542315 0.87356232 1 + C C5 1 0.26576571 1.05905453 0.20733403 1 +",-154.43499266666666 +7124,C-141043-2496-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.79959000 +_cell_length_b 2.46392000 +_cell_length_c 8.64186000 +_cell_angle_alpha 73.50988000 +_cell_angle_beta 57.98700000 +_cell_angle_gamma 71.09409000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 64.26330727 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46151563 0.70267383 0.20246938 1 + C C1 1 0.27446128 0.18017440 0.31953190 1 + C C2 1 0.24826868 -0.12645884 0.63726789 1 + C C3 1 0.89720441 0.52329002 0.16255962 1 + C C4 1 0.53210330 0.93345036 0.43704724 1 + C C5 1 0.54490378 0.85874430 0.00303351 1 + C C6 1 0.82700549 0.29277106 0.92756049 1 + C C7 1 0.11024429 0.35316686 0.72704978 1 + C C8 1 0.08414944 0.04550661 1.04542789 1 + C C9 1 0.81387529 0.36756099 0.36192439 1 +",-154.217487 +7637,C-80155-5756-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45636000 +_cell_length_b 3.66418000 +_cell_length_c 6.97166000 +_cell_angle_alpha 113.56481000 +_cell_angle_beta 110.60801000 +_cell_angle_gamma 70.43198000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.43814540 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.80091092 0.09121879 0.84666876 1 + C C1 1 0.40398980 0.53379137 0.17099535 1 + C C2 1 -0.03334386 0.62232973 0.27786626 1 + C C3 1 0.97624387 0.63974547 0.79701734 1 + C C4 1 0.26309340 0.34291400 0.93400889 1 + C C5 1 0.39229861 0.51697028 0.65151233 1 + C C6 1 0.57003039 1.06520943 0.60172932 1 + C C7 1 1.10967938 0.81306264 0.51469244 1 +",-154.2842425 +664,C-53818-5632-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42250000 +_cell_length_b 4.17024000 +_cell_length_c 4.82289000 +_cell_angle_alpha 94.34985000 +_cell_angle_beta 119.94846000 +_cell_angle_gamma 89.67668000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.06618570 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.07628640 0.35327300 0.77150010 1 + C C1 1 0.57652839 0.31667797 0.92406321 1 + C C2 1 0.57877468 0.41236118 0.42640717 1 + C C3 1 -0.07703427 0.25529506 0.26875319 1 + C C4 1 0.52056915 0.75756747 0.36526585 1 + C C5 1 0.98142815 0.90965140 0.32725618 1 +",-154.23603383333332 +4623,C-40091-1213-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48021000 +_cell_length_b 3.68863000 +_cell_length_c 4.21763000 +_cell_angle_alpha 75.21604000 +_cell_angle_beta 89.99223000 +_cell_angle_gamma 70.33647000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97624932 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45768367 0.67357099 0.61936211 1 + C C1 1 0.23352046 0.11920344 0.41296313 1 + C C2 1 0.91392356 0.75920035 1.11561766 1 + C C3 1 0.71464729 0.15711109 0.19107894 1 + C C4 1 0.49211597 0.60242899 0.98455358 1 + C C5 1 0.03607056 0.51697874 0.48820587 1 +",-154.307399 +9524,C-172941-6659-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42550000 +_cell_length_b 4.85187000 +_cell_length_c 6.35485000 +_cell_angle_alpha 41.41342000 +_cell_angle_beta 67.69740000 +_cell_angle_gamma 60.08476000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.87641728 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.31260979 0.04904004 0.44537559 1 + C C1 1 0.03539814 0.64195243 0.50536773 1 + C C2 1 0.62746802 0.45628674 0.09822804 1 + C C3 1 0.69051385 0.45617504 0.53639882 1 + C C4 1 1.09688429 0.64171160 -0.05674543 1 + C C5 1 1.03733079 0.04912226 0.59619916 1 +",-154.29656316666666 +8337,C-152591-5216-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45594000 +_cell_length_b 4.49886000 +_cell_length_c 7.10749000 +_cell_angle_alpha 93.62258000 +_cell_angle_beta 79.96008000 +_cell_angle_gamma 105.97858000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 74.33043955 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68472898 0.77587985 0.01162723 1 + C C1 1 0.45131682 0.12374234 0.82283874 1 + C C2 1 0.45507980 0.96183892 0.65505146 1 + C C3 1 0.92905862 0.83915556 0.58403006 1 + C C4 1 0.32407407 0.45414698 0.40096892 1 + C C5 1 0.85197795 0.57773725 0.47157774 1 + C C6 1 -0.11754408 0.10416979 -0.06156796 1 + C C7 1 0.89219868 0.31027976 0.11812130 1 + C C8 1 0.32386231 0.29070690 0.23366342 1 + C C9 1 0.09913765 0.63901295 1.04454259 1 +",-154.120229 +6414,C-28230-7089-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.35885000 +_cell_length_b 3.38886000 +_cell_length_c 4.83168000 +_cell_angle_alpha 84.65687000 +_cell_angle_beta 59.62380000 +_cell_angle_gamma 65.49027000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.69272689 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47798957 0.25601900 0.34315796 1 + C C1 1 1.03933489 0.69939022 0.83976727 1 + C C2 1 0.63594085 0.10023462 0.02974321 1 + C C3 1 1.07509890 0.65707631 0.53293996 1 + C C4 1 0.68937601 0.04201084 0.53313881 1 + C C5 1 0.42417268 0.31403900 0.83986059 1 +",-154.0859575 +7646,C-57111-4456-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.56905000 +_cell_length_b 4.94550000 +_cell_length_c 7.62331000 +_cell_angle_alpha 89.98828000 +_cell_angle_beta 89.35966000 +_cell_angle_gamma 90.00717000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 96.84990697 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.01794958 0.08658620 1.02504899 1 + C C1 1 0.52515544 0.92554184 0.78384533 1 + C C2 1 1.03235470 0.87018001 0.47085471 1 + C C3 1 1.02137074 0.87011476 0.29173357 1 + C C4 1 0.03391076 0.12366696 0.55169538 1 + C C5 1 0.02955114 0.37287411 0.47235208 1 + C C6 1 1.02320973 0.29868775 0.88220135 1 + C C7 1 1.02839639 0.08700415 0.73838783 1 + C C8 1 0.51979664 0.92536862 -0.01983693 1 + C C9 1 1.01810408 0.12363451 0.21140024 1 + C C10 1 0.03119572 0.62121287 0.58714274 1 + C C11 1 0.51799457 0.64532505 1.05512614 1 + C C12 1 0.01993148 0.37283925 0.29033558 1 + C C13 1 0.52720511 0.64532503 0.70909955 1 + C C14 1 0.01645907 0.62120517 0.17631034 1 + C C15 1 0.52268433 0.46669911 0.88234490 1 +",-154.22301625 +5413,C-34627-4459-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.34027000 +_cell_length_b 3.70003000 +_cell_length_c 4.81909000 +_cell_angle_alpha 102.38703000 +_cell_angle_beta 89.21737000 +_cell_angle_gamma 127.20494000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 59.53113829 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.91023231 0.44534077 0.00679072 1 + C C1 1 0.42608421 1.12973396 0.72002854 1 + C C2 1 0.19824307 -0.32866557 0.23854608 1 + C C3 1 0.52227872 0.67098726 0.23861057 1 + C C4 1 0.14118094 -0.09149929 0.48548083 1 + C C5 1 0.75261198 0.13037999 0.71993573 1 + C C6 1 0.81685864 0.90860013 0.48548732 1 + C C7 1 0.58399732 0.44453703 1.00692391 1 +",-154.08448125 +5703,C-40128-4097-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47853000 +_cell_length_b 2.47814000 +_cell_length_c 6.77783000 +_cell_angle_alpha 68.56487000 +_cell_angle_beta 68.54572000 +_cell_angle_gamma 59.97219000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.67459942 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82641875 0.58758811 0.71779346 1 + C C1 1 0.27122218 1.03016263 0.05221524 1 + C C2 1 0.38102073 0.13902044 0.38728985 1 + C C3 1 -0.00865172 0.75058928 0.47053798 1 + C C4 1 0.43776577 0.19873285 0.80113507 1 + C C5 1 0.54859170 0.30713819 0.13621861 1 +",-154.527101 +9237,C-107734-9364-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52326000 +_cell_length_b 4.45463000 +_cell_length_c 4.30678000 +_cell_angle_alpha 76.91974000 +_cell_angle_beta 85.32772000 +_cell_angle_gamma 97.58778000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.42831052 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17970259 0.24050665 1.01635178 1 + C C1 1 0.05208021 1.08845720 0.73453429 1 + C C2 1 0.64086211 0.11987204 0.21654243 1 + C C3 1 0.87910332 0.74820214 0.91359327 1 + C C4 1 0.54337615 0.54975649 0.50410523 1 + C C5 1 0.35441319 0.58074220 0.83746481 1 + C C6 1 0.59127908 0.20891906 0.53447984 1 + C C7 1 0.69081555 0.77938221 0.24690995 1 +",-154.09498875 +7553,C-47642-4937-56,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44720000 +_cell_length_b 6.56128000 +_cell_length_c 7.58442000 +_cell_angle_alpha 76.82001000 +_cell_angle_beta 107.58771000 +_cell_angle_gamma 105.51520000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 110.41289279 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.50769977 0.56860123 0.36565236 1 + C C1 1 0.10334816 0.69472428 0.38562606 1 + C C2 1 0.69032540 0.81274774 0.04486762 1 + C C3 1 0.74930995 0.27666421 0.24694031 1 + C C4 1 0.78313735 0.13067105 0.77085421 1 + C C5 1 0.35846573 0.37886856 0.30064292 1 + C C6 1 0.06483787 0.75364714 0.97478116 1 + C C7 1 0.58274869 1.04239322 0.21332375 1 + C C8 1 0.95561137 -0.08881507 0.58453207 1 + C C9 1 0.02127607 0.25245631 0.92908374 1 + C C10 1 0.34983351 0.82624698 0.53644859 1 + C C11 1 0.17725890 0.07127880 0.70074388 1 + C C12 1 0.79113997 0.58782089 0.86682723 1 + C C13 1 0.58677149 0.21206604 1.04790474 1 + C C14 1 0.18929438 0.48418615 0.85420183 1 + C C15 1 0.98997750 0.90787208 0.21587373 1 +",-154.068704375 +1743,C-92160-9421-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45461000 +_cell_length_b 4.77572000 +_cell_length_c 7.02800000 +_cell_angle_alpha 82.20500000 +_cell_angle_beta 81.87030000 +_cell_angle_gamma 79.30428000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 79.63278621 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.17644699 0.64889077 0.04492173 1 + C C1 1 0.71102307 -0.19205304 0.46686535 1 + C C2 1 0.87006670 0.47747462 0.77683336 1 + C C3 1 0.64072511 0.56539810 0.37196205 1 + C C4 1 0.75101464 0.08703093 0.35694104 1 + C C5 1 0.33657408 0.43206760 0.90566952 1 + C C6 1 0.12728960 0.95155197 0.74355478 1 + C C7 1 0.61983821 0.29633098 0.50856354 1 + C C8 1 0.42652301 0.12728489 0.02086413 1 + C C9 1 0.28896964 0.18371038 0.23432944 1 + C C10 1 0.71879094 0.78938521 0.68060402 1 + C C11 1 0.02657195 0.95757211 0.96485444 1 + C C12 1 0.19280461 0.51560018 0.24214395 1 + C C13 1 0.06601313 0.25833901 0.63395024 1 +",-154.1941192857143 +7987,C-172961-4783-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.41493000 +_cell_length_b 3.41632000 +_cell_length_c 5.41215000 +_cell_angle_alpha 98.86821000 +_cell_angle_beta 98.83194000 +_cell_angle_gamma 93.90800000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.37303547 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.80892180 0.24825513 0.07287377 1 + C C1 1 0.57134682 0.48772622 0.50501604 1 + C C2 1 0.53453060 0.93369995 0.89744922 1 + C C3 1 -0.18960899 0.73106314 0.73255977 1 + C C4 1 0.17959160 0.09958062 0.22079239 1 + C C5 1 0.32739113 0.73025626 0.07338405 1 + C C6 1 0.52666866 0.44718887 0.22562900 1 + C C7 1 1.01437937 0.45607984 0.89778179 1 + C C8 1 0.15910506 0.07985996 0.73707687 1 + C C9 1 0.27953935 0.19749222 0.50540480 1 +",-154.092769 +8021,C-28224-863-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46318000 +_cell_length_b 3.79861000 +_cell_length_c 7.36945000 +_cell_angle_alpha 90.12669000 +_cell_angle_beta 80.38326000 +_cell_angle_gamma 108.93463000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 64.20574720 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.13738833 0.20163869 0.90554778 1 + C C1 1 0.32572372 0.73553131 0.06336483 1 + C C2 1 0.73273814 0.66606181 0.18035486 1 + C C3 1 0.71832431 0.96001264 0.49807170 1 + C C4 1 1.14890107 0.91190255 0.58829587 1 + C C5 1 1.00979228 0.82722902 0.78855218 1 + C C6 1 0.54448972 0.13135615 0.02256871 1 + C C7 1 0.36890977 0.62039823 0.86375848 1 + C C8 1 0.50568046 0.24726441 0.22204284 1 + C C9 1 -0.13575209 0.04100939 0.29730946 1 +",-154.213322 +2506,C-28232-5757-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43212000 +_cell_length_b 4.25366000 +_cell_length_c 4.30464000 +_cell_angle_alpha 82.95722000 +_cell_angle_beta 80.00516000 +_cell_angle_gamma 83.81943000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.35617213 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25326811 0.47577443 1.10369600 1 + C C1 1 0.58676484 0.80996522 0.43602981 1 + C C2 1 0.69788601 0.58771067 0.21501859 1 + C C3 1 0.36457086 0.25469279 0.88139735 1 + C C4 1 1.03137115 0.92204400 0.54721139 1 + C C5 1 -0.07994807 0.14305739 0.76959796 1 +",-154.4491325 +7632,C-56475-1508-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48420000 +_cell_length_b 3.82362000 +_cell_length_c 5.98137000 +_cell_angle_alpha 59.64675000 +_cell_angle_beta 78.04467000 +_cell_angle_gamma 71.03316000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.30107644 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18543334 0.30749191 0.39356710 1 + C C1 1 0.67541497 -0.11710508 0.83828776 1 + C C2 1 0.46162776 0.25479508 0.89451498 1 + C C3 1 0.85125264 0.37068122 1.00088364 1 + C C4 1 0.96961524 0.67888348 0.45047791 1 + C C5 1 -0.20393384 1.19114387 0.28745409 1 + C C6 1 0.42344624 0.60809787 0.61545871 1 + C C7 1 0.22130525 0.95407446 0.67325431 1 +",-154.2219875 +1551,C-92160-9421-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.28224000 +_cell_length_b 3.64210000 +_cell_length_c 5.23874000 +_cell_angle_alpha 52.62387000 +_cell_angle_beta 64.11607000 +_cell_angle_gamma 65.08558000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.69120087 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53313050 0.91518002 0.26198723 1 + C C1 1 0.03619892 0.85432490 0.76204141 1 + C C2 1 0.84627715 0.06744115 0.95079999 1 + C C3 1 0.34196381 0.50972864 0.45311648 1 + C C4 1 0.34400140 1.12759449 0.45130510 1 + C C5 1 1.03816221 0.47223119 0.76024359 1 +",-154.12885166666666 +5968,C-75999-4861-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43255000 +_cell_length_b 4.31062000 +_cell_length_c 6.11025000 +_cell_angle_alpha 73.84051000 +_cell_angle_beta 81.44792000 +_cell_angle_gamma 102.15589000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.67496139 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27079370 -0.00369753 0.80483312 1 + C C1 1 0.77194959 0.74799796 0.55361844 1 + C C2 1 0.77210478 0.24828390 1.05345617 1 + C C3 1 0.77294045 0.41519467 0.21925963 1 + C C4 1 0.77229052 0.91403699 0.71991655 1 + C C5 1 0.27175078 0.16332570 0.97059152 1 + C C6 1 0.27198062 0.66372175 0.47035739 1 + C C7 1 0.27149685 0.49754925 0.30411157 1 +",-154.46613875 +5567,C-136223-1797-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48397000 +_cell_length_b 3.92581000 +_cell_length_c 6.87519000 +_cell_angle_alpha 66.19638000 +_cell_angle_beta 90.03405000 +_cell_angle_gamma 71.56911000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.55626499 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.62222168 0.15349802 0.84777274 1 + C C1 1 0.82366846 0.74591799 0.67578362 1 + C C2 1 0.20715770 -0.01600812 0.98501124 1 + C C3 1 0.80643677 0.78066472 0.44523537 1 + C C4 1 0.41308263 0.56839601 0.80162904 1 + C C5 1 0.43244604 0.53253818 0.03233908 1 + C C6 1 0.06297041 0.26973523 0.12033740 1 + C C7 1 0.17581485 0.04364063 0.35693321 1 + C C8 1 1.03371489 0.32975283 0.49202113 1 + C C9 1 0.61819069 0.16097570 0.62899556 1 +",-154.23362600000002 +6179,C-106833-6336-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47381000 +_cell_length_b 4.28124000 +_cell_length_c 4.80173000 +_cell_angle_alpha 90.02054000 +_cell_angle_beta 120.99542000 +_cell_angle_gamma 89.98058000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.59333240 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70086284 0.13633178 0.12554689 1 + C C1 1 0.07451139 0.13625113 0.49957582 1 + C C2 1 0.07440603 0.30290034 -0.00042437 1 + C C3 1 0.57451139 0.63625113 0.49957582 1 + C C4 1 1.20086284 0.63633178 0.12554689 1 + C C5 1 0.70075748 0.30298099 0.62554671 1 + C C6 1 0.20075748 0.80298099 0.62554671 1 + C C7 1 0.57440603 0.80290034 -0.00042437 1 +",-154.51992875 +6435,C-90849-4956-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48743000 +_cell_length_b 4.30129000 +_cell_length_c 4.30391000 +_cell_angle_alpha 80.46422000 +_cell_angle_beta 89.94857000 +_cell_angle_gamma 106.74786000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.42794725 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29805722 0.37897364 0.67898665 1 + C C1 1 0.79785960 0.37899875 0.17899596 1 + C C2 1 0.54807685 0.87897930 0.92921044 1 + C C3 1 0.98536937 0.75403577 0.11630279 1 + C C4 1 0.48545167 0.75401510 0.61629469 1 + C C5 1 0.73537304 0.25403915 0.86608310 1 + C C6 1 0.23517170 0.25402396 0.36607428 1 + C C7 1 1.04809815 0.87897713 0.42920687 1 +",-154.54236625 +4100,C-34613-7933-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47392000 +_cell_length_b 4.11760000 +_cell_length_c 4.28208000 +_cell_angle_alpha 90.00233000 +_cell_angle_beta 90.00190000 +_cell_angle_gamma 90.00297000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.61989164 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36592400 1.05912656 0.81532995 1 + C C1 1 0.86531153 0.68401738 0.31515669 1 + C C2 1 -0.13405922 0.18407779 -0.01799932 1 + C C3 1 0.86553141 0.05907796 0.31532235 1 + C C4 1 0.36553816 0.68406873 0.81516327 1 + C C5 1 0.36554309 0.18402343 0.48200175 1 + C C6 1 0.86554227 0.55911905 0.98182947 1 + C C7 1 0.36531417 0.55907451 0.48183254 1 +",-154.5256625 +7,C-113034-7981-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47546000 +_cell_length_b 4.78994000 +_cell_length_c 4.79740000 +_cell_angle_alpha 51.75103000 +_cell_angle_beta 89.98586000 +_cell_angle_gamma 89.95778000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.67277173 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46680910 1.02656110 0.33229266 1 + C C1 1 0.46683127 0.06310455 0.62918322 1 + C C2 1 0.96691144 0.44857127 0.75539626 1 + C C3 1 -0.03320702 0.64134941 0.20633883 1 + C C4 1 0.96666398 0.27109020 0.57634359 1 + C C5 1 0.46679395 0.69384378 0.99869043 1 + C C6 1 0.46684879 0.39572945 0.96294224 1 + C C7 1 0.96699980 0.81876273 0.38540448 1 +",-154.4087525 +1221,C-184054-4402-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47995000 +_cell_length_b 3.68752000 +_cell_length_c 4.89646000 +_cell_angle_alpha 93.01804000 +_cell_angle_beta 120.41969000 +_cell_angle_gamma 109.62088000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97793709 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17660244 0.21562813 0.18734138 1 + C C1 1 1.05306211 0.81825923 0.26296068 1 + C C2 1 0.22469524 0.30460149 0.69163966 1 + C C3 1 0.79511116 0.85885902 0.48504762 1 + C C4 1 0.67270400 0.46207735 0.56132042 1 + C C5 1 0.62407665 0.37240108 1.05642444 1 +",-154.31641316666665 +6707,C-73649-6461-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45682000 +_cell_length_b 3.66566000 +_cell_length_c 6.40418000 +_cell_angle_alpha 74.60503000 +_cell_angle_beta 90.06010000 +_cell_angle_gamma 109.65570000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.11770510 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75635602 0.39917389 0.24995768 1 + C C1 1 1.10219715 1.09366739 0.59070988 1 + C C2 1 -0.14805047 0.59473811 0.01347537 1 + C C3 1 0.47815434 0.84845683 0.67695668 1 + C C4 1 0.20518051 0.29626394 0.35519700 1 + C C5 1 0.69961751 0.28829915 0.87511121 1 + C C6 1 0.25498515 0.39995453 0.72942695 1 + C C7 1 0.47348839 -0.16012284 0.92583282 1 +",-154.28619 +7440,C-28258-8310-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.57449000 +_cell_length_b 3.64462000 +_cell_length_c 5.38500000 +_cell_angle_alpha 109.12215000 +_cell_angle_beta 63.65885000 +_cell_angle_gamma 88.85808000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.95973438 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.72402020 0.78938185 0.68671331 1 + C C1 1 0.91801464 0.38637928 0.49630867 1 + C C2 1 0.22126954 0.73341279 0.18783264 1 + C C3 1 -0.08215462 1.00171443 0.49610731 1 + C C4 1 0.22108674 0.34865914 0.18770772 1 + C C5 1 0.40959300 -0.05409319 -0.00302005 1 +",-154.0711796666667 +9876,C-134171-9685-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43242000 +_cell_length_b 4.20261000 +_cell_length_c 9.11955000 +_cell_angle_alpha 111.87966000 +_cell_angle_beta 94.74723000 +_cell_angle_gamma 90.06036000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 86.16154871 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79880104 0.48367091 1.01911053 1 + C C1 1 0.46338323 0.59704725 0.35304166 1 + C C2 1 0.05084829 0.68750110 0.68649214 1 + C C3 1 0.55103888 0.51974404 0.68578640 1 + C C4 1 -0.03661677 0.09704725 0.35304166 1 + C C5 1 0.46367974 0.26428991 0.35313003 1 + C C6 1 -0.20143764 0.15089169 1.01908268 1 + C C7 1 0.96367974 0.76428991 0.35313003 1 + C C8 1 0.29856236 0.65089169 1.01908268 1 + C C9 1 0.55084829 0.18750110 0.68649214 1 + C C10 1 1.05103888 1.01974404 0.68578640 1 + C C11 1 0.29880104 0.98367091 1.01911053 1 +",-154.45355583333333 +1250,C-75997-4752-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.66702000 +_cell_length_b 4.67672000 +_cell_length_c 3.77795000 +_cell_angle_alpha 72.37786000 +_cell_angle_beta 77.55787000 +_cell_angle_gamma 89.56012000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 60.18441415 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.50612528 0.97271164 0.62978225 1 + C C1 1 0.66638371 0.26214206 0.46805228 1 + C C2 1 0.98004564 -0.05472368 0.14981781 1 + C C3 1 0.69256509 0.78373411 0.44243178 1 + C C4 1 0.21388938 0.81245201 0.91817798 1 + C C5 1 -0.02462263 0.25838611 1.15503356 1 + C C6 1 0.21861332 0.50003647 0.91253763 1 + C C7 1 0.52904170 0.49525028 0.60085590 1 +",-154.20857125 +8265,C-40095-5757-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46366000 +_cell_length_b 3.39279000 +_cell_length_c 5.28789000 +_cell_angle_alpha 93.30115000 +_cell_angle_beta 90.00827000 +_cell_angle_gamma 111.17178000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.13757564 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.23861296 0.60958054 0.37661668 1 + C C1 1 0.87193175 0.86774453 0.77748238 1 + C C2 1 0.09987667 0.32080657 0.84834881 1 + C C3 1 0.27854189 0.68036145 0.65163329 1 + C C4 1 0.69308659 0.50857339 0.97459548 1 + C C5 1 0.72195424 0.57551272 0.24966415 1 +",-154.16841466666668 +2253,C-28242-4049-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.21964000 +_cell_length_b 2.48028000 +_cell_length_c 3.68915000 +_cell_angle_alpha 109.67281000 +_cell_angle_beta 104.86498000 +_cell_angle_gamma 90.00683000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98081560 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26054255 0.04658454 0.74034665 1 + C C1 1 0.48216380 0.56577824 0.77924046 1 + C C2 1 0.68876511 0.79063536 0.22519221 1 + C C3 1 0.05390996 0.82391460 0.29477764 1 + C C4 1 0.55771537 0.36879346 0.38147900 1 + C C5 1 0.18464851 0.24554860 0.13762035 1 +",-154.30972066666666 +9400,C-176639-8613-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44939000 +_cell_length_b 6.16201000 +_cell_length_c 6.43184000 +_cell_angle_alpha 84.81254000 +_cell_angle_beta 90.05709000 +_cell_angle_gamma 87.49484000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 96.58562857 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.91176388 0.52379743 0.95006353 1 + C C1 1 0.91574392 0.48119889 0.72682605 1 + C C2 1 0.40123547 0.60388447 0.25911800 1 + C C3 1 1.41020074 0.54230665 0.05206597 1 + C C4 1 -0.03757790 0.09666349 0.48670392 1 + C C5 1 -0.09959266 0.68789655 0.57490710 1 + C C6 1 -0.03891825 0.05513653 0.26338056 1 + C C7 1 0.45018319 0.21187838 0.54168213 1 + C C8 1 0.46452716 -0.01623355 0.95262715 1 + C C9 1 0.42999505 0.36703177 0.67085454 1 + C C10 1 0.96812253 0.94211906 0.85714934 1 + C C11 1 0.89696758 0.64420794 0.35555350 1 + C C12 1 0.96803039 0.89084793 0.64013658 1 + C C13 1 0.46070942 0.04411934 0.15960812 1 +",-154.15301357142857 +4117,C-136227-7658-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48051000 +_cell_length_b 3.68910000 +_cell_length_c 4.21835000 +_cell_angle_alpha 104.80038000 +_cell_angle_beta 90.00178000 +_cell_angle_gamma 109.65161000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99009432 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.65817243 0.76642515 0.96555719 1 + C C1 1 0.08014453 0.61001808 0.09673951 1 + C C2 1 0.53817188 0.52393808 0.59276333 1 + C C3 1 0.11679843 0.68111738 0.46187621 1 + C C4 1 -0.14067718 0.16467400 0.89044691 1 + C C5 1 0.33960921 1.12638151 0.66820484 1 +",-154.30849266666667 +5604,C-136255-5449-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42991000 +_cell_length_b 3.38317000 +_cell_length_c 5.81268000 +_cell_angle_alpha 83.98003000 +_cell_angle_beta 88.87484000 +_cell_angle_gamma 66.83227000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.67687478 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77541275 0.60231249 0.71107779 1 + C C1 1 1.10878555 0.93554819 0.37771561 1 + C C2 1 0.55193325 0.04852657 0.26635505 1 + C C3 1 0.88505465 0.38200333 0.93307626 1 + C C4 1 0.44180798 0.26920271 0.04449973 1 + C C5 1 0.21871993 0.71502249 0.59961795 1 +",-154.44000333333335 +9404,C-13665-1988-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50195000 +_cell_length_b 2.47034000 +_cell_length_c 7.78838000 +_cell_angle_alpha 89.99846000 +_cell_angle_beta 89.63699000 +_cell_angle_gamma 90.04280000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.13640492 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71055107 0.86876968 0.65091865 1 + C C1 1 0.71094791 0.86878797 1.02173830 1 + C C2 1 0.21537273 0.36862809 0.42179745 1 + C C3 1 0.70923269 0.36881492 0.93319724 1 + C C4 1 0.70872132 0.36878352 0.75288163 1 + C C5 1 0.71701494 0.36859289 0.30425544 1 + C C6 1 0.21385987 0.86868774 0.53314194 1 + C C7 1 0.71642276 -0.13140493 0.20226965 1 +",-154.2398375 +8353,C-96690-1826-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50937000 +_cell_length_b 4.39498000 +_cell_length_c 7.66569000 +_cell_angle_alpha 83.69176000 +_cell_angle_beta 75.60214000 +_cell_angle_gamma 76.84357000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 79.61012941 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29627223 0.40892139 0.29071574 1 + C C1 1 1.10703285 0.94122935 0.26012111 1 + C C2 1 0.75067308 0.80948353 0.86169911 1 + C C3 1 0.16809476 0.49212391 0.45653320 1 + C C4 1 0.50142963 0.16255503 0.90257524 1 + C C5 1 0.36246775 0.72783837 0.75354667 1 + C C6 1 0.54595550 0.36360464 0.72526241 1 + C C7 1 0.20175629 0.65501175 0.15288156 1 + C C8 1 1.00079535 0.83982839 0.46629856 1 + C C9 1 0.76831726 0.60505144 0.03583100 1 + C C10 1 1.17493519 0.28115043 0.61729350 1 + C C11 1 0.59933203 0.12409735 0.20730132 1 + C C12 1 0.86565799 0.25008776 1.00802581 1 + C C13 1 0.38469580 0.93186057 0.57202867 1 +",-154.21083714285714 +6485,C-142746-5299-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.05261000 +_cell_length_b 2.42946000 +_cell_length_c 8.90986000 +_cell_angle_alpha 112.73045000 +_cell_angle_beta 102.98628000 +_cell_angle_gamma 70.22628000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.01432986 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79497130 0.29919033 0.74952978 1 + C C1 1 0.88067917 0.88152883 0.83275181 1 + C C2 1 0.29140704 0.80117206 0.25008112 1 + C C3 1 0.63191712 1.13154097 0.58280997 1 + C C4 1 1.03998684 0.05129056 -0.00003627 1 + C C5 1 0.12464232 0.63408513 0.08314851 1 + C C6 1 0.37765197 0.38317881 0.33309324 1 + C C7 1 0.54658324 0.54892272 0.49961315 1 +",-154.44298375 +5208,C-13897-9657-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47515000 +_cell_length_b 4.24856000 +_cell_length_c 3.72233000 +_cell_angle_alpha 64.03555000 +_cell_angle_beta 90.03707000 +_cell_angle_gamma 90.02015000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.19245546 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25382547 0.81522461 0.93258989 1 + C C1 1 0.75386981 0.31449488 0.38735501 1 + C C2 1 0.25390297 0.53737731 0.36751738 1 + C C3 1 0.75370731 0.31433402 0.97902772 1 + C C4 1 0.25391159 0.53686449 0.77607829 1 + C C5 1 0.75379584 0.03649990 0.82183171 1 +",-154.28546516666668 +7136,C-189738-7344-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43941000 +_cell_length_b 6.40969000 +_cell_length_c 8.64321000 +_cell_angle_alpha 132.10126000 +_cell_angle_beta 89.98964000 +_cell_angle_gamma 100.97332000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 96.91990628 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.94868441 0.53186217 0.73453873 1 + C C1 1 0.74313652 0.15206998 0.73870026 1 + C C2 1 0.39434413 0.45724390 0.06833116 1 + C C3 1 0.79707270 0.24262669 0.50815524 1 + C C4 1 0.95654394 0.57994738 0.17436191 1 + C C5 1 0.07402625 0.81039539 0.40831557 1 + C C6 1 0.63419373 -0.09409623 0.05938904 1 + C C7 1 0.97105036 0.60265792 0.43579241 1 + C C8 1 0.28493442 0.23449975 0.84553559 1 + C C9 1 0.41771210 0.49533278 0.43281563 1 + C C10 1 0.51564704 0.66505580 0.83738532 1 + C C11 1 0.29314143 0.23477177 0.40301030 1 + C C12 1 0.66910966 0.99839442 0.50921714 1 + C C13 1 0.18379629 0.00485210 0.16844250 1 +",-154.28025357142857 +8037,C-193932-9509-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49146000 +_cell_length_b 3.59376000 +_cell_length_c 4.35359000 +_cell_angle_alpha 95.70407000 +_cell_angle_beta 106.61224000 +_cell_angle_gamma 69.66744000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.02632744 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36431101 0.62202338 0.14412178 1 + C C1 1 0.55234880 0.62199730 0.52022341 1 + C C2 1 0.44654941 0.25132477 0.93828055 1 + C C3 1 0.92264159 -0.11935020 0.52020952 1 + C C4 1 0.84040319 0.25134841 0.72605076 1 + C C5 1 0.73460380 0.88067588 0.14410789 1 +",-154.19817483333333 +8435,C-80150-2770-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43281000 +_cell_length_b 3.11451000 +_cell_length_c 8.38313000 +_cell_angle_alpha 93.76126000 +_cell_angle_beta 89.99964000 +_cell_angle_gamma 113.35992000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.16350018 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76376408 0.28344846 0.26914630 1 + C C1 1 0.76182448 0.27993939 0.60297382 1 + C C2 1 0.27141678 0.29794754 0.35284027 1 + C C3 1 0.23069918 0.22503780 0.85131103 1 + C C4 1 0.73855723 0.23963081 0.76818921 1 + C C5 1 0.27086971 0.29719540 0.51993935 1 + C C6 1 0.23123195 0.22663260 0.01793578 1 + C C7 1 0.73880669 0.24073772 0.10168473 1 +",-154.4615475 +7896,C-136387-2750-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48240000 +_cell_length_b 4.66929000 +_cell_length_c 12.51338000 +_cell_angle_alpha 88.71628000 +_cell_angle_beta 107.30959000 +_cell_angle_gamma 122.12324000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 115.60862469 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19031245 0.36885546 0.87446967 1 + C C1 1 0.23989563 0.98259297 0.16625346 1 + C C2 1 -0.10265497 0.79595659 0.72777736 1 + C C3 1 0.60657638 0.22547604 0.91453812 1 + C C4 1 0.97337021 1.21577117 0.16658597 1 + C C5 1 -0.06897275 0.30357210 0.74459799 1 + C C6 1 0.16015046 0.86185884 0.85915062 1 + C C7 1 0.63125422 0.07509086 0.36553567 1 + C C8 1 1.16271884 0.76514152 0.25985542 1 + C C9 1 0.17856915 0.12716921 0.69368967 1 + C C10 1 -0.02250754 0.92319577 1.03117578 1 + C C11 1 0.60379576 0.73093678 0.90917776 1 + C C12 1 0.70434360 0.14691999 0.03325690 1 + C C13 1 -0.21649747 0.42094314 0.56764723 1 + C C14 1 1.38157294 0.32550422 0.36536701 1 + C C15 1 0.59236496 -0.12493069 0.47133166 1 + C C16 1 0.14978050 0.60528704 0.68960567 1 + C C17 1 0.42538795 0.52755966 0.25994585 1 + C C18 1 -0.15095489 0.63257934 0.47085217 1 + C C19 1 0.04973827 0.18515337 0.56901634 1 +",-154.211338 +3513,C-102881-6389-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51363000 +_cell_length_b 4.57742000 +_cell_length_c 6.39218000 +_cell_angle_alpha 97.97624000 +_cell_angle_beta 99.61874000 +_cell_angle_gamma 78.04640000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 70.52684084 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02831538 0.47756811 0.62732769 1 + C C1 1 0.47842992 0.15446974 0.18704533 1 + C C2 1 0.06364657 1.05834401 0.29550572 1 + C C3 1 1.12443225 0.15123392 0.53719160 1 + C C4 1 0.23743472 0.48005307 0.12475831 1 + C C5 1 0.61010454 0.10328343 -0.03517506 1 + C C6 1 0.63955916 0.89539678 0.80374627 1 + C C7 1 0.21714687 0.71264797 0.31580749 1 + C C8 1 0.70408109 0.98638187 0.59769410 1 + C C9 1 0.57443299 0.56942606 0.76884354 1 + C C10 1 0.79592703 0.69156481 0.45420332 1 + C C11 1 0.68376778 0.43122052 0.97992869 1 +",-154.08629083333332 +1871,C-189720-7233-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47229000 +_cell_length_b 3.23221000 +_cell_length_c 6.17439000 +_cell_angle_alpha 57.04575000 +_cell_angle_beta 78.43900000 +_cell_angle_gamma 67.52828000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 38.25543597 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.90993222 0.39620734 0.33634659 1 + C C1 1 0.40014939 0.00405383 0.74556160 1 + C C2 1 0.72378336 -0.01416008 0.11680272 1 + C C3 1 0.40922158 1.24424134 0.48929424 1 + C C4 1 0.89965972 0.85171766 0.89853849 1 + C C5 1 1.08588643 0.26185961 0.11798247 1 +",-154.2517395 +9998,C-41298-1814-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51672000 +_cell_length_b 3.51709000 +_cell_length_c 3.31837000 +_cell_angle_alpha 90.00491000 +_cell_angle_beta 90.00005000 +_cell_angle_gamma 119.97962000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.55214939 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.92752482 0.29102119 0.21160615 1 + C C1 1 0.39133887 0.52282359 0.37790804 1 + C C2 1 0.62343045 -0.01362998 0.54362330 1 + C C3 1 0.39149399 0.21810811 0.71147068 1 + C C4 1 0.69576859 0.52264652 0.04353518 1 + C C5 1 0.92744077 0.98624018 0.87789906 1 +",-154.41064933333334 +6535,C-157672-8945-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.82696000 +_cell_length_b 4.25980000 +_cell_length_c 5.34739000 +_cell_angle_alpha 77.77210000 +_cell_angle_beta 83.16413000 +_cell_angle_gamma 65.95081000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 77.74825479 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.15047491 0.66511018 0.25314669 1 + C C1 1 0.92208641 1.02223952 0.71636595 1 + C C2 1 0.77273813 0.31720867 0.25613431 1 + C C3 1 0.61833239 0.17243772 0.49650404 1 + C C4 1 0.00546199 0.33303975 0.75975914 1 + C C5 1 0.47969489 0.92029166 0.40571156 1 + C C6 1 0.30922001 0.18320291 0.97911373 1 + C C7 1 0.44671583 0.43559915 1.06905170 1 + C C8 1 0.77611679 0.69053491 0.22149580 1 + C C9 1 0.32036089 0.74782883 0.63601454 1 + C C10 1 0.60700570 0.60761865 0.83917494 1 + C C11 1 0.67666346 0.88230070 -0.06753762 1 + C C12 1 0.15420842 0.03822821 0.21843266 1 + C C13 1 0.25013918 0.47339353 0.54293249 1 +",-154.23741285714286 +1660,C-136204-3885-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47770000 +_cell_length_b 2.47800000 +_cell_length_c 6.77758000 +_cell_angle_alpha 89.96990000 +_cell_angle_beta 111.41293000 +_cell_angle_gamma 120.03092000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.67146349 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78845253 0.60033066 0.08685935 1 + C C1 1 0.56547810 -0.01130891 0.17021631 1 + C C2 1 0.67174333 0.54249256 0.50092787 1 + C C3 1 1.00962199 0.71172684 0.75184240 1 + C C4 1 0.45522526 0.43442009 0.83596508 1 + C C5 1 0.89313070 0.15301826 0.41744278 1 +",-154.53436833333333 +221,C-157701-8688-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43278000 +_cell_length_b 3.78330000 +_cell_length_c 4.91638000 +_cell_angle_alpha 85.69225000 +_cell_angle_beta 103.88323000 +_cell_angle_gamma 90.81803000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.80372301 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.08409233 0.96279690 0.77930134 1 + C C1 1 0.58257047 0.29616866 0.11262271 1 + C C2 1 1.02866048 0.18354650 0.00308833 1 + C C3 1 0.24925103 0.62935808 0.44591111 1 + C C4 1 0.69533363 0.51677569 0.33636096 1 + C C5 1 0.36198213 0.85011647 0.66970914 1 +",-154.47211383333334 +8945,C-9606-4988-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50381000 +_cell_length_b 4.80590000 +_cell_length_c 6.30016000 +_cell_angle_alpha 101.67339000 +_cell_angle_beta 78.38660000 +_cell_angle_gamma 105.19620000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 70.75901691 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19999912 0.94904019 0.30314266 1 + C C1 1 0.38100000 0.54743284 0.53721681 1 + C C2 1 0.36744202 0.86169894 0.88049632 1 + C C3 1 0.64943675 0.38594249 0.83490931 1 + C C4 1 0.46701254 0.16769487 -0.01948191 1 + C C5 1 1.10101164 1.00595818 0.56065509 1 + C C6 1 0.38271265 0.21798537 0.20191581 1 + C C7 1 0.65044029 0.76385243 0.21228740 1 + C C8 1 -0.24764183 0.70790561 -0.04473876 1 + C C9 1 1.20077734 0.32750533 0.68066300 1 + C C10 1 0.48426293 0.85274174 0.63711575 1 + C C11 1 0.46383726 0.49655980 0.31582122 1 +",-154.27129583333334 +5379,C-9603-8567-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.75191000 +_cell_length_b 3.42343000 +_cell_length_c 6.13399000 +_cell_angle_alpha 116.76189000 +_cell_angle_beta 110.69416000 +_cell_angle_gamma 103.47038000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.10929691 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.99122701 0.79478078 0.49424945 1 + C C1 1 0.35752326 0.25554141 0.72907381 1 + C C2 1 0.62872749 0.79492464 0.49391643 1 + C C3 1 0.89144791 0.33659546 0.26132269 1 + C C4 1 0.72852429 0.25304574 0.72681191 1 + C C5 1 0.42774923 1.03745816 0.11256988 1 + C C6 1 0.19217415 0.55193094 0.87571021 1 + C C7 1 0.26231515 0.33390177 0.25936971 1 +",-154.07567125 +7551,C-102757-2964-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44609000 +_cell_length_b 6.09683000 +_cell_length_c 8.16860000 +_cell_angle_alpha 93.45580000 +_cell_angle_beta 91.39944000 +_cell_angle_gamma 101.63891000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 119.01634315 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46844366 0.20281138 0.92311547 1 + C C1 1 0.02410331 0.72557440 0.18134777 1 + C C2 1 0.55796207 0.77198133 0.73844081 1 + C C3 1 0.38378604 0.15708298 0.74713222 1 + C C4 1 0.87200451 0.45531437 0.57143496 1 + C C5 1 1.13675402 0.90490528 0.69621914 1 + C C6 1 1.02499351 0.71632210 0.00290126 1 + C C7 1 0.98764987 0.22171501 1.00448886 1 + C C8 1 1.03850876 0.25741194 0.17558425 1 + C C9 1 0.52756478 0.73248217 0.26745260 1 + C C10 1 0.92952351 0.24286087 0.66426311 1 + C C11 1 0.52497004 0.71970867 0.91650332 1 + C C12 1 0.55863727 0.27725770 0.25730557 1 + C C13 1 -0.37539251 0.26901115 0.43277214 1 + C C14 1 0.52494363 0.77780002 0.45105070 1 + C C15 1 0.44617951 0.59609312 0.58344339 1 + C C16 1 0.07759968 0.90862551 0.50783261 1 + C C17 1 0.06381094 0.15083331 0.49175852 1 +",-154.16737944444446 +5121,C-73615-2489-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42976000 +_cell_length_b 4.68358000 +_cell_length_c 5.66762000 +_cell_angle_alpha 108.26089000 +_cell_angle_beta 101.09371000 +_cell_angle_gamma 103.75079000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.94897218 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22434964 0.16408191 0.98243527 1 + C C1 1 0.72120306 0.74445823 0.39656609 1 + C C2 1 0.72456862 0.91397850 0.23257313 1 + C C3 1 0.72383137 0.41346403 0.73171021 1 + C C4 1 0.22392206 0.66320722 0.48171795 1 + C C5 1 0.22161201 0.49519758 0.64704705 1 + C C6 1 0.72240230 0.24619614 -0.10191260 1 + C C7 1 0.22197435 0.99542839 1.14757490 1 +",-154.44281625 +3530,C-134216-4713-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.03498000 +_cell_length_b 2.43067000 +_cell_length_c 8.74425000 +_cell_angle_alpha 106.19809000 +_cell_angle_beta 69.98093000 +_cell_angle_gamma 93.16328000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.14493676 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67863639 0.08782871 1.03259308 1 + C C1 1 0.68717573 0.00400897 0.44816775 1 + C C2 1 0.67916219 0.58826142 0.53268690 1 + C C3 1 0.69218329 0.83719101 0.28100950 1 + C C4 1 0.66478896 0.75504527 0.70069867 1 + C C5 1 0.66056476 0.33914963 0.78485799 1 + C C6 1 0.69180549 0.25333319 0.19736188 1 + C C7 1 0.67201498 0.50433310 0.94973553 1 +",-154.44681125 +1362,C-130526-2423-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48126000 +_cell_length_b 3.74201000 +_cell_length_c 5.36218000 +_cell_angle_alpha 134.18654000 +_cell_angle_beta 89.95073000 +_cell_angle_gamma 90.00598000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.70117753 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56373168 0.44798938 0.15982088 1 + C C1 1 1.06366595 0.21856210 0.15960922 1 + C C2 1 0.56357731 0.42034168 0.86436660 1 + C C3 1 0.56375364 0.01011993 0.45502648 1 + C C4 1 0.06362820 0.65671853 0.86419624 1 + C C5 1 0.06377892 0.24680309 0.45459218 1 +",-154.15588616666668 +7667,C-141045-9787-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43623000 +_cell_length_b 5.23817000 +_cell_length_c 6.06877000 +_cell_angle_alpha 100.95503000 +_cell_angle_beta 119.48772000 +_cell_angle_gamma 95.76404000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 64.45771324 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09021870 0.58219722 0.49679225 1 + C C1 1 0.79476076 0.86826659 0.13782240 1 + C C2 1 0.62730576 1.01431782 0.92905823 1 + C C3 1 0.28927306 0.37749607 0.64663256 1 + C C4 1 0.41848536 -0.16556239 0.25603699 1 + C C5 1 0.65432325 0.38459817 0.23352403 1 + C C6 1 -0.08380681 1.00041824 0.75790150 1 + C C7 1 0.64687515 0.75610646 0.51244635 1 + C C8 1 0.98797915 0.27788464 0.12789134 1 + C C9 1 0.81622132 0.25992369 0.68096235 1 +",-154.13277 +5593,C-134216-4713-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45388000 +_cell_length_b 5.61736000 +_cell_length_c 5.61378000 +_cell_angle_alpha 93.16155000 +_cell_angle_beta 64.01457000 +_cell_angle_gamma 64.07371000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 59.57437988 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02717263 0.53171535 0.90649088 1 + C C1 1 0.26369180 0.24143475 0.46105029 1 + C C2 1 0.26389785 0.42632279 0.27531155 1 + C C3 1 1.02641995 0.87249238 0.56572230 1 + C C4 1 0.89964181 0.43626440 0.12995392 1 + C C5 1 0.66159068 0.72727775 0.57583952 1 + C C6 1 -0.10074193 0.09616065 0.47097789 1 + C C7 1 0.66265791 0.54183072 0.76110036 1 +",-154.1549425 +7776,C-134208-315-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47080000 +_cell_length_b 4.78546000 +_cell_length_c 7.27035000 +_cell_angle_alpha 104.06870000 +_cell_angle_beta 100.45130000 +_cell_angle_gamma 119.19444000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.07251798 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67463709 0.81235261 0.40222640 1 + C C1 1 0.10515158 0.20865262 0.09292025 1 + C C2 1 0.27108875 0.95390652 0.34155749 1 + C C3 1 0.62959645 0.28818010 -0.00222244 1 + C C4 1 0.16614650 0.65053344 0.00637592 1 + C C5 1 0.29605624 0.21559436 0.77431662 1 + C C6 1 -0.17443350 0.84145512 0.62619470 1 + C C7 1 0.30000624 0.42565191 0.31410286 1 + C C8 1 0.91221298 0.85468739 0.10273999 1 + C C9 1 0.99642998 0.44404406 0.77813107 1 + C C10 1 1.11968925 0.62131652 0.62856581 1 + C C11 1 0.74934694 0.34000357 0.40870523 1 +",-154.17687083333334 +2236,C-107752-5318-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48743000 +_cell_length_b 3.87789000 +_cell_length_c 7.12612000 +_cell_angle_alpha 86.01934000 +_cell_angle_beta 100.04420000 +_cell_angle_gamma 89.99319000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.51637389 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.52126452 0.33791923 0.19751111 1 + C C1 1 0.84804528 0.62166533 0.85520275 1 + C C2 1 0.23438203 0.30280779 0.63676680 1 + C C3 1 0.43080780 0.10114096 1.01783990 1 + C C4 1 0.93150280 0.85875646 1.01911998 1 + C C5 1 0.70546393 0.13674060 0.57763680 1 + C C6 1 0.60268531 0.05650492 0.36283650 1 + C C7 1 0.34637899 0.38287560 0.85216821 1 + C C8 1 1.02068561 0.58065151 0.19616839 1 + C C9 1 0.10127754 0.81854263 0.35975286 1 + C C10 1 1.19855712 0.65644913 0.56170852 1 + C C11 1 -0.25621383 0.78347195 0.65368989 1 +",-154.32447916666666 +1248,C-145329-3191-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45220000 +_cell_length_b 4.51084000 +_cell_length_c 7.05632000 +_cell_angle_alpha 81.00646000 +_cell_angle_beta 110.35649000 +_cell_angle_gamma 105.76447000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 70.26068006 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.94793004 0.32003078 0.34735829 1 + C C1 1 0.29995503 0.30692609 0.70797690 1 + C C2 1 1.03354176 0.10994568 0.53864111 1 + C C3 1 0.15810843 0.67694613 0.38127807 1 + C C4 1 0.16860741 0.63576685 0.91028803 1 + C C5 1 0.28973584 0.23556995 0.23131864 1 + C C6 1 0.46554797 0.18897169 0.93128459 1 + C C7 1 1.06868684 0.88732369 0.18585264 1 + C C8 1 0.12290310 0.33714790 0.01417725 1 + C C9 1 -0.17218438 0.76185681 0.50915187 1 + C C10 1 0.90653711 0.53805124 0.69945486 1 + C C11 1 0.42289663 0.87923960 0.04303734 1 +",-154.12022333333334 +9088,C-184058-8674-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48140000 +_cell_length_b 3.68973000 +_cell_length_c 4.89494000 +_cell_angle_alpha 67.05427000 +_cell_angle_beta 59.53727000 +_cell_angle_gamma 70.34339000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.02588021 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.84589554 0.48767982 0.21139969 1 + C C1 1 0.15854149 1.00471755 0.63998405 1 + C C2 1 0.82873390 0.93277787 0.00517828 1 + C C3 1 0.14244403 0.45003792 0.43362345 1 + C C4 1 0.11966482 0.08990268 0.13601752 1 + C C5 1 -0.13195289 0.84822336 0.50866441 1 +",-154.31216933333334 +6732,C-152591-5216-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37845000 +_cell_length_b 3.42014000 +_cell_length_c 4.23965000 +_cell_angle_alpha 77.23388000 +_cell_angle_beta 77.76896000 +_cell_angle_gamma 64.91018000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.88026263 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.80463724 -0.13863028 0.71213259 1 + C C1 1 0.53396919 0.81892752 1.01873239 1 + C C2 1 0.59091239 0.26162098 0.52152245 1 + C C3 1 1.19072803 0.47648203 0.71228972 1 + C C4 1 0.74871521 0.41883431 0.20921144 1 + C C5 1 0.14950345 0.20441985 1.01891051 1 +",-154.1021795 +9280,C-184040-7075-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46312000 +_cell_length_b 3.39408000 +_cell_length_c 5.28790000 +_cell_angle_alpha 86.51638000 +_cell_angle_beta 89.96682000 +_cell_angle_gamma 68.72421000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.10696717 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22166311 1.09687785 0.85656826 1 + C C1 1 0.67293964 0.19726577 0.45462610 1 + C C2 1 0.25902574 0.02729777 0.13164990 1 + C C3 1 1.07890774 0.38525704 0.32808667 1 + C C4 1 -0.29467450 1.13032892 0.72967546 1 + C C5 1 0.85345167 0.83884975 0.25728502 1 +",-154.16437416666668 +5937,C-76004-9092-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.70161000 +_cell_length_b 4.94093000 +_cell_length_c 4.20289000 +_cell_angle_alpha 98.58947000 +_cell_angle_beta 68.58177000 +_cell_angle_gamma 57.05474000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 53.76724448 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.99221982 0.37264753 0.48112123 1 + C C1 1 0.08932934 0.79151428 0.92149162 1 + C C2 1 0.79159380 1.13020025 0.89241916 1 + C C3 1 0.51174307 0.45461561 0.55313869 1 + C C4 1 0.60854478 0.12749980 0.62106835 1 + C C5 1 0.03041301 0.79022100 0.25301300 1 + C C6 1 0.32851057 0.45161671 0.28207530 1 + C C7 1 0.12796580 0.20918262 0.69369046 1 +",-154.08826 +3357,C-184068-6075-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47977000 +_cell_length_b 3.68669000 +_cell_length_c 4.88874000 +_cell_angle_alpha 93.00683000 +_cell_angle_beta 120.40573000 +_cell_angle_gamma 109.59399000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.93033550 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43319651 0.69648363 1.22795140 1 + C C1 1 0.31041892 0.29930019 0.30374815 1 + C C2 1 0.05192754 0.33896694 0.52592430 1 + C C3 1 0.48135363 0.78482820 0.73227262 1 + C C4 1 -0.07121073 -0.05871722 0.60167565 1 + C C5 1 0.88162703 0.85382887 0.09731647 1 +",-154.30983066666667 +9200,C-157672-8945-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.67278000 +_cell_length_b 5.47210000 +_cell_length_c 4.81535000 +_cell_angle_alpha 48.18517000 +_cell_angle_beta 94.61146000 +_cell_angle_gamma 118.44742000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.02280265 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83596179 0.13319278 0.76449649 1 + C C1 1 0.77933037 0.07593574 0.32323944 1 + C C2 1 0.43409177 0.72990071 -0.02273210 1 + C C3 1 1.04878788 0.34610334 0.36020697 1 + C C4 1 0.39365070 0.69245891 0.70637245 1 + C C5 1 -0.00797011 0.28910712 0.91875266 1 +",-154.09796183333333 +5598,C-137379-9907-58,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.35885000 +_cell_length_b 3.41104000 +_cell_length_c 11.35136000 +_cell_angle_alpha 85.72926000 +_cell_angle_beta 85.75670000 +_cell_angle_gamma 90.48115000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C22 +_cell_volume 129.32519971 +_cell_formula_units_Z 22 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87387961 0.75858007 1.08142332 1 + C C1 1 1.03050528 0.10270323 0.75024354 1 + C C2 1 0.60996857 0.33779059 0.47117366 1 + C C3 1 0.69401971 0.77112180 0.75000077 1 + C C4 1 -0.32115793 0.89510294 0.19678972 1 + C C5 1 0.56027935 0.60976969 1.00648602 1 + C C6 1 0.74748558 0.79896151 0.61515229 1 + C C7 1 0.95255178 0.46794072 0.81313852 1 + C C8 1 0.14198756 0.68106917 0.34497213 1 + C C9 1 1.05933841 0.10827886 1.00665406 1 + C C10 1 0.42649962 0.97581214 0.54070773 1 + C C11 1 0.34349547 0.22783565 0.19669212 1 + C C12 1 -0.00964354 1.04101088 0.27618063 1 + C C13 1 0.20608485 0.42112760 0.08120040 1 + C C14 1 0.29893790 0.81586585 0.81418797 1 + C C15 1 -0.19509812 0.36769503 0.34487941 1 + C C16 1 0.49234834 0.54318180 0.26821492 1 + C C17 1 0.41090350 -0.03918579 0.93228185 1 + C C18 1 0.74672346 0.29801213 0.93182600 1 + C C19 1 1.06950915 0.11469804 0.61524428 1 + C C20 1 0.92220575 0.47244364 0.54924360 1 + C C21 1 0.27510031 0.64749635 0.47141947 1 +",-154.31875636363637 +2873,C-145323-1843-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.28408000 +_cell_length_b 3.28390000 +_cell_length_c 4.30252000 +_cell_angle_alpha 89.99885000 +_cell_angle_beta 89.99823000 +_cell_angle_gamma 81.50396000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.89171540 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53638610 0.57405136 0.64869268 1 + C C1 1 0.39909120 0.71138721 0.32813901 1 + C C2 1 0.30578954 0.34272205 0.14863533 1 + C C3 1 0.89920881 0.21157997 0.64865997 1 + C C4 1 0.66785142 -0.02001155 0.14865736 1 + C C5 1 0.16807637 0.48020894 0.82813130 1 + C C6 1 1.03625669 0.07382735 0.32810643 1 + C C7 1 0.80603496 0.84292077 0.82814281 1 +",-154.325115 +516,C-53797-7447-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48835000 +_cell_length_b 2.48747000 +_cell_length_c 6.57806000 +_cell_angle_alpha 79.03300000 +_cell_angle_beta 112.25540000 +_cell_angle_gamma 120.03913000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.62157615 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59963456 0.10573840 0.24436557 1 + C C1 1 1.01622210 0.77234542 0.32759186 1 + C C2 1 0.26630122 0.77240507 0.57769890 1 + C C3 1 0.34955543 1.10567876 0.99425853 1 + C C4 1 0.93296789 0.43907174 0.91103224 1 + C C5 1 0.68288876 0.43901209 0.66092520 1 +",-154.54243566666665 +1113,C-184064-8186-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.55030000 +_cell_length_b 2.45986000 +_cell_length_c 6.29866000 +_cell_angle_alpha 101.07056000 +_cell_angle_beta 103.24784000 +_cell_angle_gamma 90.94754000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 37.67073912 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10077575 0.30437676 0.85759936 1 + C C1 1 0.92750252 0.62514451 0.49650197 1 + C C2 1 0.70023869 0.38512247 1.01752683 1 + C C3 1 0.76825887 0.95187010 0.14875421 1 + C C4 1 0.03273417 0.73837437 0.72650726 1 + C C5 1 -0.12628389 0.06560529 0.37877477 1 +",-154.18200016666665 +8865,C-102905-3681-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42937000 +_cell_length_b 5.70596000 +_cell_length_c 6.41366000 +_cell_angle_alpha 83.79141000 +_cell_angle_beta 79.21036000 +_cell_angle_gamma 100.99255000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 84.77208388 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.54915202 0.90653079 0.54324298 1 + C C1 1 0.77371332 0.90827881 0.09870214 1 + C C2 1 0.94075752 0.40884730 0.26523490 1 + C C3 1 0.27399301 0.40935138 0.59857361 1 + C C4 1 0.21640729 -0.09311500 0.20951344 1 + C C5 1 0.88207327 0.90647397 0.87667349 1 + C C6 1 0.71632032 0.40744646 0.70944072 1 + C C7 1 0.43990459 0.90832348 0.76528441 1 + C C8 1 0.38259151 0.40654127 0.37668760 1 + C C9 1 0.60760422 0.40967548 0.93141306 1 + C C10 1 0.10739030 0.90868023 0.43151207 1 + C C11 1 1.04909244 0.40694634 0.04323568 1 +",-154.42552583333332 +7957,C-130532-5775-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.72806000 +_cell_length_b 3.72775000 +_cell_length_c 3.72671000 +_cell_angle_alpha 109.46063000 +_cell_angle_beta 70.52303000 +_cell_angle_gamma 70.50613000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.86005271 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43686302 0.05970467 0.45443577 1 + C C1 1 -0.06268693 0.80941116 0.20367292 1 + C C2 1 0.18726712 0.30959019 0.95386532 1 + C C3 1 0.18732415 0.80947072 0.45378751 1 + C C4 1 0.93662696 0.06002753 0.95448484 1 + C C5 1 0.43717269 0.30953353 0.20378444 1 +",-154.08246116666666 +661,C-13647-2599-58,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.14117000 +_cell_length_b 4.56073000 +_cell_length_c 4.70047000 +_cell_angle_alpha 92.27664000 +_cell_angle_beta 106.54507000 +_cell_angle_gamma 62.99298000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.19444396 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.84322510 -0.10030888 0.46441570 1 + C C1 1 0.17507816 0.56608004 0.46523414 1 + C C2 1 0.34481617 0.89951874 -0.03596069 1 + C C3 1 0.59302372 0.39960371 0.71443419 1 + C C4 1 0.67667206 0.56585887 0.96502600 1 + C C5 1 -0.07518520 0.06591852 0.71544173 1 + C C6 1 0.09484690 0.39959307 0.21408573 1 + C C7 1 0.42669659 0.06602353 0.21484850 1 +",-154.4439225 +8544,C-134164-924-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37554000 +_cell_length_b 4.07906000 +_cell_length_c 3.79134000 +_cell_angle_alpha 108.57915000 +_cell_angle_beta 107.03174000 +_cell_angle_gamma 100.24964000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.14346022 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67899148 0.55520753 0.36467151 1 + C C1 1 0.79314189 0.20729259 0.14686460 1 + C C2 1 0.45601912 0.84413838 -0.09281709 1 + C C3 1 0.57012089 0.49619857 0.68929821 1 + C C4 1 0.11250272 0.20935672 0.54226779 1 + C C5 1 0.13626471 0.84183976 0.51142281 1 + C C6 1 0.94030520 0.36677922 0.87889954 1 + C C7 1 0.30797659 0.68416853 0.17448843 1 +",-154.22365375 +3307,C-80182-7828-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.30764000 +_cell_length_b 4.21832000 +_cell_length_c 5.24449000 +_cell_angle_alpha 113.88516000 +_cell_angle_beta 115.74334000 +_cell_angle_gamma 49.86809000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.55747387 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33864300 0.44639931 1.01966017 1 + C C1 1 -0.11683109 1.12400444 0.19326483 1 + C C2 1 0.17798484 -0.09672993 0.73501146 1 + C C3 1 0.04359568 0.34156013 0.47741992 1 + C C4 1 0.88321176 0.76040662 0.19294842 1 + C C5 1 0.33860446 0.81007787 1.01987044 1 + C C6 1 1.04263833 0.66744717 0.47737521 1 + C C7 1 0.17724862 0.22912529 0.73497705 1 +",-154.21592125 +439,C-90835-6350-66,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47746000 +_cell_length_b 4.84858000 +_cell_length_c 5.40066000 +_cell_angle_alpha 124.38662000 +_cell_angle_beta 117.11164000 +_cell_angle_gamma 59.76537000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.89867029 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40629563 0.16022119 0.38613099 1 + C C1 1 -0.26045291 0.49366510 0.05293051 1 + C C2 1 0.66215690 0.91644878 0.89791706 1 + C C3 1 0.11072448 0.12415963 1.05296705 1 + C C4 1 0.77736596 0.79077395 0.38625282 1 + C C5 1 1.03247603 0.54645788 0.89791989 1 + C C6 1 0.85431670 0.36809183 0.54127158 1 + C C7 1 0.48391132 0.73806384 0.54118931 1 +",-154.42066 +784,C-107727-1562-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43137000 +_cell_length_b 4.20280000 +_cell_length_c 5.63987000 +_cell_angle_alpha 86.55377000 +_cell_angle_beta 95.95430000 +_cell_angle_gamma 89.81192000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.21415142 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.10306506 0.40185645 0.86154326 1 + C C1 1 0.19208793 0.72332139 0.35543340 1 + C C2 1 0.69209594 0.22333231 0.35538834 1 + C C3 1 0.60354900 0.56905348 0.86128176 1 + C C4 1 0.19261837 0.39057286 0.35508635 1 + C C5 1 0.10361418 0.06906969 0.86128027 1 + C C6 1 0.69261317 0.89057037 0.35513126 1 + C C7 1 0.60313204 0.90183695 0.86155545 1 +",-154.44667625 +1285,C-134187-5202-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26533000 +_cell_length_b 3.42619000 +_cell_length_c 4.54480000 +_cell_angle_alpha 71.35883000 +_cell_angle_beta 89.97969000 +_cell_angle_gamma 89.96647000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.17817005 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74383100 0.82886155 0.78652979 1 + C C1 1 0.11528298 0.77417967 -0.01675943 1 + C C2 1 0.46456085 0.46839471 0.95238733 1 + C C3 1 0.61531495 0.32888388 0.28673775 1 + C C4 1 -0.03554249 0.63544855 0.31725858 1 + C C5 1 0.24362248 0.27408832 0.48334151 1 + C C6 1 0.89675725 -0.03129920 0.45244850 1 + C C7 1 0.39649658 0.13515442 0.81725587 1 +",-154.1894025 +1959,C-177230-2077-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48714000 +_cell_length_b 7.23199000 +_cell_length_c 5.85578000 +_cell_angle_alpha 102.77711000 +_cell_angle_beta 76.28023000 +_cell_angle_gamma 94.05799000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 99.77009310 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20586686 0.72997426 0.05809823 1 + C C1 1 0.56640982 0.02723592 0.18659565 1 + C C2 1 0.20753800 0.16235711 0.84626860 1 + C C3 1 1.10719799 0.13646893 0.13763763 1 + C C4 1 0.42714842 0.70225810 0.66734366 1 + C C5 1 0.27739702 0.94621869 0.41202775 1 + C C6 1 0.56837546 0.64115489 0.40008797 1 + C C7 1 0.78159709 0.45197143 0.82309167 1 + C C8 1 0.73244150 0.83976248 1.01417036 1 + C C9 1 0.29602987 0.56316091 0.83833262 1 + C C10 1 0.58896373 0.43037609 0.31335446 1 + C C11 1 0.74261141 0.26806406 0.82283195 1 + C C12 1 0.09083416 0.33711575 0.27209801 1 + C C13 1 0.14703196 -0.01057174 0.65259163 1 + C C14 1 -0.09115567 0.82212122 0.74909608 1 + C C15 1 0.13363078 0.73203671 0.31542524 1 +",-154.119735 +7400,C-130534-5496-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43316000 +_cell_length_b 7.58333000 +_cell_length_c 7.19626000 +_cell_angle_alpha 120.55868000 +_cell_angle_beta 84.75127000 +_cell_angle_gamma 65.87574000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 96.49034848 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.72739424 0.19558332 0.00806236 1 + C C1 1 0.78398831 0.52271116 0.35901650 1 + C C2 1 0.37558272 0.89786556 0.46831237 1 + C C3 1 0.78352015 0.52575158 0.77030854 1 + C C4 1 0.42826536 0.04673240 -0.03447461 1 + C C5 1 0.56250460 0.31061668 -0.11200981 1 + C C6 1 -0.13287862 0.98587885 0.23281479 1 + C C7 1 -0.13687913 0.93005363 0.39346762 1 + C C8 1 0.45691906 0.77295691 0.57953182 1 + C C9 1 0.43879564 0.41573102 0.25356893 1 + C C10 1 0.87678222 0.80601231 0.71868006 1 + C C11 1 0.17512078 0.60910268 0.74773719 1 + C C12 1 0.38042299 1.00207461 0.14639070 1 + C C13 1 0.97831659 0.37919629 0.84759804 1 +",-154.25025 +2752,C-193928-6141-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45267000 +_cell_length_b 4.53659000 +_cell_length_c 5.89732000 +_cell_angle_alpha 52.31837000 +_cell_angle_beta 77.81632000 +_cell_angle_gamma 105.32451000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.71206767 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.84952881 0.78370722 0.72817087 1 + C C1 1 0.40200945 1.07579303 0.90860886 1 + C C2 1 0.50982835 0.91425707 0.53807667 1 + C C3 1 0.78603270 0.15203504 0.22156994 1 + C C4 1 -0.11286881 -0.01210107 0.85299576 1 + C C5 1 0.44589941 0.28222971 0.03154459 1 +",-154.20707283333334 +9216,C-130526-2423-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48779000 +_cell_length_b 2.48824000 +_cell_length_c 6.57715000 +_cell_angle_alpha 79.11043000 +_cell_angle_beta 100.90885000 +_cell_angle_gamma 59.97397000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.63023984 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08158281 0.63028764 0.27916900 1 + C C1 1 0.33201891 1.04645697 0.19629896 1 + C C2 1 0.33174065 0.38044377 0.52910220 1 + C C3 1 0.33180701 0.71358365 0.86255352 1 + C C4 1 0.08201517 0.29662080 0.94616236 1 + C C5 1 1.08158436 -0.03606213 0.61228436 1 +",-154.5450085 +5488,C-126151-6380-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48130000 +_cell_length_b 4.83930000 +_cell_length_c 3.68957000 +_cell_angle_alpha 68.52724000 +_cell_angle_beta 70.32647000 +_cell_angle_gamma 104.81530000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00398071 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57275000 0.78270189 0.14032814 1 + C C1 1 0.86378957 0.65193836 0.42785943 1 + C C2 1 0.61249353 0.27836076 0.55684425 1 + C C3 1 0.90353310 0.14759722 0.84437554 1 + C C4 1 0.58916586 0.57602588 0.90121463 1 + C C5 1 0.88711724 0.35427324 0.08348905 1 +",-154.31174216666668 +9257,C-170350-1491-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47829000 +_cell_length_b 4.19032000 +_cell_length_c 8.34244000 +_cell_angle_alpha 90.28103000 +_cell_angle_beta 107.30461000 +_cell_angle_gamma 90.00020000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 82.71235128 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57121031 1.01349413 0.25802926 1 + C C1 1 0.34207697 0.85600498 0.52767886 1 + C C2 1 0.61969820 0.35423373 0.30562020 1 + C C3 1 0.07820085 0.16580335 0.76261768 1 + C C4 1 0.39239074 0.87572011 1.07915943 1 + C C5 1 0.89509147 0.03496879 0.58125911 1 + C C6 1 0.57510785 0.38456944 0.75979457 1 + C C7 1 0.14528222 0.85506450 0.33229172 1 + C C8 1 0.81046735 0.35658406 0.49806864 1 + C C9 1 0.38595877 0.50923595 0.57329161 1 + C C10 1 0.19961572 0.88540917 0.88007701 1 + C C11 1 1.06174924 0.52288344 0.24835860 1 + C C12 1 0.88886339 0.66615813 0.07561239 1 + C C13 1 0.69733942 0.66638044 0.87785570 1 +",-154.2434157142857 +2970,C-72716-3406-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42798000 +_cell_length_b 6.32463000 +_cell_length_c 4.87995000 +_cell_angle_alpha 41.90708000 +_cell_angle_beta 60.09215000 +_cell_angle_gamma 67.34634000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.37381692 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.37979583 0.70395417 0.80994256 1 + C C1 1 0.44563359 0.27103101 0.67572926 1 + C C2 1 0.02908022 0.76438478 0.09907885 1 + C C3 1 0.38513070 0.62060332 0.38656978 1 + C C4 1 0.03640444 0.68118135 0.67551176 1 + C C5 1 0.96752813 0.11396418 0.81004268 1 +",-154.31521633333332 +1004,C-136208-4716-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51399000 +_cell_length_b 4.81130000 +_cell_length_c 4.18655000 +_cell_angle_alpha 125.11557000 +_cell_angle_beta 72.58128000 +_cell_angle_gamma 121.33062000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.38196879 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34551404 0.77771376 0.57220036 1 + C C1 1 0.71360506 0.14631094 0.57219133 1 + C C2 1 0.86354381 0.49092029 0.96053977 1 + C C3 1 0.34627034 0.16580763 0.34852655 1 + C C4 1 0.19610065 0.82145778 -0.03954110 1 + C C5 1 0.71317520 0.53439579 0.34848999 1 +",-154.232507 +130,C-76006-9814-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.32642000 +_cell_length_b 3.36944000 +_cell_length_c 6.49887000 +_cell_angle_alpha 61.01153000 +_cell_angle_beta 80.93013000 +_cell_angle_gamma 68.14955000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 59.11424427 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67073805 0.90283507 0.80134286 1 + C C1 1 0.67221131 0.44193062 0.26365338 1 + C C2 1 0.35957261 0.60649714 0.41291254 1 + C C3 1 0.04567886 1.06886083 0.26368761 1 + C C4 1 0.35703499 0.36517628 0.65228997 1 + C C5 1 0.54050739 0.80393320 0.03274611 1 + C C6 1 1.04429289 0.52988410 0.80143458 1 + C C7 1 0.17623189 0.16784717 0.03245824 1 +",-154.10060625 +7498,C-189728-4378-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46951000 +_cell_length_b 3.23596000 +_cell_length_c 5.18000000 +_cell_angle_alpha 92.03094000 +_cell_angle_beta 90.01302000 +_cell_angle_gamma 112.49183000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 38.21759824 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.14697133 0.93147550 1.03574697 1 + C C1 1 0.83779705 0.30868679 0.40986105 1 + C C2 1 0.16415019 -0.03816736 0.78022398 1 + C C3 1 0.66480199 0.96277428 0.62728921 1 + C C4 1 0.64696283 0.93123604 0.18863405 1 + C C5 1 0.47582490 0.58569405 0.40801034 1 +",-154.25328133333332 +1066,C-145340-6787-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42978000 +_cell_length_b 5.68691000 +_cell_length_c 8.03174000 +_cell_angle_alpha 52.47154000 +_cell_angle_beta 93.94913000 +_cell_angle_gamma 83.38322000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 86.05519963 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85943069 0.54596918 0.09589831 1 + C C1 1 -0.03017955 0.32203331 0.31780484 1 + C C2 1 0.12548513 0.36849544 0.76954356 1 + C C3 1 0.52649637 0.20991284 0.42891529 1 + C C4 1 0.79167997 0.03816290 0.10340422 1 + C C5 1 0.30309440 0.65740286 -0.01517104 1 + C C6 1 0.63715958 0.98763903 0.65101988 1 + C C7 1 0.01499236 0.59033197 0.54733062 1 + C C8 1 0.34788656 -0.07354792 0.21445235 1 + C C9 1 0.68105315 0.25957194 0.88116959 1 + C C10 1 0.45878642 0.70214755 0.43634357 1 + C C11 1 1.19313491 0.87849969 0.76257500 1 +",-154.44788 +7721,C-40128-4097-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43177000 +_cell_length_b 4.65327000 +_cell_length_c 3.99167000 +_cell_angle_alpha 84.27592000 +_cell_angle_beta 89.55365000 +_cell_angle_gamma 105.76977000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.22292233 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.11534504 0.77725030 0.84815118 1 + C C1 1 0.78273862 0.11192704 0.17960535 1 + C C2 1 0.44848948 0.44373917 0.51528893 1 + C C3 1 0.66968242 0.88781212 0.96106808 1 + C C4 1 1.00312199 0.55483381 0.62707739 1 + C C5 1 0.33731574 0.22284196 0.29174948 1 +",-154.46268516666666 +7520,C-47633-513-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51973000 +_cell_length_b 4.72209000 +_cell_length_c 6.37742000 +_cell_angle_alpha 70.95665000 +_cell_angle_beta 97.84838000 +_cell_angle_gamma 92.37277000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.05593373 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87145933 0.25959661 0.03849240 1 + C C1 1 0.41899642 0.79717025 0.14986656 1 + C C2 1 0.46977667 0.47824630 0.30270974 1 + C C3 1 0.88698815 0.93119870 0.02171572 1 + C C4 1 1.00759219 0.80765653 0.45960634 1 + C C5 1 -0.02876723 -0.02316122 0.78721104 1 + C C6 1 1.02413767 0.47850754 0.44401603 1 + C C7 1 -0.07813512 0.76162501 0.69506366 1 + C C8 1 0.42522517 0.26028071 0.17869674 1 + C C9 1 0.47575478 0.94106640 0.33116958 1 + C C10 1 0.75543529 0.43541295 0.79117132 1 + C C11 1 0.14025966 0.30287511 0.69173817 1 +",-154.0965 +10027,C-107771-927-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.68791000 +_cell_length_b 4.89475000 +_cell_length_c 4.96144000 +_cell_angle_alpha 120.45558000 +_cell_angle_beta 109.63982000 +_cell_angle_gamma 92.90754000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 69.96417935 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.92873751 0.83541943 0.73922526 1 + C C1 1 0.44403035 0.40654428 0.15329324 1 + C C2 1 0.08607249 0.70455285 0.46340780 1 + C C3 1 0.99831550 0.20027184 -0.06079814 1 + C C4 1 0.44399633 0.40656113 0.65335934 1 + C C5 1 0.48332149 0.62888617 1.02450938 1 + C C6 1 0.08608092 0.70480276 -0.03640574 1 + C C7 1 0.48342066 0.62876894 0.52443038 1 + C C8 1 -0.07143884 0.83545685 0.23929585 1 + C C9 1 0.84209896 0.33126183 0.21593483 1 + C C10 1 0.84213162 0.33142062 -0.28391090 1 + C C11 1 -0.00180770 0.20030990 0.43928130 1 +",-154.31072416666666 +2736,C-150723-6210-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45505000 +_cell_length_b 4.41026000 +_cell_length_c 10.67330000 +_cell_angle_alpha 92.54738000 +_cell_angle_beta 90.68876000 +_cell_angle_gamma 97.14553000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 114.53537549 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.13092584 0.91887516 0.13841375 1 + C C1 1 0.67462484 0.07633419 0.08979881 1 + C C2 1 -0.19093800 0.38009537 0.15667678 1 + C C3 1 0.46422578 0.64040054 -0.02393797 1 + C C4 1 0.78718459 0.06045158 0.72413650 1 + C C5 1 0.28266069 0.19226670 0.52612563 1 + C C6 1 0.64906876 0.91285525 0.34417421 1 + C C7 1 0.29325573 0.21049926 0.66849903 1 + C C8 1 0.17745941 0.01876017 0.27534980 1 + C C9 1 0.81046696 0.69594488 0.54428513 1 + C C10 1 0.31140804 0.52261546 0.48768363 1 + C C11 1 0.81457958 0.71461982 0.69086847 1 + C C12 1 -0.24202614 1.01212492 0.48353166 1 + C C13 1 0.96415235 0.61772884 0.06518462 1 + C C14 1 0.63286947 0.98106645 0.95656317 1 + C C15 1 0.31054265 0.53683002 0.73163393 1 + C C16 1 0.30235159 0.36667674 0.24541934 1 + C C17 1 0.33596618 0.41464653 0.86420663 1 + C C18 1 0.78042941 0.19691727 0.85909806 1 + C C19 1 0.41981047 0.57745514 0.35340851 1 +",-154.103406 +9930,C-141031-4766-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48202000 +_cell_length_b 3.73909000 +_cell_length_c 3.84484000 +_cell_angle_alpha 90.07402000 +_cell_angle_beta 89.97708000 +_cell_angle_gamma 89.96167000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.68198223 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.90774881 0.99182795 0.95024266 1 + C C1 1 -0.09169819 0.72564648 0.24482369 1 + C C2 1 0.40878915 0.48759040 0.65508163 1 + C C3 1 0.40877034 0.48814477 0.24457523 1 + C C4 1 0.40729662 0.22099196 -0.05022232 1 + C C5 1 0.90831957 0.72503114 0.65563771 1 +",-154.14891083333333 +7392,C-130499-1826-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48679000 +_cell_length_b 4.30175000 +_cell_length_c 4.30190000 +_cell_angle_alpha 131.75138000 +_cell_angle_beta 106.69568000 +_cell_angle_gamma 73.29219000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.58607202 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46506746 0.82029773 0.49158134 1 + C C1 1 0.29814112 0.73689825 1.07485329 1 + C C2 1 -0.03502419 0.07021693 0.74153189 1 + C C3 1 1.13142214 1.15361417 0.15817619 1 + C C4 1 0.63133048 0.40353338 0.40812673 1 + C C5 1 0.79825682 0.48693285 0.82485479 1 +",-154.54604783333335 +2803,C-92126-8113-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.60962000 +_cell_length_b 4.62565000 +_cell_length_c 3.67768000 +_cell_angle_alpha 113.41648000 +_cell_angle_beta 89.90145000 +_cell_angle_gamma 75.49133000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.18141522 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25175404 0.56350771 0.32100325 1 + C C1 1 0.07840877 0.88653014 0.35791759 1 + C C2 1 0.25165563 0.56338591 0.69585454 1 + C C3 1 0.36882572 0.33104465 0.89281198 1 + C C4 1 0.07875780 -0.11384887 0.98263623 1 + C C5 1 0.96155514 0.11865896 0.78711061 1 +",-154.08856516666663 +2732,C-145340-6787-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.31902000 +_cell_length_b 3.31912000 +_cell_length_c 4.88603000 +_cell_angle_alpha 107.29761000 +_cell_angle_beta 107.29954000 +_cell_angle_gamma 97.20347000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.69772535 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39267721 0.89201043 0.69496675 1 + C C1 1 0.74466429 0.24398456 0.69434284 1 + C C2 1 0.56817530 0.06727726 0.04642063 1 + C C3 1 0.91966939 0.41890611 0.04570820 1 + C C4 1 0.27867338 0.23107938 0.21199151 1 + C C5 1 0.58029809 0.53305465 0.52853331 1 + C C6 1 -0.06267328 -0.10925221 0.52866570 1 + C C7 1 0.92090033 0.87417582 0.21187137 1 +",-154.16395125 +1748,C-13933-5578-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43292000 +_cell_length_b 4.11191000 +_cell_length_c 4.49340000 +_cell_angle_alpha 96.31511000 +_cell_angle_beta 102.88504000 +_cell_angle_gamma 87.02145000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.53646982 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34523338 0.78015111 1.01692043 1 + C C1 1 0.23331424 1.00254593 0.79543855 1 + C C2 1 -0.10053118 0.66795320 1.12765623 1 + C C3 1 0.67904615 0.11519520 0.68472096 1 + C C4 1 0.01142523 0.44492379 0.34869154 1 + C C5 1 0.56567358 0.33241747 0.45950280 1 +",-154.46000616666666 +3723,C-134158-3120-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.71780000 +_cell_length_b 4.80245000 +_cell_length_c 4.46479000 +_cell_angle_alpha 73.61664000 +_cell_angle_beta 77.79363000 +_cell_angle_gamma 70.10260000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.32320292 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.54225026 -0.05371229 0.72436295 1 + C C1 1 1.09846413 0.47338604 0.75447667 1 + C C2 1 0.52048739 0.45799669 0.72157403 1 + C C3 1 0.76460028 0.17564755 0.61163313 1 + C C4 1 0.81936074 0.74956149 0.22406377 1 + C C5 1 0.04184265 0.97849108 0.11130399 1 + C C6 1 0.84337349 0.24411765 0.25866719 1 + C C7 1 0.74339621 0.68044851 0.57705813 1 + C C8 1 0.10856514 0.13288943 0.76063530 1 + C C9 1 0.48689882 0.45150114 0.08147719 1 + C C10 1 0.47576392 0.79209754 0.07502677 1 + C C11 1 0.06603147 0.46690708 1.11405638 1 +",-154.14935166666666 +5365,C-76032-8953-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.95940000 +_cell_length_b 4.05722000 +_cell_length_c 6.72051000 +_cell_angle_alpha 117.38922000 +_cell_angle_beta 74.68392000 +_cell_angle_gamma 111.96501000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 88.34178260 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19613842 0.42695398 -0.05720375 1 + C C1 1 0.89469436 0.45064122 0.10616202 1 + C C2 1 0.31023981 0.54447436 0.44371282 1 + C C3 1 0.58075916 0.18273311 0.63053720 1 + C C4 1 -0.06346122 0.83400802 0.27663291 1 + C C5 1 0.26211317 0.16349923 0.27918890 1 + C C6 1 0.52213225 0.74005268 0.93891990 1 + C C7 1 0.63454946 0.85858210 0.43979175 1 + C C8 1 0.07984956 0.71846073 0.64446667 1 + C C9 1 0.57129999 0.12131027 0.10366473 1 + C C10 1 0.75144345 0.56630973 0.73840934 1 + C C11 1 0.24854449 0.10248116 0.75224991 1 +",-154.2120175 +6339,C-130518-7047-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48142000 +_cell_length_b 4.21821000 +_cell_length_c 3.68910000 +_cell_angle_alpha 104.76211000 +_cell_angle_beta 70.37339000 +_cell_angle_gamma 90.02356000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01627845 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.84397481 0.40076518 0.57306378 1 + C C1 1 0.52582832 0.69788124 0.21295449 1 + C C2 1 0.10386842 0.82915665 0.05669430 1 + C C3 1 0.64376892 0.32516191 0.97087398 1 + C C4 1 1.06520970 0.19442726 0.12822401 1 + C C5 1 0.32364103 0.62293627 0.61143124 1 +",-154.3112723333333 +9649,C-9586-1605-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45296000 +_cell_length_b 6.57240000 +_cell_length_c 7.00769000 +_cell_angle_alpha 87.67176000 +_cell_angle_beta 90.11364000 +_cell_angle_gamma 79.22316000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 110.88733563 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39753228 1.07291870 0.57312411 1 + C C1 1 0.82993055 0.20848604 0.54750218 1 + C C2 1 0.08436192 0.70474793 0.22095740 1 + C C3 1 0.70272882 0.47710114 0.01403805 1 + C C4 1 0.77811188 0.32334088 0.73873185 1 + C C5 1 0.30215256 0.26879925 0.24267859 1 + C C6 1 0.47848755 0.90998031 0.43806018 1 + C C7 1 0.66622935 0.55001059 0.79779180 1 + C C8 1 1.01820906 0.83783644 0.37266807 1 + C C9 1 0.62130138 0.63685501 0.15227063 1 + C C10 1 0.00265426 0.87842613 0.81358580 1 + C C11 1 0.44013285 0.00250974 0.78995329 1 + C C12 1 0.32478909 0.23000287 0.84562985 1 + C C13 1 1.10459748 0.67437206 0.77691744 1 + C C14 1 0.79658450 0.27338681 0.34094326 1 + C C15 1 0.27157147 0.33987701 1.03754708 1 +",-154.18267375 +546,C-13946-920-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.31174000 +_cell_length_b 4.83802000 +_cell_length_c 5.09618000 +_cell_angle_alpha 84.99724000 +_cell_angle_beta 65.62048000 +_cell_angle_gamma 96.65489000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 73.04284123 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31664961 0.73671911 0.77881226 1 + C C1 1 0.82914957 0.25708854 0.77424470 1 + C C2 1 0.31760275 0.25759405 0.28277286 1 + C C3 1 0.16563761 0.49643497 0.68239414 1 + C C4 1 0.46682670 0.49864747 0.37891442 1 + C C5 1 0.18311901 0.86302863 1.03023290 1 + C C6 1 0.69868685 0.87306489 0.53304363 1 + C C7 1 0.80433100 0.73788601 0.28735592 1 + C C8 1 0.44921631 0.13281717 1.02978462 1 + C C9 1 -0.06230669 0.11982547 0.52985515 1 +",-154.203595 +9979,C-92144-1112-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.41133000 +_cell_length_b 3.58618000 +_cell_length_c 9.12071000 +_cell_angle_alpha 108.16272000 +_cell_angle_beta 89.73714000 +_cell_angle_gamma 110.08327000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 69.91905481 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20141295 0.78505379 0.68721622 1 + C C1 1 0.77736184 0.93279308 0.09450868 1 + C C2 1 0.97326102 0.33976944 0.58910094 1 + C C3 1 0.28634132 0.95447712 0.17186579 1 + C C4 1 0.25392655 -0.11977617 0.85445094 1 + C C5 1 0.18889299 0.76915427 0.43019572 1 + C C6 1 0.76214499 -0.10149265 0.93292005 1 + C C7 1 0.33652833 0.06552546 0.34174273 1 + C C8 1 0.33897390 0.06544056 0.59267642 1 + C C9 1 0.96782991 0.33133469 0.41553311 1 +",-154.105448 +730,C-41273-2006-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47502000 +_cell_length_b 4.92726000 +_cell_length_c 5.94498000 +_cell_angle_alpha 101.83419000 +_cell_angle_beta 102.03253000 +_cell_angle_gamma 120.18817000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.02340238 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.22540754 -0.06940211 0.61576549 1 + C C1 1 0.71734068 0.57356579 0.21861950 1 + C C2 1 0.30442034 0.19578136 0.14749554 1 + C C3 1 0.04419064 0.23680067 0.54414823 1 + C C4 1 0.90594583 0.92912215 0.88165680 1 + C C5 1 1.00572773 0.71804118 0.50398233 1 + C C6 1 -0.20117792 0.45106849 0.62463063 1 + C C7 1 0.19075142 0.71350125 0.88143702 1 + C C8 1 0.75963471 0.09509959 0.25905542 1 + C C9 1 0.31056701 0.70715472 0.13790452 1 +",-154.398425 +3575,C-96678-2884-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48716000 +_cell_length_b 4.49817000 +_cell_length_c 7.71375000 +_cell_angle_alpha 70.44142000 +_cell_angle_beta 99.26744000 +_cell_angle_gamma 106.04924000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 77.92609641 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61145213 0.19946672 0.55788965 1 + C C1 1 0.43531147 0.44525668 0.96080940 1 + C C2 1 0.87446012 0.76224315 0.52148424 1 + C C3 1 0.74008179 0.90868400 0.11139331 1 + C C4 1 1.04849408 0.38193183 0.25223277 1 + C C5 1 0.29942769 0.35278694 0.78356472 1 + C C6 1 0.21942443 0.75749233 0.22109354 1 + C C7 1 0.52621114 0.23085568 0.35646737 1 + C C8 1 -0.21705217 0.44100126 0.66051059 1 + C C9 1 0.35744153 0.85040937 0.39848126 1 + C C10 1 0.91328359 0.29355970 1.07039574 1 + C C11 1 1.04601571 0.00312018 0.62466526 1 + C C12 1 0.60753966 0.82049548 0.93022324 1 + C C13 1 0.13062202 -0.02803794 0.82608450 1 +",-154.4070842857143 +2865,C-76014-6220-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43186000 +_cell_length_b 3.20326000 +_cell_length_c 8.11152000 +_cell_angle_alpha 89.58748000 +_cell_angle_beta 81.18915000 +_cell_angle_gamma 68.42362000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.98363991 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59629233 0.75796521 0.32215996 1 + C C1 1 -0.06749462 0.42002046 0.98895614 1 + C C2 1 1.09642562 0.25765066 0.82226517 1 + C C3 1 0.43146251 0.92219736 0.48871285 1 + C C4 1 0.68165412 1.17169159 0.73881050 1 + C C5 1 0.34713256 0.50641547 0.07234658 1 + C C6 1 0.84574656 0.00920950 0.57206872 1 + C C7 1 0.18218923 0.67052345 0.23886697 1 +",-154.45758125 +3652,C-28230-7089-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47408000 +_cell_length_b 5.46105000 +_cell_length_c 4.90670000 +_cell_angle_alpha 90.01317000 +_cell_angle_beta 120.29567000 +_cell_angle_gamma 89.99990000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.24115197 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31625301 0.86412326 0.44344306 1 + C C1 1 0.65599976 0.94780512 0.78311449 1 + C C2 1 0.65642526 0.25444420 0.78357530 1 + C C3 1 0.65941870 0.23604105 0.28666721 1 + C C4 1 -0.34099143 0.96867956 0.28629758 1 + C C5 1 0.46017900 0.60213064 0.08674775 1 + C C6 1 1.32810886 0.86190971 0.95511829 1 + C C7 1 0.32830818 0.34187993 0.95534847 1 + C C8 1 0.31698381 0.34027361 0.44415174 1 + C C9 1 0.18145074 0.60228112 0.30805051 1 +",-154.35747899999998 +6599,C-92148-9593-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.17534000 +_cell_length_b 4.83259000 +_cell_length_c 3.61438000 +_cell_angle_alpha 68.05140000 +_cell_angle_beta 76.97836000 +_cell_angle_gamma 62.47615000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 45.52734430 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.50135834 0.30515953 0.43587030 1 + C C1 1 0.50183092 0.30396968 0.81757660 1 + C C2 1 0.51403654 -0.00936106 0.47157601 1 + C C3 1 0.51130434 0.80169102 0.87481434 1 + C C4 1 0.51366273 -0.00783726 0.08948301 1 + C C5 1 0.50364453 0.49441459 0.03258483 1 +",-154.15347583333332 +5244,C-142827-3466-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46793000 +_cell_length_b 6.71207000 +_cell_length_c 7.96850000 +_cell_angle_alpha 72.54114000 +_cell_angle_beta 86.08995000 +_cell_angle_gamma 87.83492000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C22 +_cell_volume 125.60287715 +_cell_formula_units_Z 22 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40843711 0.54039268 0.49450765 1 + C C1 1 0.37303760 0.26796204 0.84235431 1 + C C2 1 0.42509123 0.40880643 0.08752911 1 + C C3 1 -0.13193767 0.92799010 0.89857470 1 + C C4 1 1.04533903 0.00430340 0.36166693 1 + C C5 1 0.91889654 0.55347760 0.04427366 1 + C C6 1 0.48845822 0.92719913 0.48502510 1 + C C7 1 -0.10945406 0.66261390 0.19263710 1 + C C8 1 0.39712421 0.57230268 0.29988036 1 + C C9 1 0.81820871 0.89695296 0.10605767 1 + C C10 1 -0.10540442 0.71388744 0.87762236 1 + C C11 1 0.35803512 0.22355742 1.03511714 1 + C C12 1 0.26701378 1.00443001 0.15784278 1 + C C13 1 0.42048642 0.70424307 0.59530001 1 + C C14 1 0.43310721 1.08097355 0.61072552 1 + C C15 1 0.90787956 0.41276628 0.56904731 1 + C C16 1 0.38347327 0.04717313 0.81023522 1 + C C17 1 0.95322222 0.23216429 0.35374025 1 + C C18 1 0.43981270 0.35040110 0.27993344 1 + C C19 1 0.88123866 0.39629148 0.75929029 1 + C C20 1 0.89462101 0.64289288 0.71892094 1 + C C21 1 0.93144856 0.20693876 0.54267745 1 +",-154.1970990909091 +3633,C-9622-7780-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53244000 +_cell_length_b 3.76534000 +_cell_length_c 6.28847000 +_cell_angle_alpha 126.64758000 +_cell_angle_beta 90.51065000 +_cell_angle_gamma 89.76377000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.10822864 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63613226 0.13574685 0.68602083 1 + C C1 1 0.64293445 0.86784250 0.22392046 1 + C C2 1 0.14198644 0.21315808 1.06453842 1 + C C3 1 0.64017483 0.62959867 0.50123583 1 + C C4 1 0.64385627 0.47916697 0.22415874 1 + C C5 1 0.63867700 0.27241870 0.50059761 1 + C C6 1 0.14070366 0.81437237 1.06402893 1 + C C7 1 0.13895739 0.30572794 0.85564679 1 +",-154.11278625 +4741,C-148258-4740-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.20838000 +_cell_length_b 3.95644000 +_cell_length_c 4.76457000 +_cell_angle_alpha 85.40325000 +_cell_angle_beta 128.22638000 +_cell_angle_gamma 108.75771000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.25235073 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.04857872 0.70000319 0.34903572 1 + C C1 1 0.88258606 0.19866304 0.85028996 1 + C C2 1 0.79847564 -0.05006219 0.59904905 1 + C C3 1 0.13251546 -0.05139434 0.60026717 1 + C C4 1 0.38261671 0.69864461 0.35022471 1 + C C5 1 0.29857409 0.45001614 1.09895642 1 + C C6 1 0.54845394 0.19996655 0.84895405 1 + C C7 1 0.63268108 0.44869870 0.10024342 1 +",-154.469975 +8079,C-130512-5016-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43768000 +_cell_length_b 4.23789000 +_cell_length_c 8.14593000 +_cell_angle_alpha 127.16340000 +_cell_angle_beta 98.64663000 +_cell_angle_gamma 89.90405000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 65.87449917 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.91029202 0.42446651 0.47227225 1 + C C1 1 1.25126913 0.53549113 1.15016365 1 + C C2 1 0.75979233 0.70689259 0.16189001 1 + C C3 1 0.56906501 0.70127317 0.79756551 1 + C C4 1 0.78802878 1.11884391 0.22628873 1 + C C5 1 0.23973907 0.16399562 0.13186704 1 + C C6 1 0.45774309 0.37909398 0.56655383 1 + C C7 1 0.12259488 -0.15789104 0.90079890 1 + C C8 1 0.45346235 0.00801108 0.54867703 1 + C C9 1 0.94559495 0.83702976 0.53734794 1 +",-154.275143 +5574,C-152607-7999-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42631000 +_cell_length_b 4.17526000 +_cell_length_c 8.50673000 +_cell_angle_alpha 86.99663000 +_cell_angle_beta 124.61030000 +_cell_angle_gamma 89.83858000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 70.77372252 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67539306 0.76057012 0.95782342 1 + C C1 1 0.71431542 0.40290768 0.47789339 1 + C C2 1 0.77432024 0.77036703 0.25790874 1 + C C3 1 0.32853064 0.25745850 0.53488936 1 + C C4 1 0.60848483 -0.00580743 0.67354324 1 + C C5 1 0.36509849 0.89681719 0.05328441 1 + C C6 1 0.26739257 0.88539828 0.75297754 1 + C C7 1 0.29181704 0.24991779 0.01686938 1 + C C8 1 0.43413919 0.66377437 0.33790209 1 + C C9 1 0.74742702 0.40774657 0.99432592 1 +",-154.272417 +7396,C-149237-396-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49822000 +_cell_length_b 5.14250000 +_cell_length_c 10.60600000 +_cell_angle_alpha 80.38817000 +_cell_angle_beta 93.65338000 +_cell_angle_gamma 59.83695000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 114.39846729 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.06850404 0.86051659 0.34538648 1 + C C1 1 1.19513605 1.04175552 0.13512521 1 + C C2 1 0.39486726 0.30088018 0.95678133 1 + C C3 1 0.02445967 0.71586753 0.75636307 1 + C C4 1 0.36014109 0.94748407 0.41391387 1 + C C5 1 0.82638209 0.17191266 0.76465515 1 + C C6 1 -0.00758442 0.37727114 0.55201230 1 + C C7 1 0.35794512 0.84005445 0.04397540 1 + C C8 1 0.38872271 0.43041532 0.82076101 1 + C C9 1 0.71989918 -0.05617609 0.96246833 1 + C C10 1 0.59473349 0.74902047 0.55170631 1 + C C11 1 0.69531715 0.53071794 0.12307688 1 + C C12 1 0.30206754 0.49203853 0.34225427 1 + C C13 1 0.00977500 0.84497568 0.61779679 1 + C C14 1 0.69043848 1.21009811 0.61835313 1 + C C15 1 -0.12148702 0.33039962 0.03266243 1 + C C16 1 0.98975615 0.32916523 0.41239553 1 + C C17 1 0.69203662 0.06535507 0.21179922 1 + C C18 1 0.32175288 0.42994695 0.20626121 1 + C C19 1 0.60113900 -0.03389016 0.81731068 1 +",-154.190153 +1211,C-113072-9570-57,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48378000 +_cell_length_b 3.82449000 +_cell_length_c 6.93053000 +_cell_angle_alpha 123.48920000 +_cell_angle_beta 100.24602000 +_cell_angle_gamma 108.97441000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.28843733 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87327015 0.89817564 0.21579138 1 + C C1 1 0.15543879 0.56911389 0.10945693 1 + C C2 1 0.91442162 0.36425231 0.83014995 1 + C C3 1 0.20302806 0.10517609 0.66514544 1 + C C4 1 0.17376983 0.82571764 0.88811284 1 + C C5 1 -0.06739181 0.62080564 0.60880657 1 + C C6 1 0.88494802 0.08468659 0.05310209 1 + C C7 1 0.21464245 0.29170698 0.50248919 1 +",-154.220245 +3029,C-184084-4554-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47295000 +_cell_length_b 3.23836000 +_cell_length_c 6.00570000 +_cell_angle_alpha 59.34553000 +_cell_angle_beta 78.05282000 +_cell_angle_gamma 67.46719000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 38.21188203 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71164875 0.59608012 0.89218999 1 + C C1 1 0.38623781 0.87674752 0.26321807 1 + C C2 1 0.69962790 0.87976992 0.63651965 1 + C C3 1 1.02562085 0.59732460 0.26533259 1 + C C4 1 0.21196003 0.44160183 1.04543582 1 + C C5 1 0.19984366 0.03299710 0.48341967 1 +",-154.24406966666666 +3732,C-189703-1540-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51661000 +_cell_length_b 3.51759000 +_cell_length_c 3.31776000 +_cell_angle_alpha 89.99868000 +_cell_angle_beta 90.00206000 +_cell_angle_gamma 119.99996000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.54227297 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60612216 0.31609935 0.34275243 1 + C C1 1 0.14257218 0.08450695 0.51001898 1 + C C2 1 0.14231649 0.38907434 0.84277987 1 + C C3 1 0.60601794 0.62111902 1.00990484 1 + C C4 1 -0.16176643 0.08476223 0.17524751 1 + C C5 1 0.91070906 0.62093741 0.67531568 1 +",-154.4099195 +1214,C-136210-9760-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48285000 +_cell_length_b 3.74782000 +_cell_length_c 3.84070000 +_cell_angle_alpha 89.98239000 +_cell_angle_beta 89.99775000 +_cell_angle_gamma 90.00998000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.73876700 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82256793 0.52381831 0.05187601 1 + C C1 1 0.32242959 0.28788679 0.05202424 1 + C C2 1 0.82282497 0.79143808 0.34630088 1 + C C3 1 0.82251000 0.52367283 0.64086373 1 + C C4 1 0.32240213 0.28766942 0.64100959 1 + C C5 1 0.32281838 1.02007496 0.34641945 1 +",-154.1559365 +5669,C-141063-6212-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46190000 +_cell_length_b 4.23617000 +_cell_length_c 8.90347000 +_cell_angle_alpha 79.63882000 +_cell_angle_beta 90.00562000 +_cell_angle_gamma 90.01036000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 91.34039924 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.92935460 0.62023745 0.75159052 1 + C C1 1 -0.07969189 0.09536752 0.54468615 1 + C C2 1 0.91843443 0.82895670 0.44947814 1 + C C3 1 0.41852710 0.61003739 0.25942051 1 + C C4 1 0.41826602 0.24632888 0.30287348 1 + C C5 1 0.91816083 1.05569093 0.29071771 1 + C C6 1 0.92641288 0.97998109 0.71859200 1 + C C7 1 0.41837791 0.63880373 0.43461588 1 + C C8 1 0.42940528 0.46051743 0.76394974 1 + C C9 1 -0.08099960 0.78929953 0.19538132 1 + C C10 1 -0.07795561 -0.08902450 0.03060729 1 + C C11 1 0.41948453 0.27511604 0.47895156 1 + C C12 1 0.42652806 0.10208437 0.78956328 1 + C C13 1 0.42279506 0.97388524 0.95718862 1 +",-154.24639071428572 +3126,C-193922-5339-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45999000 +_cell_length_b 3.40414000 +_cell_length_c 5.31872000 +_cell_angle_alpha 96.22840000 +_cell_angle_beta 90.01221000 +_cell_angle_gamma 111.30440000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.21334083 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79516587 0.36414617 0.90665184 1 + C C1 1 0.42484382 0.62370183 0.30982930 1 + C C2 1 0.65263949 0.08182184 0.37739896 1 + C C3 1 0.25211271 0.27879698 0.50370782 1 + C C4 1 0.82550616 0.42656420 0.18246128 1 + C C5 1 0.28474745 0.34247738 0.77973079 1 +",-154.15632116666666 +3810,C-113056-5626-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45866000 +_cell_length_b 4.56498000 +_cell_length_c 6.96801000 +_cell_angle_alpha 82.16228000 +_cell_angle_beta 74.04618000 +_cell_angle_gamma 108.37590000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 69.19622956 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78661793 0.77456727 0.78611587 1 + C C1 1 0.01332558 0.14955884 0.73695968 1 + C C2 1 -0.45695818 0.75156880 0.45929701 1 + C C3 1 0.58320809 0.53474133 0.31420907 1 + C C4 1 0.88495281 0.65904998 0.59323744 1 + C C5 1 0.71669970 0.04862089 0.31405981 1 + C C6 1 0.91538168 0.26649333 0.93359398 1 + C C7 1 -0.10783374 0.33216107 0.37965727 1 + C C8 1 0.10637637 0.62924050 0.91304078 1 + C C9 1 0.66433493 -0.00848397 0.11252599 1 + C C10 1 0.68755219 0.29575661 0.61688919 1 + C C11 1 0.99885864 0.76211434 0.10552501 1 +",-154.0908375 +9974,C-170882-2973-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51418000 +_cell_length_b 4.58824000 +_cell_length_c 6.66484000 +_cell_angle_alpha 69.90309000 +_cell_angle_beta 75.00102000 +_cell_angle_gamma 75.39403000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.60363162 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41679535 0.31323103 0.95604283 1 + C C1 1 1.30559719 0.00322749 0.08526369 1 + C C2 1 0.45917891 0.77367900 0.00377295 1 + C C3 1 0.63638710 0.46239486 0.48001923 1 + C C4 1 0.12807832 0.31409663 0.61022010 1 + C C5 1 -0.05359811 0.41891369 0.81572204 1 + C C6 1 0.34863627 0.46372165 0.13401187 1 + C C7 1 0.81898613 0.35764077 0.27416062 1 + C C8 1 0.48611109 0.84114814 0.43688012 1 + C C9 1 0.00719825 -0.00584236 0.31283223 1 + C C10 1 0.75848706 0.78186898 0.77615434 1 + C C11 1 0.27909544 0.93592362 0.65202418 1 +",-154.1661333333333 +6637,C-53840-4050-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45068000 +_cell_length_b 4.62614000 +_cell_length_c 4.54054000 +_cell_angle_alpha 94.10602000 +_cell_angle_beta 74.36659000 +_cell_angle_gamma 122.01314000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.87358440 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19476622 0.78420273 0.63398164 1 + C C1 1 0.83463824 0.10643706 0.99703795 1 + C C2 1 0.33811430 0.17603847 0.13011290 1 + C C3 1 -0.14631307 -0.02818477 0.69055363 1 + C C4 1 0.97685613 0.49742629 0.49366324 1 + C C5 1 0.31867378 0.31016193 0.43662103 1 +",-154.25597633333334 +5936,C-101107-3285-59,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52209000 +_cell_length_b 7.16695000 +_cell_length_c 6.53317000 +_cell_angle_alpha 85.61593000 +_cell_angle_beta 82.60493000 +_cell_angle_gamma 61.60533000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 103.00451488 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18762362 0.80081909 0.46399629 1 + C C1 1 0.62029237 0.89955251 0.35843338 1 + C C2 1 0.83992203 0.20280705 0.82010349 1 + C C3 1 0.92424643 0.47014292 0.09687761 1 + C C4 1 0.67825362 0.20546777 0.48063160 1 + C C5 1 -0.12205751 0.81112637 0.14280713 1 + C C6 1 0.56162961 0.43068242 0.76689814 1 + C C7 1 0.50290680 0.42452623 0.54283347 1 + C C8 1 0.29762956 0.14317951 0.35935117 1 + C C9 1 0.31908498 0.88418357 0.02928325 1 + C C10 1 0.94155519 0.13046268 0.03036735 1 + C C11 1 0.57626183 0.77785294 0.81591584 1 + C C12 1 0.34024447 0.58186592 0.41122047 1 + C C13 1 0.03357431 0.85251525 0.69507772 1 + C C14 1 0.90208657 0.53205636 0.86023552 1 + C C15 1 0.26396769 0.22408082 0.13512977 1 + C C16 1 0.25812644 0.57207033 0.18856481 1 + C C17 1 0.78758219 0.08747667 0.68105260 1 +",-154.19864277777776 +7213,C-90800-1393-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47419000 +_cell_length_b 4.80367000 +_cell_length_c 4.80480000 +_cell_angle_alpha 61.94080000 +_cell_angle_beta 75.05895000 +_cell_angle_gamma 104.89248000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.63568006 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18052595 0.63361876 0.29930924 1 + C C1 1 0.51348192 0.21662606 0.21626354 1 + C C2 1 0.51339038 0.71666994 0.71629134 1 + C C3 1 0.17998060 0.82031935 0.48660449 1 + C C4 1 0.51408044 0.90399718 0.90297547 1 + C C5 1 0.18059811 0.13365963 0.79929175 1 + C C6 1 0.51407578 0.40395964 0.40294195 1 + C C7 1 0.18010281 0.32034004 -0.01342578 1 +",-154.5230925 +3983,C-172914-2327-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51285000 +_cell_length_b 4.19724000 +_cell_length_c 5.33372000 +_cell_angle_alpha 108.76880000 +_cell_angle_beta 117.33861000 +_cell_angle_gamma 100.78376000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.67494008 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63475341 0.00922431 0.62595868 1 + C C1 1 0.14579080 0.79046270 -0.08210941 1 + C C2 1 0.07284393 0.40869631 0.16307273 1 + C C3 1 0.83767625 0.51055812 0.55022255 1 + C C4 1 0.56691422 0.69402897 0.36965855 1 + C C5 1 0.49352130 0.31205590 0.61459186 1 + C C6 1 1.00460741 0.09343318 0.90673850 1 + C C7 1 0.64334677 0.84092230 0.15772522 1 + C C8 1 0.99598417 0.26163130 0.37488830 1 + C C9 1 0.80180832 0.59199799 -0.01766028 1 +",-154.139588 +6878,C-170908-5383-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48733000 +_cell_length_b 4.69569000 +_cell_length_c 5.29233000 +_cell_angle_alpha 47.49041000 +_cell_angle_beta 90.00243000 +_cell_angle_gamma 90.00427000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.56632520 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40885936 0.04496878 0.12167367 1 + C C1 1 0.40932734 0.28693423 0.46223394 1 + C C2 1 0.40908981 0.39997764 0.11371220 1 + C C3 1 -0.09106970 0.55539568 0.65551518 1 + C C4 1 0.90932829 0.05650923 0.68743260 1 + C C5 1 0.90880944 0.13168047 0.92040788 1 + C C6 1 -0.09096920 0.63047969 0.88865719 1 + C C7 1 0.40889046 0.64187229 0.45419466 1 +",-154.35843125 +2498,C-56485-2380-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52300000 +_cell_length_b 4.45535000 +_cell_length_c 5.45119000 +_cell_angle_alpha 50.30562000 +_cell_angle_beta 99.88805000 +_cell_angle_gamma 97.58220000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.42911648 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.15330384 0.74650777 0.80890304 1 + C C1 1 0.51315215 0.54253225 0.32123936 1 + C C2 1 0.85009994 0.15161152 0.91131971 1 + C C3 1 0.02532362 0.31240438 0.09020381 1 + C C4 1 0.56404854 0.23305603 0.29040729 1 + C C5 1 0.32556170 0.90751449 -0.01204486 1 + C C6 1 0.66269479 0.51626919 0.57786021 1 + C C7 1 0.61475462 0.82637307 0.60879924 1 +",-154.09670375 +5219,C-101121-514-62,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50130000 +_cell_length_b 7.29426000 +_cell_length_c 8.36104000 +_cell_angle_alpha 96.09340000 +_cell_angle_beta 107.39054000 +_cell_angle_gamma 99.85409000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C24 +_cell_volume 141.40600723 +_cell_formula_units_Z 24 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89869390 0.65487324 0.93640523 1 + C C1 1 1.02926705 0.58076285 0.10094741 1 + C C2 1 -0.38858405 0.82318661 0.56013254 1 + C C3 1 0.71849095 0.84995610 0.15888399 1 + C C4 1 0.17988024 0.77081242 0.65509023 1 + C C5 1 0.87855090 0.21219730 0.13536617 1 + C C6 1 0.66551800 0.51681111 0.76938220 1 + C C7 1 0.27402538 0.30426833 0.48149448 1 + C C8 1 1.23496898 0.76350938 0.21801936 1 + C C9 1 0.36899726 0.69183797 0.38405141 1 + C C10 1 0.58128296 0.30696142 0.79133799 1 + C C11 1 -0.21997087 0.04682378 0.61821175 1 + C C12 1 -0.03636141 1.03035640 0.81175830 1 + C C13 1 0.53477305 0.48897705 0.15182176 1 + C C14 1 0.48638664 0.78241435 0.96089639 1 + C C15 1 0.33617694 0.17142483 0.61217981 1 + C C16 1 0.35201875 0.28678394 0.07087091 1 + C C17 1 0.85163182 0.43183705 0.49510665 1 + C C18 1 0.05034547 0.19646955 0.31599142 1 + C C19 1 0.86818399 0.04397979 0.20969947 1 + C C20 1 0.42299284 0.91253565 0.82984153 1 + C C21 1 0.13678814 0.24419387 0.87885264 1 + C C22 1 1.08970023 0.56019133 0.67069082 1 + C C23 1 -0.22035916 0.56113927 0.35940260 1 +",-154.22158875 +5777,C-57120-3338-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46412000 +_cell_length_b 5.61488000 +_cell_length_c 6.76744000 +_cell_angle_alpha 91.87963000 +_cell_angle_beta 82.66266000 +_cell_angle_gamma 97.02290000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 92.15502514 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71568610 0.62759644 0.91293438 1 + C C1 1 0.16067430 0.50952771 0.00676342 1 + C C2 1 0.24667311 0.25817334 0.06688969 1 + C C3 1 0.59068123 0.77747699 0.23369407 1 + C C4 1 0.59076567 0.92322576 0.42344280 1 + C C5 1 0.25393626 1.02522386 0.96356025 1 + C C6 1 0.16284426 0.07970581 0.42664316 1 + C C7 1 0.04170655 0.62580660 0.22241305 1 + C C8 1 0.29062503 0.27457484 0.28219401 1 + C C9 1 0.22448453 0.23742537 0.61688651 1 + C C10 1 0.37925708 0.80258924 0.63088638 1 + C C11 1 0.69830572 0.87855772 0.02202949 1 + C C12 1 0.29382779 1.03586175 0.74810195 1 + C C13 1 0.77408775 0.40281782 0.58174756 1 + C C14 1 -0.15638379 0.41896300 0.35247410 1 + C C15 1 0.80342750 0.64987875 0.68615318 1 +",-154.077915 +8809,C-40102-7970-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47543000 +_cell_length_b 3.72279000 +_cell_length_c 4.24867000 +_cell_angle_alpha 64.01331000 +_cell_angle_beta 89.98737000 +_cell_angle_gamma 89.95450000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.19503701 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.50350833 0.30637208 0.32173479 1 + C C1 1 0.50323864 0.74138836 1.04376953 1 + C C2 1 0.50290160 0.89825686 0.32156855 1 + C C3 1 1.00344581 0.28685977 0.54452903 1 + C C4 1 0.00322754 0.69486748 0.54462582 1 + C C5 1 1.00325887 0.85208734 0.82239287 1 +",-154.28658616666667 +7886,C-137399-7235-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47956000 +_cell_length_b 6.91585000 +_cell_length_c 6.73020000 +_cell_angle_alpha 101.72383000 +_cell_angle_beta 111.61293000 +_cell_angle_gamma 90.03826000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 104.69660628 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61904604 0.82618793 0.71413476 1 + C C1 1 -0.13805797 0.58374411 0.45760914 1 + C C2 1 0.41794507 0.06396122 0.01602349 1 + C C3 1 0.45315580 0.69688396 0.04982593 1 + C C4 1 0.88480080 0.57259054 0.98205273 1 + C C5 1 0.34544740 0.87633015 0.44183878 1 + C C6 1 0.50175404 0.61448792 0.59754404 1 + C C7 1 0.26643769 0.86651623 0.86144773 1 + C C8 1 0.75760867 0.37010951 0.35426577 1 + C C9 1 0.64005615 0.46946535 0.73790111 1 + C C10 1 0.73720264 0.76200335 0.33460920 1 + C C11 1 0.30919484 0.08245035 0.40871227 1 + C C12 1 0.32377051 0.26309260 0.92178344 1 + C C13 1 1.13363368 0.31968724 0.23086175 1 + C C14 1 0.06262479 1.09877910 0.16163895 1 + C C15 1 0.93091192 0.37028691 0.02761571 1 + C C16 1 0.89089143 0.20615201 0.49029472 1 + C C17 1 1.11379892 0.33300462 0.71140927 1 +",-154.1761827777778 +8538,C-170908-5383-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49919000 +_cell_length_b 4.26059000 +_cell_length_c 5.15198000 +_cell_angle_alpha 61.00097000 +_cell_angle_beta 89.86721000 +_cell_angle_gamma 89.99839000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.98052700 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33744307 0.01413346 0.59482877 1 + C C1 1 0.83736854 0.80353944 0.62133959 1 + C C2 1 0.33556749 0.58785074 0.08712280 1 + C C3 1 0.83601347 0.50869536 0.96147973 1 + C C4 1 -0.16302231 0.50213716 0.54119295 1 + C C5 1 0.83568906 0.20719162 0.88097071 1 + C C6 1 0.33549336 0.99695613 0.90680593 1 + C C7 1 0.33742671 0.42306489 0.41571462 1 +",-154.2349775 +6174,C-34631-1494-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50848000 +_cell_length_b 3.41731000 +_cell_length_c 6.35741000 +_cell_angle_alpha 97.96410000 +_cell_angle_beta 90.00822000 +_cell_angle_gamma 111.56014000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.11825259 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.50757672 0.01424377 0.32416026 1 + C C1 1 0.61245390 0.22319621 0.92748189 1 + C C2 1 0.34334324 0.68575234 0.48791949 1 + C C3 1 0.84413582 0.68735128 0.98775941 1 + C C4 1 0.44803673 0.89476418 0.09192530 1 + C C5 1 1.00813966 1.01539297 0.82410736 1 + C C6 1 0.94747039 -0.10644121 0.59198878 1 + C C7 1 0.11166893 0.22155066 0.42765432 1 +",-154.12461875 +9947,C-57137-3912-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42896000 +_cell_length_b 4.15630000 +_cell_length_c 6.21083000 +_cell_angle_alpha 72.45216000 +_cell_angle_beta 78.78253000 +_cell_angle_gamma 89.93005000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.53079499 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21946586 0.08696189 0.78445953 1 + C C1 1 1.02395241 0.29547352 0.17849062 1 + C C2 1 -0.11906257 0.62362701 0.46386899 1 + C C3 1 0.67028963 1.13288772 0.88371722 1 + C C4 1 0.36740002 0.76632311 0.49244968 1 + C C5 1 0.57287382 0.25061376 0.07901875 1 + C C6 1 0.90046403 0.29142125 0.42317819 1 + C C7 1 0.34420969 0.09443394 0.53859512 1 +",-154.24644 +2364,C-130540-5836-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.79550000 +_cell_length_b 4.32512000 +_cell_length_c 5.87344000 +_cell_angle_alpha 53.98316000 +_cell_angle_beta 54.65257000 +_cell_angle_gamma 56.40810000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.34055150 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.36530746 0.17054666 0.36044383 1 + C C1 1 0.29092167 0.82558182 1.05072401 1 + C C2 1 0.01538881 0.78808714 0.36046205 1 + C C3 1 0.67266220 0.44331191 0.05057870 1 + C C4 1 1.07618253 0.22971487 0.86062273 1 + C C5 1 0.23114635 0.38404709 0.55047449 1 +",-154.12712183333335 +8061,C-176635-5996-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46200000 +_cell_length_b 6.13055000 +_cell_length_c 6.63125000 +_cell_angle_alpha 115.23306000 +_cell_angle_beta 79.28260000 +_cell_angle_gamma 101.58422000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 88.12306028 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.13093586 1.11942814 0.69341410 1 + C C1 1 0.26810483 0.20997852 0.51109452 1 + C C2 1 0.93626731 0.37878741 0.34147755 1 + C C3 1 0.46561653 0.73023018 0.62729621 1 + C C4 1 0.79863809 0.12839844 0.36603793 1 + C C5 1 0.36988800 0.78515799 0.87303125 1 + C C6 1 0.14199845 0.75434120 0.29542453 1 + C C7 1 0.59522632 0.38303247 0.02860013 1 + C C8 1 0.07155233 0.47024743 0.16052257 1 + C C9 1 0.05161179 0.83411461 0.55899430 1 + C C10 1 0.61015264 0.20756523 0.82501111 1 + C C11 1 0.82265597 0.80148664 0.98103896 1 + C C12 1 0.40280257 0.45923303 0.48599007 1 + C C13 1 0.72752761 0.85733892 0.22697637 1 +",-154.20805142857142 +3374,C-40140-2962-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48065000 +_cell_length_b 5.03939000 +_cell_length_c 5.04076000 +_cell_angle_alpha 65.65293000 +_cell_angle_beta 89.98686000 +_cell_angle_gamma 89.99052000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.41016372 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76752184 -0.06023297 0.34796459 1 + C C1 1 0.26761074 0.33014340 0.01379136 1 + C C2 1 0.76821825 0.05851650 0.75941879 1 + C C3 1 0.26797785 0.52185599 0.46394321 1 + C C4 1 0.76730744 0.79798079 0.67444275 1 + C C5 1 -0.23251511 0.26595121 0.20671037 1 + C C6 1 0.26741957 0.60530384 0.73816326 1 + C C7 1 0.76810202 0.35051143 0.46681699 1 + C C8 1 0.26769255 0.83783235 0.24675831 1 + C C9 1 0.26817254 1.05590465 0.93071217 1 +",-154.33966600000002 +2260,C-193930-7354-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.67864000 +_cell_length_b 4.32591000 +_cell_length_c 4.80187000 +_cell_angle_alpha 110.23289000 +_cell_angle_beta 87.00398000 +_cell_angle_gamma 123.06429000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.09040570 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.12576278 0.43789075 0.55690530 1 + C C1 1 0.74336212 0.05498030 0.55655009 1 + C C2 1 0.33741377 0.65088210 0.36443145 1 + C C3 1 0.39362590 0.70759701 0.86359239 1 + C C4 1 0.77543981 0.09044691 0.86369010 1 + C C5 1 1.18100062 0.49470243 0.05602378 1 +",-154.08188316666667 +3780,C-107760-8155-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53149000 +_cell_length_b 4.80116000 +_cell_length_c 4.15929000 +_cell_angle_alpha 89.98522000 +_cell_angle_beta 90.21181000 +_cell_angle_gamma 74.02886000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.60070309 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41848262 -0.08382542 0.87278110 1 + C C1 1 0.00419173 0.75269761 0.00313671 1 + C C2 1 0.27153929 0.20562610 1.02149245 1 + C C3 1 1.14958284 0.46280957 0.52147512 1 + C C4 1 0.27168201 0.20551870 0.35432110 1 + C C5 1 0.14899908 0.46312584 0.85414639 1 + C C6 1 1.00377368 0.75251736 0.37268268 1 + C C7 1 0.41815605 0.91589954 0.50307854 1 +",-154.263 +5950,C-170333-3244-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51487000 +_cell_length_b 4.23118000 +_cell_length_c 6.14243000 +_cell_angle_alpha 90.02993000 +_cell_angle_beta 114.41280000 +_cell_angle_gamma 90.00272000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.51695451 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08981602 0.08396889 0.75411582 1 + C C1 1 -0.14530309 0.23747918 0.51663112 1 + C C2 1 0.97127935 0.08124540 0.13148034 1 + C C3 1 0.63012365 1.07931714 0.28843933 1 + C C4 1 0.97107838 0.71678930 0.13143990 1 + C C5 1 0.08973183 0.71385947 0.75407853 1 + C C6 1 0.72390527 0.58127853 0.88607517 1 + C C7 1 0.85461928 0.55954350 0.51652670 1 + C C8 1 0.72402972 0.21672153 0.88618809 1 + C C9 1 0.62988810 0.71815645 0.28837240 1 +",-154.136592 +4709,C-134173-4385-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48729000 +_cell_length_b 2.48740000 +_cell_length_c 8.24344000 +_cell_angle_alpha 81.30914000 +_cell_angle_beta 89.98547000 +_cell_angle_gamma 59.97544000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.48088697 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69318862 -0.02844229 0.76313741 1 + C C1 1 0.50522242 0.34724372 0.20067471 1 + C C2 1 0.75549423 0.84745554 0.95065731 1 + C C3 1 0.25521050 0.84709713 0.45085059 1 + C C4 1 0.19291450 -0.02861374 0.26311671 1 + C C5 1 0.44316310 0.47167627 1.01302092 1 + C C6 1 -0.05706957 0.47131862 0.51323609 1 + C C7 1 1.00548410 1.34725855 0.70082866 1 +",-154.5406225 +1288,C-40126-7915-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46146000 +_cell_length_b 3.39656000 +_cell_length_c 6.06423000 +_cell_angle_alpha 109.99007000 +_cell_angle_beta 101.68499000 +_cell_angle_gamma 111.30111000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.18408719 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36976520 0.83817022 0.30471921 1 + C C1 1 0.46559027 0.35393369 0.98232237 1 + C C2 1 0.22289492 1.14378646 0.70682353 1 + C C3 1 0.83923151 0.90339935 0.17842372 1 + C C4 1 0.61184681 0.04696227 0.58021676 1 + C C5 1 -0.00355532 0.28971631 0.10903881 1 +",-154.16265516666667 +4418,C-130534-5496-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43944000 +_cell_length_b 4.22629000 +_cell_length_c 6.52853000 +_cell_angle_alpha 90.01494000 +_cell_angle_beta 79.24906000 +_cell_angle_gamma 89.98962000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 66.12628011 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67109927 0.34260006 0.24405679 1 + C C1 1 -0.00125163 0.38423093 0.57892890 1 + C C2 1 0.68442212 0.99139024 0.22957451 1 + C C3 1 -0.11618574 0.33780241 0.80901686 1 + C C4 1 0.33809772 0.49085359 0.90228184 1 + C C5 1 0.21773263 0.49447603 0.14981050 1 + C C6 1 1.19075215 0.83451634 0.21505395 1 + C C7 1 0.55015678 0.38617996 0.47510487 1 + C C8 1 0.87605869 -0.01322228 0.82374749 1 + C C9 1 0.37145290 0.82952882 0.83514620 1 +",-154.255122 +4437,C-142757-9743-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43115000 +_cell_length_b 4.65586000 +_cell_length_c 5.81552000 +_cell_angle_alpha 114.04433000 +_cell_angle_beta 90.19185000 +_cell_angle_gamma 104.93033000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.64587149 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95258485 0.30035966 0.11543291 1 + C C1 1 0.11901487 0.63358641 0.28149606 1 + C C2 1 0.36904581 0.13378971 1.03095373 1 + C C3 1 0.45257477 0.30028300 0.61558569 1 + C C4 1 0.70257417 0.80057199 0.36462406 1 + C C5 1 0.86904391 0.13370540 0.53107043 1 + C C6 1 0.61902244 0.63345683 0.78192361 1 + C C7 1 0.20256248 0.80046139 0.86507301 1 +",-154.45451875 +8138,C-126181-8319-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48185000 +_cell_length_b 3.68980000 +_cell_length_c 4.84124000 +_cell_angle_alpha 57.44446000 +_cell_angle_beta 75.06571000 +_cell_angle_gamma 70.30740000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01882245 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30683545 0.28796723 0.93374466 1 + C C1 1 0.85491165 0.70353838 0.42954913 1 + C C2 1 0.72851930 0.57544811 0.80294164 1 + C C3 1 0.53179017 0.04849399 0.72704753 1 + C C4 1 0.27656275 0.99100240 0.29875542 1 + C C5 1 1.05161508 0.23067889 0.50546342 1 +",-154.31375516666665 +8520,C-53804-8031-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45040000 +_cell_length_b 5.96605000 +_cell_length_c 5.47797000 +_cell_angle_alpha 56.68404000 +_cell_angle_beta 63.47186000 +_cell_angle_gamma 65.90344000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.43683306 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53695555 0.52900441 0.89174584 1 + C C1 1 1.04955947 0.35800267 0.04869974 1 + C C2 1 0.72339397 0.68478162 0.54827052 1 + C C3 1 0.20170967 0.73436491 0.02291110 1 + C C4 1 -0.20324805 1.06687814 0.59482230 1 + C C5 1 0.06679110 0.52991252 0.35957928 1 + C C6 1 0.12794517 0.87826735 0.45177237 1 + C C7 1 0.60911439 0.92278883 0.92890710 1 + C C8 1 0.72207366 0.35865860 0.37442693 1 + C C9 1 0.27332848 0.06622475 0.12014301 1 +",-154.213998 +4122,C-170920-9068-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42990000 +_cell_length_b 4.71905000 +_cell_length_c 6.14817000 +_cell_angle_alpha 106.38349000 +_cell_angle_beta 90.05837000 +_cell_angle_gamma 120.90488000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.11555720 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.28045206 0.36224959 0.49989269 1 + C C1 1 0.94806068 1.02961356 0.33261601 1 + C C2 1 -0.05175677 0.02979384 0.83231977 1 + C C3 1 0.94813970 0.52969639 1.08264660 1 + C C4 1 0.28065596 0.36243751 0.99959005 1 + C C5 1 0.28060030 0.86238582 0.24971386 1 + C C6 1 0.28066888 0.86248309 0.74957817 1 + C C7 1 0.94804658 0.52959799 0.58279026 1 +",-154.4401075 +6937,C-76030-274-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47113000 +_cell_length_b 2.54101000 +_cell_length_c 8.47187000 +_cell_angle_alpha 73.28000000 +_cell_angle_beta 73.04573000 +_cell_angle_gamma 89.98193000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.52973372 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.02664515 1.20510258 0.17821050 1 + C C1 1 0.74564749 0.48333296 0.90898791 1 + C C2 1 0.46707619 0.19681725 0.68816808 1 + C C3 1 0.79959678 1.01999521 0.35539229 1 + C C4 1 0.34996362 0.58456715 0.80573096 1 + C C5 1 0.56506394 0.29974444 0.08629249 1 + C C6 1 0.07916974 0.30494730 0.57617218 1 + C C7 1 0.19747540 -0.08296049 0.45861890 1 +",-154.255125 +481,C-152591-5216-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43008000 +_cell_length_b 2.42987000 +_cell_length_c 8.47326000 +_cell_angle_alpha 84.99956000 +_cell_angle_beta 98.32270000 +_cell_angle_gamma 120.02618000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.85563162 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.05253113 1.02320314 0.50652595 1 + C C1 1 0.89175232 0.02827361 0.18163147 1 + C C2 1 0.38630442 0.69051244 0.50687714 1 + C C3 1 0.05662864 0.69503744 0.85007720 1 + C C4 1 0.55869318 0.36199665 0.18164440 1 + C C5 1 0.72328491 1.02778682 0.85054394 1 +",-154.45535833333335 +6266,C-28256-8272-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46118000 +_cell_length_b 4.22086000 +_cell_length_c 5.56647000 +_cell_angle_alpha 98.92299000 +_cell_angle_beta 90.53700000 +_cell_angle_gamma 90.68285000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.11856811 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.04118294 0.29005793 0.37852255 1 + C C1 1 1.12362462 -0.07360965 0.38634214 1 + C C2 1 0.38149855 0.29325200 0.96659747 1 + C C3 1 0.76013371 0.79010464 -0.01262135 1 + C C4 1 0.26914258 0.94388061 0.89058282 1 + C C5 1 0.52259198 0.39705096 0.24399567 1 + C C6 1 0.62971816 0.76779625 0.25281485 1 + C C7 1 1.15000491 0.81770729 0.62702349 1 + C C8 1 -0.00036262 0.49253922 0.61794959 1 + C C9 1 0.87064257 0.44511513 0.87044129 1 +",-154.07122099999998 +5115,C-142755-3271-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48816000 +_cell_length_b 4.30407000 +_cell_length_c 4.30482000 +_cell_angle_alpha 99.59288000 +_cell_angle_beta 73.20169000 +_cell_angle_gamma 90.01925000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.46098428 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.15738218 0.53756442 0.12293457 1 + C C1 1 1.15400803 0.10024711 0.49803453 1 + C C2 1 0.65397347 0.60024604 0.49800683 1 + C C3 1 0.59246384 0.28743524 0.62297239 1 + C C4 1 1.09244081 0.78741949 0.62287375 1 + C C5 1 0.40415049 0.35039097 -0.00193235 1 + C C6 1 0.34258326 1.03756336 0.12290687 1 + C C7 1 -0.09587254 0.85037523 0.99796901 1 +",-154.5429175 +3105,C-176663-4376-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.41346000 +_cell_length_b 3.57933000 +_cell_length_c 8.92088000 +_cell_angle_alpha 89.26546000 +_cell_angle_beta 74.36503000 +_cell_angle_gamma 70.16975000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 69.54819047 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.13917810 0.49390957 0.43843972 1 + C C1 1 0.31934578 0.65057919 0.18162685 1 + C C2 1 1.00373450 0.24852532 0.69852614 1 + C C3 1 0.90776554 0.92190800 0.45681279 1 + C C4 1 0.53073838 0.56839152 0.01295508 1 + C C5 1 1.22456673 0.14225614 0.52931859 1 + C C6 1 0.14578221 0.49194129 0.93501639 1 + C C7 1 0.39372245 0.30860030 0.27724675 1 + C C8 1 0.03235789 1.03095516 0.27898917 1 + C C9 1 0.38821103 0.32764061 0.77473714 1 +",-154.104826 +4911,C-102875-8418-57,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44122000 +_cell_length_b 7.97007000 +_cell_length_c 5.72520000 +_cell_angle_alpha 88.78524000 +_cell_angle_beta 89.92421000 +_cell_angle_gamma 98.82870000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 110.04771532 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.01784208 0.22079911 0.85144431 1 + C C1 1 0.53665907 0.25904763 0.98700876 1 + C C2 1 0.23168645 0.66629316 0.08893221 1 + C C3 1 0.51374565 0.21420224 0.49552432 1 + C C4 1 0.92673497 0.04204920 0.77149458 1 + C C5 1 0.60774992 0.40578948 1.13819116 1 + C C6 1 0.33149049 0.85255722 0.52262735 1 + C C7 1 0.69437062 0.58013911 0.56213616 1 + C C8 1 0.78672409 0.76311886 0.53159649 1 + C C9 1 0.69124077 0.58373973 0.11550251 1 + C C10 1 1.05632576 0.30374971 0.60602806 1 + C C11 1 0.31794616 0.83752338 0.01594529 1 + C C12 1 0.85644437 0.91090760 -0.04658601 1 + C C13 1 0.42187632 1.03137905 0.61329660 1 + C C14 1 0.14856187 0.49124425 0.58154915 1 + C C15 1 0.53539170 0.25472839 0.24874787 1 +",-154.06998625 +3645,C-92154-4888-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47928000 +_cell_length_b 3.87923000 +_cell_length_c 6.40334000 +_cell_angle_alpha 107.58801000 +_cell_angle_beta 101.16582000 +_cell_angle_gamma 89.99590000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.48267339 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40277062 0.98953273 0.18383313 1 + C C1 1 0.74860229 0.64240632 0.87301784 1 + C C2 1 -0.02676637 0.06157969 0.32481240 1 + C C3 1 0.06349869 -0.14708638 0.50432469 1 + C C4 1 0.31348775 0.19796212 1.00471818 1 + C C5 1 0.62978192 0.02531933 0.63586026 1 + C C6 1 0.62987464 0.40801798 0.63598225 1 + C C7 1 0.31405070 0.60148756 1.00510558 1 + C C8 1 0.74825830 1.02532760 0.87291819 1 + C C9 1 1.06336566 0.44947795 0.50417548 1 +",-154.296113 +4345,C-177284-4704-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.81522000 +_cell_length_b 3.82041000 +_cell_length_c 4.11676000 +_cell_angle_alpha 111.45977000 +_cell_angle_beta 99.19160000 +_cell_angle_gamma 86.58679000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 69.57715367 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61276075 -0.07372706 0.20813906 1 + C C1 1 0.85223573 0.65041883 0.14985576 1 + C C2 1 0.36187189 0.78726296 0.31441550 1 + C C3 1 0.41155662 0.41603044 0.31322640 1 + C C4 1 0.76465638 0.27192377 0.85138747 1 + C C5 1 0.16050232 0.27639930 0.41841799 1 + C C6 1 0.26960557 0.05399870 0.66326459 1 + C C7 1 0.01183016 0.93059958 0.77482794 1 + C C8 1 0.08661096 0.88256404 1.12258690 1 + C C9 1 0.68786654 0.32044944 0.50394840 1 + C C10 1 0.50598562 0.14976394 -0.03539408 1 + C C11 1 0.92250387 0.55268407 0.47585746 1 +",-154.14292666666668 +2335,C-28230-7089-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51370000 +_cell_length_b 4.18689000 +_cell_length_c 4.18657000 +_cell_angle_alpha 109.78722000 +_cell_angle_beta 107.46476000 +_cell_angle_gamma 107.43592000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.37756946 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64461590 0.22628991 0.34883206 1 + C C1 1 0.79440322 0.18232673 0.69326897 1 + C C2 1 0.12596872 0.51333324 1.02400394 1 + C C3 1 0.27605013 0.46942155 0.36838331 1 + C C4 1 0.27651579 0.85775047 -0.01988196 1 + C C5 1 0.64425084 0.83781331 0.73702217 1 +",-154.23231583333333 +2007,C-176646-2657-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52015000 +_cell_length_b 4.96507000 +_cell_length_c 5.97834000 +_cell_angle_alpha 120.59370000 +_cell_angle_beta 76.33342000 +_cell_angle_gamma 108.01892000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.94943743 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81105924 0.11171295 0.43172281 1 + C C1 1 1.19759701 0.59979661 0.81402603 1 + C C2 1 0.15231760 0.41985743 0.53238415 1 + C C3 1 0.77788903 0.82450959 0.90872891 1 + C C4 1 0.54431039 -0.03693526 0.60736890 1 + C C5 1 0.38610739 0.61324884 0.41869004 1 + C C6 1 0.02386383 0.41010122 -0.02640865 1 + C C7 1 0.50002015 0.55315339 0.14707169 1 + C C8 1 0.97373246 1.05244675 0.78936815 1 + C C9 1 -0.29955071 0.88946628 0.18115387 1 +",-154.073579 +7533,C-157687-9066-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.96593000 +_cell_length_b 4.83979000 +_cell_length_c 5.70375000 +_cell_angle_alpha 93.58388000 +_cell_angle_beta 74.06510000 +_cell_angle_gamma 134.63040000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 73.54544441 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59448031 0.29549613 -0.02048787 1 + C C1 1 0.18814023 0.33313827 0.38235864 1 + C C2 1 0.48087607 0.97921329 0.09163441 1 + C C3 1 0.44717359 0.46300590 1.12778177 1 + C C4 1 0.59455605 0.77658393 -0.02062285 1 + C C5 1 0.22186450 0.84944034 0.34627605 1 + C C6 1 0.83534852 0.80576245 0.73626234 1 + C C7 1 0.07400095 0.01662358 0.49440425 1 + C C8 1 0.83257020 0.50537596 0.73686782 1 + C C9 1 1.07453218 0.53558225 0.49442224 1 +",-154.24613 +2573,C-126161-9940-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51703000 +_cell_length_b 2.48771000 +_cell_length_c 4.30383000 +_cell_angle_alpha 106.79196000 +_cell_angle_beta 114.10827000 +_cell_angle_gamma 90.01720000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.60267513 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64487336 0.11557791 0.88114378 1 + C C1 1 1.06194954 0.28218469 0.21470229 1 + C C2 1 -0.02179331 0.44891125 0.54781045 1 + C C3 1 0.39528287 0.61551802 0.88136895 1 + C C4 1 0.31154003 0.78224458 0.21447711 1 + C C5 1 0.72861621 0.94885135 0.54803562 1 +",-154.5481 +8889,C-142740-3180-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45776000 +_cell_length_b 6.10370000 +_cell_length_c 4.47787000 +_cell_angle_alpha 107.20100000 +_cell_angle_beta 74.55446000 +_cell_angle_gamma 89.63047000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 61.58698763 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43188939 0.08253292 0.60332222 1 + C C1 1 1.11849140 0.77756175 0.22259661 1 + C C2 1 0.75778864 0.43440248 -0.05730266 1 + C C3 1 0.90828360 0.22094223 0.64627134 1 + C C4 1 0.05294660 0.30947778 0.35589413 1 + C C5 1 0.23431597 0.57342561 -0.01469603 1 + C C6 1 0.61311474 0.34734163 0.23406176 1 + C C7 1 0.54823135 0.87941981 0.36463014 1 +",-154.0675475 +7574,C-126149-3704-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48105000 +_cell_length_b 4.21635000 +_cell_length_c 3.68927000 +_cell_angle_alpha 104.78392000 +_cell_angle_beta 109.64222000 +_cell_angle_gamma 89.97405000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98972197 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49666415 0.05527171 0.38811185 1 + C C1 1 0.97730842 0.83290981 0.34963250 1 + C C2 1 0.71898069 0.26169427 0.83349234 1 + C C3 1 0.29724499 0.13059381 -0.01004619 1 + C C4 1 0.17808639 0.75776359 0.74764255 1 + C C5 1 0.75645007 0.62686431 0.90476925 1 +",-154.3089535 +3047,C-172953-2094-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53643000 +_cell_length_b 2.47945000 +_cell_length_c 6.25032000 +_cell_angle_alpha 78.47618000 +_cell_angle_beta 113.09630000 +_cell_angle_gamma 90.03473000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.29632862 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74844961 -0.01432570 0.41994522 1 + C C1 1 -0.05402913 0.64383145 0.10452329 1 + C C2 1 0.54512237 0.33618460 0.72331598 1 + C C3 1 0.59937010 0.56283164 0.26533671 1 + C C4 1 0.40217416 0.90635429 0.58099961 1 + C C5 1 0.80245740 0.21537953 -0.03859551 1 +",-154.28188500000002 +2972,C-28224-863-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45968000 +_cell_length_b 3.39787000 +_cell_length_c 5.97752000 +_cell_angle_alpha 62.28886000 +_cell_angle_beta 78.09681000 +_cell_angle_gamma 68.74596000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.17679643 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.05703272 0.41901216 0.37531289 1 + C C1 1 0.22941149 -0.11825290 0.56945784 1 + C C2 1 0.65658047 0.34874749 0.24792058 1 + C C3 1 0.69283970 0.56126031 0.97216259 1 + C C4 1 0.20359300 0.66673651 0.84535746 1 + C C5 1 0.82798763 0.81168492 0.44212594 1 +",-154.1503285 +8960,C-106065-6878-70,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.33091000 +_cell_length_b 3.93307000 +_cell_length_c 9.91527000 +_cell_angle_alpha 89.25933000 +_cell_angle_beta 94.36513000 +_cell_angle_gamma 104.79262000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 125.22456901 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.07670862 0.34708637 0.06767400 1 + C C1 1 0.24734577 0.56265618 0.42980953 1 + C C2 1 0.65092286 0.88434240 0.43900745 1 + C C3 1 1.09349663 0.37380520 0.30360705 1 + C C4 1 0.58127841 0.06813247 0.56581859 1 + C C5 1 0.40092117 1.14464295 0.85730486 1 + C C6 1 0.77568079 0.05959126 0.30833730 1 + C C7 1 0.50200871 0.40426245 0.53417509 1 + C C8 1 0.33111716 0.47428797 0.66101226 1 + C C9 1 -0.07930487 0.66850873 0.50836165 1 + C C10 1 0.64379272 0.38758198 0.76662753 1 + C C11 1 0.87747984 0.67465632 0.84964554 1 + C C12 1 0.21492691 0.50805595 -0.06184047 1 + C C13 1 1.08146545 0.94442035 0.75825575 1 + C C14 1 0.77190861 1.01902965 0.06987413 1 + C C15 1 0.58668164 0.84281102 0.93743445 1 + C C16 1 0.59999266 0.86741499 0.18874469 1 + C C17 1 -0.09411346 0.21075456 0.68628538 1 + C C18 1 0.23108193 0.81041521 0.63336870 1 + C C19 1 0.26084916 0.53119018 0.18591301 1 +",-154.08415399999998 +9894,C-72754-2980-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43021000 +_cell_length_b 2.43058000 +_cell_length_c 8.53604000 +_cell_angle_alpha 81.76295000 +_cell_angle_beta 88.35013000 +_cell_angle_gamma 59.97294000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.14929803 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53304686 0.19949568 0.14379442 1 + C C1 1 0.17745691 0.11543654 0.81124320 1 + C C2 1 0.51086649 0.44848039 0.81119928 1 + C C3 1 0.86605814 0.53312967 0.14375888 1 + C C4 1 0.75179157 -0.11638821 0.47755135 1 + C C5 1 0.41913193 0.54972283 0.47814247 1 +",-154.466722 +5175,C-193920-1389-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.69006000 +_cell_length_b 2.48143000 +_cell_length_c 4.84617000 +_cell_angle_alpha 75.22855000 +_cell_angle_beta 57.33363000 +_cell_angle_gamma 70.33994000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.02710192 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.32200095 0.72842863 0.32420092 1 + C C1 1 0.56089647 0.50698789 0.53054641 1 + C C2 1 0.97866630 0.04667407 0.02717575 1 + C C3 1 -0.15129538 -0.07141990 0.39944773 1 + C C4 1 0.26647445 0.46826628 0.89607707 1 + C C5 1 0.50536998 0.24682554 0.10242256 1 +",-154.3125595 +7129,C-176644-8612-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45866000 +_cell_length_b 3.40205000 +_cell_length_c 5.95902000 +_cell_angle_alpha 71.88326000 +_cell_angle_beta 78.13412000 +_cell_angle_gamma 111.24126000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.20634097 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26892144 0.11195984 0.82809935 1 + C C1 1 0.90282164 0.57708569 1.02193063 1 + C C2 1 0.51439807 0.32611979 0.55223074 1 + C C3 1 0.37493563 0.64812016 0.14961085 1 + C C4 1 0.13030100 0.43296529 0.42541787 1 + C C5 1 0.74030902 0.18322363 0.95566806 1 +",-154.15061683333332 +6623,C-184046-597-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47234000 +_cell_length_b 3.76589000 +_cell_length_c 7.26635000 +_cell_angle_alpha 84.45960000 +_cell_angle_beta 99.80308000 +_cell_angle_gamma 89.97689000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 66.34473884 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.04770643 0.24728500 1.01966180 1 + C C1 1 0.60693824 0.25516494 0.13453095 1 + C C2 1 -0.04231510 1.16314644 0.84420235 1 + C C3 1 0.32521760 0.47724402 0.57850352 1 + C C4 1 0.67623103 -0.08144274 0.27161712 1 + C C5 1 0.32800123 0.87649053 0.58345645 1 + C C6 1 0.77199735 0.00434023 0.46878434 1 + C C7 1 0.77029909 0.39177707 0.46569378 1 + C C8 1 0.40229018 0.15123485 0.73437031 1 + C C9 1 0.67399914 0.54691855 0.26765728 1 +",-154.070046 +7566,C-113036-345-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44217000 +_cell_length_b 4.19331000 +_cell_length_c 6.54105000 +_cell_angle_alpha 109.27958000 +_cell_angle_beta 100.73405000 +_cell_angle_gamma 90.03036000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 61.98334158 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19440915 1.11759164 0.52901156 1 + C C1 1 0.51768927 0.84489632 1.17876627 1 + C C2 1 0.85436806 0.47906022 0.84584898 1 + C C3 1 0.49631129 0.17102492 0.14148287 1 + C C4 1 0.29966666 0.36632501 0.73940760 1 + C C5 1 0.97191158 0.64548979 0.08895508 1 + C C6 1 -0.00992025 0.32252481 0.13100206 1 + C C7 1 0.63947534 0.00663028 0.42251278 1 +",-154.22754375 +6846,C-40095-5757-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46682000 +_cell_length_b 3.37929000 +_cell_length_c 5.79367000 +_cell_angle_alpha 81.15173000 +_cell_angle_beta 115.21132000 +_cell_angle_gamma 111.36323000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.69360375 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.16357625 0.90136598 0.35377008 1 + C C1 1 0.77504622 0.52524157 0.15290221 1 + C C2 1 0.99926176 0.77580066 0.75278289 1 + C C3 1 0.39764960 0.82277092 0.62817278 1 + C C4 1 0.62792564 0.07933132 0.22888003 1 + C C5 1 0.23785633 0.70210845 1.02753851 1 +",-154.15878666666666 +3858,C-170376-6835-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.68937000 +_cell_length_b 2.47953000 +_cell_length_c 4.89505000 +_cell_angle_alpha 59.52664000 +_cell_angle_beta 92.80300000 +_cell_angle_gamma 70.37589000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00160341 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17146543 0.87992297 0.07452802 1 + C C1 1 0.41353147 0.38589438 0.44714904 1 + C C2 1 0.77298941 0.00467339 0.14933388 1 + C C3 1 0.81116636 1.26259271 0.37183058 1 + C C4 1 0.25619054 0.83332804 0.57796100 1 + C C5 1 0.32778370 0.43324681 0.94298760 1 +",-154.315582 +6186,C-177264-2024-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48614000 +_cell_length_b 4.14736000 +_cell_length_c 6.67679000 +_cell_angle_alpha 78.62131000 +_cell_angle_beta 89.99278000 +_cell_angle_gamma 90.00139000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.49067927 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.05463113 0.19359405 0.21244099 1 + C C1 1 0.55490707 0.69332630 0.59320931 1 + C C2 1 0.05470288 0.76522207 0.91875932 1 + C C3 1 1.05484150 0.21235523 0.59564353 1 + C C4 1 0.55471595 0.64282968 0.36853078 1 + C C5 1 0.55471552 0.91657716 0.98910027 1 + C C6 1 0.55481377 0.33858735 0.68078380 1 + C C7 1 0.55467984 0.27127356 0.90090242 1 + C C8 1 0.05463254 0.39749511 -0.01319310 1 + C C9 1 1.05484806 -0.15587297 0.66497360 1 + C C10 1 0.05473038 0.41639878 0.36919166 1 + C C11 1 0.55463505 0.96715489 0.21306002 1 +",-154.3982875 +2835,C-76026-3583-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48347000 +_cell_length_b 4.72100000 +_cell_length_c 6.27236000 +_cell_angle_alpha 100.46576000 +_cell_angle_beta 101.42754000 +_cell_angle_gamma 105.24693000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.38699713 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74472141 0.82524040 0.51570011 1 + C C1 1 0.90046397 0.40858734 0.24657665 1 + C C2 1 0.47178560 0.91484078 0.88296903 1 + C C3 1 0.94714215 0.98112119 0.76557346 1 + C C4 1 0.32567892 0.58081143 0.92566979 1 + C C5 1 0.14087511 0.93128062 0.20467749 1 + C C6 1 0.51084944 0.29621402 0.57538439 1 + C C7 1 0.51956015 0.48714855 0.40305148 1 + C C8 1 0.91008340 0.60107320 0.07478187 1 + C C9 1 0.67545084 0.07057990 0.13326880 1 + C C10 1 0.28041700 0.96606683 0.44542582 1 + C C11 1 0.09405241 0.31544003 0.72288591 1 +",-154.41922333333335 +5316,C-170904-2880-62,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.56202000 +_cell_length_b 4.16141000 +_cell_length_c 5.99293000 +_cell_angle_alpha 89.98500000 +_cell_angle_beta 50.17606000 +_cell_angle_gamma 89.97856000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.07185364 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.92662509 0.74566651 0.57950496 1 + C C1 1 0.92659366 0.07673486 0.57977040 1 + C C2 1 0.31119946 0.57672718 0.32408116 1 + C C3 1 0.49009193 0.22597019 -0.12935183 1 + C C4 1 0.31085266 0.24565473 0.32431391 1 + C C5 1 -0.50963180 0.59568951 0.87036628 1 + C C6 1 0.74646005 0.09565010 0.03354034 1 + C C7 1 0.74689375 0.72599591 1.03326137 1 +",-154.27103875 +1087,C-96665-6528-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51445000 +_cell_length_b 4.18760000 +_cell_length_c 4.18711000 +_cell_angle_alpha 109.80096000 +_cell_angle_beta 107.41989000 +_cell_angle_gamma 107.43918000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.40864554 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.62609605 0.41311346 0.46349207 1 + C C1 1 0.62651300 0.02481263 0.85171695 1 + C C2 1 0.25823815 0.04431983 0.09465096 1 + C C3 1 0.25809980 0.65612005 0.48305889 1 + C C4 1 0.77628646 0.36927286 0.80794912 1 + C C5 1 1.10806934 0.69989598 0.13857911 1 +",-154.23472816666666 +5435,C-184068-6075-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.96495000 +_cell_length_b 3.61320000 +_cell_length_c 4.84416000 +_cell_angle_alpha 74.80636000 +_cell_angle_beta 71.64561000 +_cell_angle_gamma 100.09478000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 45.61186120 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.10239503 0.33205106 0.38235600 1 + C C1 1 0.39130020 0.76991990 0.88067499 1 + C C2 1 0.20217351 0.98554224 0.07150779 1 + C C3 1 0.70635073 -0.07156119 0.57238127 1 + C C4 1 0.89706429 0.71297721 0.38164334 1 + C C5 1 0.20212969 0.36675318 0.07073210 1 +",-154.13762366666666 +3927,C-172949-8358-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26517000 +_cell_length_b 3.28092000 +_cell_length_c 3.63424000 +_cell_angle_alpha 104.59729000 +_cell_angle_beta 104.54293000 +_cell_angle_gamma 80.79476000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.27409710 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.23080363 0.77674863 0.58685293 1 + C C1 1 0.17509832 0.04229210 -0.03128926 1 + C C2 1 0.85871722 0.35984792 -0.03161521 1 + C C3 1 0.59250921 0.41488948 0.58648062 1 + C C4 1 0.44413550 0.98877708 0.35057283 1 + C C5 1 0.80460321 0.62817130 0.35020218 1 +",-154.20642866666665 +14,C-136235-2385-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.79923000 +_cell_length_b 4.82358000 +_cell_length_c 5.03031000 +_cell_angle_alpha 126.83590000 +_cell_angle_beta 110.67204000 +_cell_angle_gamma 98.85442000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.38824544 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.11111070 0.64318119 0.49605617 1 + C C1 1 0.14507190 0.37020029 0.53224113 1 + C C2 1 0.49240842 0.02412836 -0.12223718 1 + C C3 1 0.55093530 0.58370194 0.93685326 1 + C C4 1 0.76488428 -0.01081483 0.15046652 1 + C C5 1 0.70587860 0.42953345 1.09129919 1 +",-154.13520916666667 +9313,C-176661-8591-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.27037000 +_cell_length_b 3.27391000 +_cell_length_c 3.63431000 +_cell_angle_alpha 75.41568000 +_cell_angle_beta 75.43995000 +_cell_angle_gamma 80.81259000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.25556509 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42253808 0.34655207 -0.11513351 1 + C C1 1 0.47763514 1.08057363 0.26615476 1 + C C2 1 0.21148593 0.13453207 0.64758102 1 + C C3 1 1.06173607 0.70826925 0.88444204 1 + C C4 1 0.84940756 0.49495597 0.64750877 1 + C C5 1 0.79404133 0.76301020 0.26584073 1 +",-154.202811 +6314,C-130215-2506-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48750000 +_cell_length_b 6.36557000 +_cell_length_c 8.82704000 +_cell_angle_alpha 70.04477000 +_cell_angle_beta 73.76188000 +_cell_angle_gamma 80.52952000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C22 +_cell_volume 125.76727695 +_cell_formula_units_Z 22 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35919143 0.79640121 0.46144296 1 + C C1 1 0.21320118 0.98728405 0.03672607 1 + C C2 1 0.75081896 0.84936822 0.54156459 1 + C C3 1 0.37399335 0.56790217 1.06385681 1 + C C4 1 0.48754495 0.47944729 0.66972158 1 + C C5 1 0.35309500 0.27050681 0.80671028 1 + C C6 1 0.77182964 0.23566177 0.35079160 1 + C C7 1 1.08957991 0.85721216 0.21280850 1 + C C8 1 0.65383887 0.09268628 0.53936545 1 + C C9 1 0.46958362 0.54832541 0.50002400 1 + C C10 1 0.38568336 0.17778931 0.26544312 1 + C C11 1 0.06459199 0.11820125 0.62206619 1 + C C12 1 0.82131983 0.93712875 0.95419771 1 + C C13 1 0.64563490 0.48609933 0.33947709 1 + C C14 1 0.59983189 0.68690322 0.71002866 1 + C C15 1 0.13737771 0.24362779 -0.00219406 1 + C C16 1 0.19022947 0.59993981 0.23831436 1 + C C17 1 0.48119942 0.92567367 0.28577576 1 + C C18 1 0.90312199 0.68348760 0.96900591 1 + C C19 1 0.51767647 0.31437585 0.07558001 1 + C C20 1 -0.08032858 0.13569208 0.78822170 1 + C C21 1 1.01810554 0.68776076 0.79662823 1 +",-154.14474727272727 +1838,C-90856-6520-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45644000 +_cell_length_b 3.66482000 +_cell_length_c 6.47116000 +_cell_angle_alpha 73.56744000 +_cell_angle_beta 79.06637000 +_cell_angle_gamma 70.40821000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.35094611 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47732345 1.00910197 0.57212401 1 + C C1 1 0.11143002 0.07541387 0.23803574 1 + C C2 1 0.88466946 0.47469720 0.28905977 1 + C C3 1 0.32581267 0.44750704 0.43435679 1 + C C4 1 0.38013880 -0.03280173 0.80850316 1 + C C5 1 0.83300296 -0.04459052 0.91497818 1 + C C6 1 0.10276456 0.84729019 0.48484362 1 + C C7 1 0.73497827 -0.08644541 0.15126213 1 +",-154.2888 +1446,C-96694-8817-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47870000 +_cell_length_b 3.68916000 +_cell_length_c 4.89450000 +_cell_angle_alpha 92.88886000 +_cell_angle_beta 120.43646000 +_cell_angle_gamma 109.64421000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97492169 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02381537 0.12164145 0.42104222 1 + C C1 1 0.45297926 0.56693841 0.62746946 1 + C C2 1 0.57602764 0.96467056 0.55223853 1 + C C3 1 0.06927261 0.20703992 0.92485863 1 + C C4 1 0.62261522 1.05054248 1.05603047 1 + C C5 1 0.19380980 0.60500227 0.84960389 1 +",-154.31191983333335 +5832,C-113036-345-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42468000 +_cell_length_b 3.55777000 +_cell_length_c 7.92468000 +_cell_angle_alpha 80.20941000 +_cell_angle_beta 111.39203000 +_cell_angle_gamma 74.01210000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.32882837 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76517411 0.37771478 0.90081368 1 + C C1 1 0.76519898 0.37775970 0.40075332 1 + C C2 1 0.76509778 -0.12225928 0.15076233 1 + C C3 1 0.09820911 0.54355175 0.81762070 1 + C C4 1 0.76528123 0.87770209 0.65079375 1 + C C5 1 0.09815100 1.04364948 0.06762401 1 + C C6 1 0.09822043 0.54383233 0.31763493 1 + C C7 1 0.09828287 0.04369965 0.56761928 1 +",-154.39124875 +741,C-80195-4794-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43292000 +_cell_length_b 6.41278000 +_cell_length_c 5.74726000 +_cell_angle_alpha 92.98528000 +_cell_angle_beta 96.54717000 +_cell_angle_gamma 101.02142000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 87.18835371 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.10091836 0.43578882 0.33283762 1 + C C1 1 0.76653202 0.76865442 0.32906959 1 + C C2 1 0.29472990 0.47669957 0.82769199 1 + C C3 1 0.51724429 0.92124259 0.82749749 1 + C C4 1 0.54527159 0.32453866 0.33436907 1 + C C5 1 0.43480339 0.10276556 0.33500477 1 + C C6 1 0.62814685 0.14314792 -0.17026439 1 + C C7 1 0.18494263 0.25514502 -0.16921174 1 + C C8 1 0.85041048 0.58770603 0.82673812 1 + C C9 1 0.96035672 0.80936280 0.82553375 1 + C C10 1 0.21020611 0.65724753 0.32846880 1 + C C11 1 0.87745825 0.99055368 0.33219664 1 +",-154.4543825 +6346,C-184082-7687-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.32115000 +_cell_length_b 3.35912000 +_cell_length_c 8.69665000 +_cell_angle_alpha 81.51142000 +_cell_angle_beta 110.94574000 +_cell_angle_gamma 83.01965000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 88.00728898 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.52233016 -0.18044425 -0.09737991 1 + C C1 1 0.54805254 0.65381502 0.60189152 1 + C C2 1 0.88077294 0.40946465 0.75556361 1 + C C3 1 0.85215717 0.52118079 0.90236193 1 + C C4 1 0.90200759 1.14619266 0.28968660 1 + C C5 1 0.20061640 0.07805782 0.75567093 1 + C C6 1 0.97159736 0.52698693 0.18752670 1 + C C7 1 0.57868675 0.55468748 0.45199180 1 + C C8 1 0.89374999 0.23426124 0.45203267 1 + C C9 1 0.52322804 0.73770643 0.07508499 1 + C C10 1 0.46116499 1.03240964 0.17668273 1 + C C11 1 0.24503368 0.80493873 0.28962101 1 + C C12 1 0.19627141 0.42961836 0.07508141 1 + C C13 1 0.22113688 -0.01745318 0.60197940 1 +",-154.1804892857143 +332,C-189713-5516-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.41031000 +_cell_length_b 3.81654000 +_cell_length_c 4.04338000 +_cell_angle_alpha 104.33446000 +_cell_angle_beta 99.76917000 +_cell_angle_gamma 60.05111000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.11347235 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49003388 0.11945918 0.72132879 1 + C C1 1 0.08618973 0.33307552 0.52903092 1 + C C2 1 0.92888962 0.17516339 0.22104982 1 + C C3 1 0.52565210 0.38895576 1.02843654 1 + C C4 1 0.14342657 0.77156613 1.02894947 1 + C C5 1 0.87168169 0.73656773 0.72123556 1 +",-154.116229 +1849,C-40112-2876-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43001000 +_cell_length_b 2.43001000 +_cell_length_c 8.48015000 +_cell_angle_alpha 99.13821000 +_cell_angle_beta 82.13329000 +_cell_angle_gamma 120.01718000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.71161060 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46281130 -0.32176047 0.21980540 1 + C C1 1 1.33977674 0.79137213 0.55317954 1 + C C2 1 0.67267211 0.45806981 0.55378565 1 + C C3 1 0.55927686 0.53524371 0.89333243 1 + C C4 1 0.12942938 0.01145367 0.21993855 1 + C C5 1 -0.10733029 0.20184504 0.89317843 1 +",-154.45524 +2279,C-130507-2037-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48112000 +_cell_length_b 3.68740000 +_cell_length_c 4.22065000 +_cell_angle_alpha 74.98803000 +_cell_angle_beta 90.01506000 +_cell_angle_gamma 109.65368000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.96311770 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20574971 0.69052107 0.40246094 1 + C C1 1 0.88187191 1.04667725 0.70026934 1 + C C2 1 1.00679229 0.29372679 0.32611478 1 + C C3 1 0.42848120 0.13670119 0.19558304 1 + C C4 1 0.68538602 0.64962235 0.62434939 1 + C C5 1 0.46025418 0.20333715 0.83100232 1 +",-154.31050066666668 +1572,C-145343-7716-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.05456000 +_cell_length_b 4.84944000 +_cell_length_c 4.64551000 +_cell_angle_alpha 58.88267000 +_cell_angle_beta 74.97776000 +_cell_angle_gamma 90.52130000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.04072848 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21924266 0.16465215 0.74130468 1 + C C1 1 1.05312092 0.33095469 0.90858487 1 + C C2 1 -0.28296390 0.16486574 0.24080820 1 + C C3 1 0.55502548 0.33075811 0.40894003 1 + C C4 1 0.71704252 0.66486084 0.24081383 1 + C C5 1 1.05312827 0.83095112 0.90858977 1 + C C6 1 0.55503693 0.83075170 0.40894873 1 + C C7 1 0.21924212 0.66464775 0.74130708 1 +",-154.41106125 +1268,C-142771-2182-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47951000 +_cell_length_b 2.47965000 +_cell_length_c 8.30017000 +_cell_angle_alpha 98.56240000 +_cell_angle_beta 81.43147000 +_cell_angle_gamma 120.02108000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.52747435 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31448185 -0.08483739 0.85619234 1 + C C1 1 0.66929154 0.56061334 0.79325526 1 + C C2 1 0.14651422 0.08240267 0.35915322 1 + C C3 1 0.50117610 0.72773575 0.29621901 1 + C C4 1 -0.26940072 0.49905697 0.60752325 1 + C C5 1 1.08513873 0.14454878 0.54501847 1 + C C6 1 0.56308419 0.66532954 0.10783431 1 + C C7 1 0.25131138 0.97733074 0.04445395 1 +",-154.5285325 +6450,C-136239-2356-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42570000 +_cell_length_b 4.21363000 +_cell_length_c 4.21520000 +_cell_angle_alpha 89.78669000 +_cell_angle_beta 90.02733000 +_cell_angle_gamma 89.98456000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.08326379 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38335273 0.16058665 0.49100356 1 + C C1 1 0.38365195 0.50873770 0.55230600 1 + C C2 1 0.38308853 0.10043785 0.14341622 1 + C C3 1 0.88304957 0.07155516 0.98759391 1 + C C4 1 -0.11658859 1.01224583 0.64016463 1 + C C5 1 0.88372861 0.66419561 0.58003848 1 +",-154.31059 +4510,C-142785-5183-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.58466000 +_cell_length_b 4.82485000 +_cell_length_c 7.13160000 +_cell_angle_alpha 67.31283000 +_cell_angle_beta 71.69675000 +_cell_angle_gamma 106.25090000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 69.26139423 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.23027003 0.18040929 0.03716503 1 + C C1 1 0.72455551 0.02606849 0.26753600 1 + C C2 1 0.19334739 1.06065164 0.87691075 1 + C C3 1 0.91820503 0.20939329 0.72685563 1 + C C4 1 1.15222542 0.56144882 0.68800183 1 + C C5 1 0.17979189 0.88832526 0.24130567 1 + C C6 1 0.71215643 0.52311633 0.90374114 1 + C C7 1 0.05779811 0.12163061 0.53885404 1 + C C8 1 0.11631833 0.60696097 0.19075825 1 + C C9 1 0.74927044 1.23296402 0.38573693 1 + C C10 1 0.75849240 0.73336764 0.66978436 1 + C C11 1 0.80541154 0.68546973 0.03602687 1 +",-154.08975083333334 +6684,C-141049-5998-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.11432000 +_cell_length_b 4.35939000 +_cell_length_c 5.88610000 +_cell_angle_alpha 93.38006000 +_cell_angle_beta 99.80143000 +_cell_angle_gamma 111.83463000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 72.44120712 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.10411365 0.91262821 0.70709192 1 + C C1 1 0.29621290 0.74373164 0.28579834 1 + C C2 1 0.90812259 0.74065910 -0.10791256 1 + C C3 1 0.27555577 0.91141188 0.08848519 1 + C C4 1 0.57774163 0.41172709 0.89311299 1 + C C5 1 0.97173753 0.24603942 0.47483400 1 + C C6 1 0.64774044 0.91781052 0.47393222 1 + C C7 1 0.21942031 0.24090505 0.70825562 1 + C C8 1 0.96581594 0.41410110 0.28653513 1 + C C9 1 0.60298735 0.24200279 0.08904885 1 +",-154.128637 +6170,C-41278-5784-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48125000 +_cell_length_b 3.68929000 +_cell_length_c 4.84195000 +_cell_angle_alpha 111.54256000 +_cell_angle_beta 104.80574000 +_cell_angle_gamma 109.67007000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99579739 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.16667091 1.00756250 0.09401903 1 + C C1 1 0.41696621 0.13677588 0.46683187 1 + C C2 1 1.12614666 0.42445310 0.59760227 1 + C C3 1 0.45744091 0.71969144 -0.03719104 1 + C C4 1 0.14220746 0.66316890 0.39093896 1 + C C5 1 0.44128695 0.48052878 0.16917901 1 +",-154.310554 +415,C-90839-8747-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43107000 +_cell_length_b 2.60782000 +_cell_length_c 9.07777000 +_cell_angle_alpha 110.25683000 +_cell_angle_beta 100.55692000 +_cell_angle_gamma 84.59014000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 53.04805420 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.08653311 0.24961260 0.45803593 1 + C C1 1 0.43054752 0.30535730 0.12543762 1 + C C2 1 0.17236013 0.53028143 0.62408674 1 + C C3 1 0.71317577 0.67469790 0.70450085 1 + C C4 1 0.54326996 1.12079316 0.37670257 1 + C C5 1 0.45974165 -0.10456607 0.20322727 1 + C C6 1 0.34344907 0.08094983 0.95180073 1 + C C7 1 -0.20061591 0.95415366 0.87059479 1 +",-154.10935375 +9138,C-28242-4049-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46617000 +_cell_length_b 3.38587000 +_cell_length_c 5.25753000 +_cell_angle_alpha 91.21669000 +_cell_angle_beta 89.98944000 +_cell_angle_gamma 68.68133000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.88634494 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48154497 0.40689928 0.63746968 1 + C C1 1 0.92982370 0.51908845 0.03796327 1 + C C2 1 0.88877396 0.59347124 0.31281212 1 + C C3 1 0.29722649 0.77614457 0.43727519 1 + C C4 1 1.07202170 0.22505799 0.51164261 1 + C C5 1 0.45033457 0.47720637 -0.08777406 1 +",-154.16347383333334 +6727,C-76036-7014-60,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43082000 +_cell_length_b 3.15654000 +_cell_length_c 8.87710000 +_cell_angle_alpha 112.07397000 +_cell_angle_beta 89.71632000 +_cell_angle_gamma 113.05548000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.26572424 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02438410 0.57601672 0.78589041 1 + C C1 1 0.36054003 0.24713424 0.11879615 1 + C C2 1 0.27378920 1.07418733 0.53601747 1 + C C3 1 0.61020548 0.74730947 0.86891870 1 + C C4 1 0.10956762 0.74508871 0.36889567 1 + C C5 1 0.85783714 0.24257293 0.61916220 1 + C C6 1 0.52487208 0.57613465 0.28559899 1 + C C7 1 0.77667814 0.07918055 0.03549751 1 +",-154.45244125 +8295,C-152565-20-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45432000 +_cell_length_b 4.58833000 +_cell_length_c 7.75518000 +_cell_angle_alpha 70.81458000 +_cell_angle_beta 87.78984000 +_cell_angle_gamma 75.95805000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 79.93686844 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.20604958 0.13564485 0.83756913 1 + C C1 1 0.69214059 0.04215613 0.42149895 1 + C C2 1 0.30447726 0.67890831 0.67522499 1 + C C3 1 0.48482125 0.46096224 0.56367728 1 + C C4 1 0.36999659 0.82386849 0.00985331 1 + C C5 1 0.67804022 0.14031971 0.71405666 1 + C C6 1 0.18669053 0.46169078 0.85942429 1 + C C7 1 0.73180558 0.88805102 0.62508626 1 + C C8 1 0.97617030 0.50090682 0.44225449 1 + C C9 1 0.11771481 0.29324398 0.16249965 1 + C C10 1 0.82695224 0.82633969 0.30419499 1 + C C11 1 0.29308342 0.93242936 0.18032849 1 + C C12 1 1.00557057 0.59554690 0.00930702 1 + C C13 1 0.10776616 0.24419733 0.36015060 1 +",-154.0934407142857 +10105,C-134201-7830-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42899000 +_cell_length_b 6.21631000 +_cell_length_c 4.15404000 +_cell_angle_alpha 72.47553000 +_cell_angle_beta 89.91076000 +_cell_angle_gamma 78.77849000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.55956620 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77232268 -0.08542927 0.10237830 1 + C C1 1 0.25647712 0.94500980 0.24349639 1 + C C2 1 0.10826022 0.23033257 0.57314023 1 + C C3 1 0.55725594 0.32953163 0.61845902 1 + C C4 1 0.45875117 0.52589871 0.73193299 1 + C C5 1 0.78896824 0.87077845 0.77190802 1 + C C6 1 1.23125352 0.98612526 0.57562662 1 + C C7 1 0.90852701 0.62544245 -0.22327507 1 +",-154.24637375 +7671,C-92142-9665-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48761000 +_cell_length_b 3.51554000 +_cell_length_c 4.30430000 +_cell_angle_alpha 65.90901000 +_cell_angle_beta 73.20565000 +_cell_angle_gamma 90.00141000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.59691274 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02317964 -0.11407484 0.79677478 1 + C C1 1 0.68988764 0.55251147 0.46346029 1 + C C2 1 0.85665838 0.46930445 0.13013589 1 + C C3 1 0.35653170 0.21920474 0.13012130 1 + C C4 1 0.52330245 0.13599771 0.79679691 1 + C C5 1 0.19001044 0.80258403 0.46348241 1 +",-154.54578666666666 +6965,C-145389-5770-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50631000 +_cell_length_b 3.94702000 +_cell_length_c 4.78083000 +_cell_angle_alpha 86.84644000 +_cell_angle_beta 81.67479000 +_cell_angle_gamma 79.88224000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.04679892 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27245942 0.48864024 0.89334187 1 + C C1 1 0.56496289 0.57512398 0.36175894 1 + C C2 1 0.99891607 0.06343468 0.60441173 1 + C C3 1 0.74723753 0.38849601 0.07829391 1 + C C4 1 0.08495105 0.85893748 0.86315530 1 + C C5 1 1.02073976 0.81669191 0.36624744 1 + C C6 1 0.45391079 0.30417511 0.60907725 1 + C C7 1 -0.06442651 0.01971429 0.10731576 1 +",-154.13096 +3211,C-136237-3205-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48155000 +_cell_length_b 3.68799000 +_cell_length_c 4.21888000 +_cell_angle_alpha 75.05782000 +_cell_angle_beta 90.08282000 +_cell_angle_gamma 109.64227000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98007892 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85686410 0.21372361 0.14062444 1 + C C1 1 -0.02407947 0.45931884 0.76685927 1 + C C2 1 0.43528496 0.37064783 0.27122599 1 + C C3 1 0.65606168 0.81606372 0.06474285 1 + C C4 1 0.17629529 0.85683494 0.84263836 1 + C C5 1 0.39739994 0.30212475 0.63634378 1 +",-154.3104435 +6604,C-152585-9341-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.18545000 +_cell_length_b 4.19399000 +_cell_length_c 6.07806000 +_cell_angle_alpha 111.67066000 +_cell_angle_beta 107.02729000 +_cell_angle_gamma 80.97261000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 72.04553715 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.11649529 0.08346010 0.14009644 1 + C C1 1 0.39481415 0.81511750 0.38198280 1 + C C2 1 -0.08258363 0.63824395 0.73623576 1 + C C3 1 0.36006130 0.60007274 0.13982495 1 + C C4 1 0.60254587 0.84192597 0.62379471 1 + C C5 1 0.09689166 0.11493717 0.38241842 1 + C C6 1 1.12560002 0.32599796 0.62436608 1 + C C7 1 1.04589772 0.76748953 -0.00882282 1 + C C8 1 0.56534720 0.28534093 1.02768503 1 + C C9 1 0.43829570 0.15804296 0.77298852 1 +",-154.24717700000002 +3210,C-41318-6901-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48119000 +_cell_length_b 3.68751000 +_cell_length_c 4.22211000 +_cell_angle_alpha 74.96073000 +_cell_angle_beta 89.95237000 +_cell_angle_gamma 70.35677000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97671985 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95993572 0.79726714 0.43733973 1 + C C1 1 0.28407613 0.15313595 0.73516014 1 + C C2 1 0.48010534 0.75643823 0.65885250 1 + C C3 1 0.70546381 0.31011039 0.86568547 1 + C C4 1 0.15892959 0.40043539 0.36104510 1 + C C5 1 0.73717212 0.24368099 0.23043216 1 +",-154.31156733333333 +5144,C-170329-7952-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46522000 +_cell_length_b 3.37356000 +_cell_length_c 6.20582000 +_cell_angle_alpha 122.46752000 +_cell_angle_beta 78.86268000 +_cell_angle_gamma 111.15471000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.60961646 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51701276 0.88815310 0.31532649 1 + C C1 1 1.14056022 0.54017900 0.71492046 1 + C C2 1 0.55235085 0.23810846 0.58974527 1 + C C3 1 0.36578573 0.06201078 0.79125208 1 + C C4 1 0.95412625 0.36397627 0.91647434 1 + C C5 1 -0.00798341 0.71470989 0.19086746 1 +",-154.15425616666667 +5866,C-102883-8617-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.48100000 +_cell_length_b 4.61561000 +_cell_length_c 3.44666000 +_cell_angle_alpha 90.08532000 +_cell_angle_beta 94.76675000 +_cell_angle_gamma 68.41298000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 51.28972020 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83260756 0.44721237 0.67446648 1 + C C1 1 0.23286684 0.92704789 0.35922728 1 + C C2 1 0.63411469 0.27994741 -0.04033447 1 + C C3 1 0.17675477 0.43712994 0.01691609 1 + C C4 1 0.57816498 0.79105165 0.61377381 1 + C C5 1 0.07488479 0.76466617 0.09997832 1 + C C6 1 0.97680665 0.27041871 0.30177156 1 + C C7 1 0.73836482 0.95327177 -0.12976626 1 +",-154.12183375 +7335,C-170912-4239-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53353000 +_cell_length_b 5.05470000 +_cell_length_c 3.76683000 +_cell_angle_alpha 89.93104000 +_cell_angle_beta 89.91889000 +_cell_angle_gamma 90.12959000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.23869991 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.32524675 0.79394615 0.42426858 1 + C C1 1 0.32503423 0.79369109 1.06796665 1 + C C2 1 0.32647534 0.60961667 0.74563863 1 + C C3 1 0.82558145 0.22974037 0.04553400 1 + C C4 1 0.82592775 0.23000031 0.44368733 1 + C C5 1 0.82609294 0.43913284 0.74475767 1 + C C6 1 1.32447015 1.07005172 0.93930785 1 + C C7 1 0.32462159 0.07032915 0.55089429 1 +",-154.12344625 +1756,C-72718-9015-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45819000 +_cell_length_b 4.58711000 +_cell_length_c 7.65468000 +_cell_angle_alpha 75.80016000 +_cell_angle_beta 77.87227000 +_cell_angle_gamma 76.76261000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 80.36275081 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.03613950 0.59793453 0.09004756 1 + C C1 1 0.54043746 0.14410607 0.68013876 1 + C C2 1 0.46416232 0.39265796 0.37001400 1 + C C3 1 0.21975187 0.25874887 0.05399255 1 + C C4 1 1.10355226 0.73885147 0.88454289 1 + C C5 1 0.70896784 0.59640471 0.81962806 1 + C C6 1 0.23080878 1.00420218 0.21700189 1 + C C7 1 -0.20787106 0.27539607 0.93388224 1 + C C8 1 0.01331681 0.15517326 0.37313009 1 + C C9 1 0.43427931 0.66265873 0.19811462 1 + C C10 1 0.42728200 0.46336918 0.56095667 1 + C C11 1 0.84276979 0.62906787 0.61173792 1 + C C12 1 -0.00647146 0.07332246 0.80234976 1 + C C13 1 0.80436449 0.95615903 0.54501899 1 +",-154.12824142857144 +1907,C-184076-5045-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48322000 +_cell_length_b 3.74177000 +_cell_length_c 3.84478000 +_cell_angle_alpha 90.06198000 +_cell_angle_beta 90.00392000 +_cell_angle_gamma 90.02350000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.72428034 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76884848 0.18872358 0.08573492 1 + C C1 1 0.76899272 0.92073445 0.79074883 1 + C C2 1 0.26907737 0.42416947 0.49657765 1 + C C3 1 0.76891213 0.18845392 0.49634178 1 + C C4 1 0.26902257 0.42450077 0.08596603 1 + C C5 1 0.26895753 0.69217462 0.79106179 1 +",-154.15911983333334 +5021,C-80155-5756-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48735000 +_cell_length_b 4.05963000 +_cell_length_c 4.69749000 +_cell_angle_alpha 105.94197000 +_cell_angle_beta 89.96890000 +_cell_angle_gamma 90.00118000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.60964305 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76231817 0.03139634 0.32025361 1 + C C1 1 0.76228376 1.03873912 0.97350123 1 + C C2 1 0.76226175 0.37200329 0.90346850 1 + C C3 1 0.26271882 0.60586228 0.55169798 1 + C C4 1 0.26234026 0.83757325 0.85871611 1 + C C5 1 0.76282974 0.37992364 0.55651416 1 + C C6 1 0.26229594 0.80672416 0.32572005 1 + C C7 1 0.26212796 0.57317923 0.01845546 1 +",-154.36350875 +9852,C-184066-1258-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42700000 +_cell_length_b 4.23148000 +_cell_length_c 6.27781000 +_cell_angle_alpha 129.09414000 +_cell_angle_beta 112.77140000 +_cell_angle_gamma 89.99089000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.37446818 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75042241 0.82532539 0.44947860 1 + C C1 1 0.27029668 0.68819263 0.46978350 1 + C C2 1 0.68319646 0.69026659 0.88113792 1 + C C3 1 0.33186104 0.39927750 0.53068905 1 + C C4 1 0.33987016 0.82620534 0.03844958 1 + C C5 1 0.68987915 0.11477094 0.38869484 1 +",-154.30535633333332 +3398,C-80188-9960-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.11194000 +_cell_length_b 3.40078000 +_cell_length_c 4.78702000 +_cell_angle_alpha 77.36989000 +_cell_angle_beta 44.08588000 +_cell_angle_gamma 78.52768000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.35973376 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.09202325 0.82680423 0.59386322 1 + C C1 1 0.34518330 0.15411816 0.78520483 1 + C C2 1 0.51795356 0.01910037 0.40234269 1 + C C3 1 0.74505383 0.20928456 0.73064801 1 + C C4 1 -0.00801264 0.79851990 1.14195687 1 + C C5 1 -0.00074130 0.53716903 0.92169806 1 + C C6 1 0.57235196 0.34719588 0.11305524 1 + C C7 1 0.09861854 0.56773598 0.37316667 1 +",-154.32619875 +5087,C-13921-7340-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.57470000 +_cell_length_b 3.87883000 +_cell_length_c 4.24665000 +_cell_angle_alpha 87.23947000 +_cell_angle_beta 87.67449000 +_cell_angle_gamma 73.92604000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 72.29546499 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48424713 0.13409879 0.23737911 1 + C C1 1 0.47184651 0.57577286 0.67904822 1 + C C2 1 0.99220830 0.16163584 0.25959267 1 + C C3 1 0.26756260 0.00847108 0.10583211 1 + C C4 1 0.02368580 0.38573932 0.49191064 1 + C C5 1 0.23809859 0.77978133 0.87595175 1 + C C6 1 0.79120596 0.58711896 0.69077314 1 + C C7 1 0.77684151 1.03047872 0.13092403 1 + C C8 1 0.91381040 0.78983689 0.88859886 1 + C C9 1 0.34871170 0.37398600 0.48052977 1 +",-154.192229 +1462,C-172945-2721-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48130000 +_cell_length_b 4.21689000 +_cell_length_c 3.68918000 +_cell_angle_alpha 75.21690000 +_cell_angle_beta 109.64488000 +_cell_angle_gamma 90.05741000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99838862 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88092652 0.07169159 0.71408309 1 + C C1 1 0.08023523 0.14701338 1.11228278 1 + C C2 1 0.56111974 0.36918277 0.07374172 1 + C C3 1 0.76213580 0.44458692 0.47165998 1 + C C4 1 0.34061278 0.57535725 0.62888309 1 + C C5 1 0.30260733 0.94066200 0.55764734 1 +",-154.3101525 +3597,C-47646-615-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.36454000 +_cell_length_b 3.36457000 +_cell_length_c 6.94127000 +_cell_angle_alpha 99.57018000 +_cell_angle_beta 112.04699000 +_cell_angle_gamma 83.34803000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.69451527 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85877635 1.18492747 0.09493155 1 + C C1 1 0.80972977 0.41419874 0.27617407 1 + C C2 1 0.12287708 0.30598534 0.48175798 1 + C C3 1 0.41324338 0.66378779 0.61259146 1 + C C4 1 0.49200835 0.73104067 0.27526123 1 + C C5 1 0.17609276 -0.13270905 0.09569112 1 + C C6 1 0.18555634 0.65312940 0.89216072 1 + C C7 1 0.48281281 0.94300519 0.47915641 1 + C C8 1 0.25516264 -0.06824672 0.75857316 1 + C C9 1 0.89598768 0.14618829 0.61269243 1 + C C10 1 0.77254877 0.45010988 0.75864912 1 + C C11 1 0.54525247 0.29124183 0.88957436 1 +",-154.198455 +9001,C-150717-6846-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49235000 +_cell_length_b 6.77607000 +_cell_length_c 6.12635000 +_cell_angle_alpha 88.04442000 +_cell_angle_beta 81.52232000 +_cell_angle_gamma 85.50854000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 101.99234185 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87598187 0.98700633 0.51142347 1 + C C1 1 0.47040741 0.65161190 0.55888954 1 + C C2 1 0.44805276 0.26783692 0.33459162 1 + C C3 1 -0.10029550 0.32811503 0.69021812 1 + C C4 1 0.80389576 0.95113555 0.28224005 1 + C C5 1 -0.06727107 0.55833493 0.66134097 1 + C C6 1 -0.23041305 0.80095341 0.95518465 1 + C C7 1 0.31829094 0.48509336 0.98586778 1 + C C8 1 0.36712605 0.89156476 0.61645867 1 + C C9 1 0.83471126 0.59158399 0.90023811 1 + C C10 1 0.91594667 0.21554969 0.48042629 1 + C C11 1 0.28107290 0.90961020 0.87077359 1 + C C12 1 -0.30893494 0.59847286 0.31432925 1 + C C13 1 0.35546205 0.29691207 0.83794807 1 + C C14 1 0.69390067 0.12508686 0.14181147 1 + C C15 1 0.72911400 0.78628837 0.19453543 1 + C C16 1 1.26277211 0.11789083 -0.01228795 1 + C C17 1 0.27491012 0.47861393 0.24233767 1 +",-154.16410277777777 +4579,C-170362-9529-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42762000 +_cell_length_b 4.22819000 +_cell_length_c 4.87854000 +_cell_angle_alpha 92.70827000 +_cell_angle_beta 119.86280000 +_cell_angle_gamma 89.97720000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.36249396 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31242939 0.74379058 0.55589002 1 + C C1 1 0.30529846 0.66094629 1.04910667 1 + C C2 1 -0.10459233 0.25094070 0.63866632 1 + C C3 1 0.95565446 0.60081780 0.69908198 1 + C C4 1 -0.03794530 0.68376905 0.20597014 1 + C C5 1 0.37341592 0.09406568 0.61655598 1 +",-154.31009 +2808,C-136249-3748-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.54610000 +_cell_length_b 3.54692000 +_cell_length_c 5.62542000 +_cell_angle_alpha 94.50991000 +_cell_angle_beta 85.46643000 +_cell_angle_gamma 60.59445000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.88208879 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64054982 0.83437241 0.24841426 1 + C C1 1 0.76875723 0.14616429 0.37287363 1 + C C2 1 0.83347466 0.36728653 0.17109644 1 + C C3 1 -0.06183113 0.96086670 0.77432309 1 + C C4 1 0.58333542 0.31549749 0.97124365 1 + C C5 1 0.45788110 0.01748403 0.49655015 1 + C C6 1 0.37546740 0.75286837 0.87253305 1 + C C7 1 0.33463357 0.09736472 0.07134616 1 + C C8 1 -0.00936804 1.21041041 0.57390134 1 + C C9 1 0.72082358 0.71151914 0.67403313 1 +",-154.126542 +3729,C-9636-6240-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45705000 +_cell_length_b 3.66479000 +_cell_length_c 6.86673000 +_cell_angle_alpha 97.51265000 +_cell_angle_beta 110.93425000 +_cell_angle_gamma 109.59831000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.15178842 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70044695 0.28855417 1.00770034 1 + C C1 1 0.04459534 0.18750153 0.90226904 1 + C C2 1 0.72154467 0.29462101 0.52784059 1 + C C3 1 1.03408406 0.48687110 0.24383259 1 + C C4 1 0.74376849 0.73347977 0.33052979 1 + C C5 1 0.99717318 0.74317609 0.57869053 1 + C C6 1 0.02035663 0.18236048 0.38201022 1 + C C7 1 0.70695298 -0.01154625 0.66570680 1 +",-154.2859825 +7246,C-28256-8272-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.38181000 +_cell_length_b 4.08600000 +_cell_length_c 3.61405000 +_cell_angle_alpha 104.21085000 +_cell_angle_beta 104.08253000 +_cell_angle_gamma 99.82095000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 45.52579798 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76294670 0.55854350 0.53800924 1 + C C1 1 0.45935768 0.24710940 0.50293367 1 + C C2 1 0.45925021 0.24724116 0.88373405 1 + C C3 1 0.26625031 0.05615467 0.09692831 1 + C C4 1 -0.04398111 0.74956574 -0.05596776 1 + C C5 1 0.76263741 0.55831753 0.15686870 1 +",-154.14160633333333 +905,C-189724-308-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.27801000 +_cell_length_b 4.95788000 +_cell_length_c 4.28378000 +_cell_angle_alpha 106.14579000 +_cell_angle_beta 117.83319000 +_cell_angle_gamma 105.59311000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 68.15097995 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51434196 0.61029003 0.43272986 1 + C C1 1 0.46825756 0.55773486 0.04750846 1 + C C2 1 0.75235431 0.46394249 0.67039476 1 + C C3 1 0.13809314 0.51806851 0.71737498 1 + C C4 1 0.85393182 0.61151271 0.09452705 1 + C C5 1 0.92078103 1.11702375 1.08025753 1 + C C6 1 0.68510599 0.95780760 0.68440526 1 + C C7 1 0.50086453 0.11647106 0.49958422 1 + C C8 1 0.09164224 0.46485433 0.33187670 1 + C C9 1 0.10535793 0.95861226 0.26525527 1 +",-154.111857 +6156,C-136258-6886-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.83285000 +_cell_length_b 4.88361000 +_cell_length_c 3.67147000 +_cell_angle_alpha 103.04614000 +_cell_angle_beta 112.05789000 +_cell_angle_gamma 109.18404000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 69.55589780 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.91282947 0.87598322 0.72600926 1 + C C1 1 0.39230756 0.38301328 0.27082168 1 + C C2 1 0.03902211 0.73309945 1.03997573 1 + C C3 1 0.57369490 0.22537802 0.41631333 1 + C C4 1 0.88317249 0.38184252 0.79114304 1 + C C5 1 0.54245396 0.73081124 0.47954358 1 + C C6 1 0.41708266 0.87328551 0.16445323 1 + C C7 1 0.06428079 0.22402439 0.93613927 1 + C C8 1 0.08517621 0.80555431 0.47823101 1 + C C9 1 0.37075435 0.80337237 0.72697386 1 +",-154.14470799999998 +5363,C-34629-5612-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48418000 +_cell_length_b 4.15879000 +_cell_length_c 6.95678000 +_cell_angle_alpha 89.98902000 +_cell_angle_beta 110.91204000 +_cell_angle_gamma 90.00712000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.13753555 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76768539 0.90717904 0.86831784 1 + C C1 1 0.55175690 0.60117957 0.15464259 1 + C C2 1 0.22703328 0.40691650 0.83050561 1 + C C3 1 0.70978679 -0.12311414 0.31069419 1 + C C4 1 0.20518265 0.10115814 0.30617156 1 + C C5 1 0.33225981 0.72888535 0.93356773 1 + C C6 1 0.99282395 0.40722345 0.59310630 1 + C C7 1 0.53153094 0.90735472 0.63043024 1 + C C8 1 0.93930060 0.75498228 0.53803032 1 + C C9 1 0.04745682 0.37696722 0.15042828 1 + C C10 1 0.42767013 0.22918859 0.52715095 1 + C C11 1 0.81987613 0.25478869 0.92352860 1 +",-154.42669 +2139,C-145343-7716-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.94281000 +_cell_length_b 4.77562000 +_cell_length_c 5.02807000 +_cell_angle_alpha 81.49401000 +_cell_angle_beta 80.02454000 +_cell_angle_gamma 86.73627000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 92.17075291 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89888666 0.20762031 0.23303780 1 + C C1 1 0.73827003 0.96532695 0.30730961 1 + C C2 1 0.45437545 0.46237916 0.04941116 1 + C C3 1 0.36931495 0.99298519 0.90307163 1 + C C4 1 0.36882783 -0.00705151 0.40355598 1 + C C5 1 0.18215832 0.70972537 0.49442501 1 + C C6 1 0.69486259 0.46761660 0.27635594 1 + C C7 1 0.45472948 0.46258098 0.54854987 1 + C C8 1 0.89903704 0.20701109 0.73482870 1 + C C9 1 -0.05851649 0.70514796 0.26529398 1 + C C10 1 -0.05841492 0.70448901 0.76667738 1 + C C11 1 0.26920147 0.17872152 0.13957461 1 + C C12 1 0.26953822 0.17876485 0.63961681 1 + C C13 1 0.73859164 0.96466654 0.80960729 1 + C C14 1 0.69492776 0.46709933 0.77732244 1 + C C15 1 0.18288427 0.70958216 0.99352958 1 +",-154.12973375 +1151,C-134171-9685-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46273000 +_cell_length_b 6.31055000 +_cell_length_c 5.55409000 +_cell_angle_alpha 101.30602000 +_cell_angle_beta 116.34265000 +_cell_angle_gamma 101.24278000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.84192077 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88663131 0.30233770 0.60435211 1 + C C1 1 -0.05501715 0.70485034 0.46146825 1 + C C2 1 0.80457570 0.16940409 0.08936849 1 + C C3 1 0.03293700 0.94686054 0.42818095 1 + C C4 1 0.53499503 0.43787341 0.68498310 1 + C C5 1 0.67367123 0.93210264 0.07686809 1 + C C6 1 0.58777617 0.67203205 0.62044046 1 + C C7 1 0.69840127 1.07371486 0.53001339 1 + C C8 1 0.40188094 0.28399486 0.12959000 1 + C C9 1 0.92495768 0.57336915 1.00800519 1 + C C10 1 0.55392568 0.53152879 0.15794077 1 + C C11 1 0.98198235 0.80111307 0.95093130 1 +",-154.24500666666668 +2091,C-53830-4868-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42878000 +_cell_length_b 2.42887000 +_cell_length_c 8.69944000 +_cell_angle_alpha 82.66104000 +_cell_angle_beta 106.44173000 +_cell_angle_gamma 119.99597000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.62259966 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.12543255 0.46265597 1.11576143 1 + C C1 1 0.14439939 0.86145585 0.44875269 1 + C C2 1 0.78860651 0.46198824 0.78337811 1 + C C3 1 0.81190963 0.19470115 0.44964249 1 + C C4 1 1.12127610 0.12900299 0.78255857 1 + C C5 1 0.79300922 0.79623620 0.11663631 1 +",-154.4442635 +2163,C-130532-5775-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48273000 +_cell_length_b 3.84321000 +_cell_length_c 3.74727000 +_cell_angle_alpha 89.97262000 +_cell_angle_beta 90.00536000 +_cell_angle_gamma 89.98864000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.75514421 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71962188 -0.02283582 0.64189753 1 + C C1 1 0.21952859 0.97742487 0.40610881 1 + C C2 1 0.21965536 0.68237494 0.13853434 1 + C C3 1 0.71964783 0.68214267 0.90986263 1 + C C4 1 0.21976581 0.38772771 0.40648760 1 + C C5 1 0.71983663 0.38745442 0.64219168 1 +",-154.16682799999998 +1860,C-113083-5385-56,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44578000 +_cell_length_b 6.22897000 +_cell_length_c 6.84714000 +_cell_angle_alpha 119.57970000 +_cell_angle_beta 114.69353000 +_cell_angle_gamma 93.75921000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 77.39362053 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67087986 0.55105800 0.67948208 1 + C C1 1 0.22230129 0.99866100 0.23019480 1 + C C2 1 0.67738434 0.80562830 0.70867112 1 + C C3 1 0.30204147 0.75358839 0.43436249 1 + C C4 1 0.23356024 0.37938257 0.05765771 1 + C C5 1 0.52620335 0.23493718 -0.08648329 1 + C C6 1 0.37629433 -0.03976339 -0.13673871 1 + C C7 1 1.15003313 0.18258314 0.63876433 1 + C C8 1 0.45167199 1.02742391 0.48417101 1 + C C9 1 0.59474993 0.60943447 0.29028973 1 + C C10 1 0.15294491 0.43654293 0.66648643 1 + C C11 1 0.60612097 -0.01255751 0.11645779 1 +",-154.25895 +8883,C-184058-8674-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48987000 +_cell_length_b 3.93745000 +_cell_length_c 5.94857000 +_cell_angle_alpha 82.38742000 +_cell_angle_beta 77.92766000 +_cell_angle_gamma 89.98530000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.50318386 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76778645 0.36446661 0.22496743 1 + C C1 1 0.22100179 0.50785445 0.31683497 1 + C C2 1 0.47916595 0.80776334 0.79464942 1 + C C3 1 -0.11491100 0.27120355 -0.01502118 1 + C C4 1 0.24901182 0.87429629 0.26360864 1 + C C5 1 0.08720578 0.34836455 0.58367467 1 + C C6 1 0.98377045 0.57297937 0.78530867 1 + C C7 1 0.37971002 0.03150075 -0.00330543 1 + C C8 1 0.58150159 0.11012390 0.59493135 1 + C C9 1 0.70384236 1.01861278 0.35440857 1 +",-154.336206 +8482,C-47640-4572-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48710000 +_cell_length_b 4.06421000 +_cell_length_c 5.29578000 +_cell_angle_alpha 121.56154000 +_cell_angle_beta 90.03310000 +_cell_angle_gamma 90.02294000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.61195574 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78974292 0.25566106 0.83489172 1 + C C1 1 0.78952826 0.68182376 0.05955650 1 + C C2 1 0.28967399 1.02567955 0.82976845 1 + C C3 1 0.28951522 0.67067481 0.48210702 1 + C C4 1 0.28954783 0.91223663 0.06467151 1 + C C5 1 -0.21024051 0.18117313 0.52707009 1 + C C6 1 0.78945919 0.75743950 0.36755059 1 + C C7 1 0.28971170 0.26842466 0.41278191 1 +",-154.369245 +8709,C-142815-448-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46827000 +_cell_length_b 5.92306000 +_cell_length_c 7.63140000 +_cell_angle_alpha 86.05185000 +_cell_angle_beta 82.13987000 +_cell_angle_gamma 110.17161000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 102.93117022 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26350305 0.50989156 0.17457798 1 + C C1 1 0.27259443 0.73320731 0.24472691 1 + C C2 1 0.26338373 1.04177005 0.71085596 1 + C C3 1 0.69878904 0.40778978 0.46023841 1 + C C4 1 0.82360389 0.31221809 0.94044756 1 + C C5 1 0.62540310 0.05860122 0.00143471 1 + C C6 1 0.89819584 0.69834693 0.90322316 1 + C C7 1 0.67226606 0.90872258 0.65676450 1 + C C8 1 -0.02616316 0.06589114 0.30984946 1 + C C9 1 1.08535439 0.96161397 0.91793698 1 + C C10 1 0.08969940 0.41027512 0.75047417 1 + C C11 1 0.05357024 0.69142833 0.43392967 1 + C C12 1 0.47411671 -0.00286124 0.20230621 1 + C C13 1 0.69016959 0.84385248 0.47278765 1 + C C14 1 0.15029493 0.33191271 0.35448434 1 + C C15 1 0.78075325 0.49550082 0.05346639 1 + C C16 1 0.40099747 0.67177431 0.78751331 1 + C C17 1 0.53222864 0.31611222 0.65941413 1 +",-154.10709166666666 +3034,C-73645-3621-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.14881000 +_cell_length_b 3.28447000 +_cell_length_c 4.14808000 +_cell_angle_alpha 102.75883000 +_cell_angle_beta 110.74650000 +_cell_angle_gamma 102.75951000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.70322089 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.09392956 0.87161223 0.50838260 1 + C C1 1 0.08051506 0.21119378 0.37086833 1 + C C2 1 0.39068203 0.55582825 0.68078331 1 + C C3 1 0.56676925 0.89624417 0.54473843 1 + C C4 1 0.90401810 0.49325091 0.19340493 1 + C C5 1 0.21788986 0.87200716 0.19582217 1 + C C6 1 0.56879891 0.27458091 0.85863815 1 + C C7 1 0.25506096 0.89657428 0.85715228 1 +",-154.1563125 +4062,C-57109-5472-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.34989000 +_cell_length_b 3.40897000 +_cell_length_c 4.57967000 +_cell_angle_alpha 89.14567000 +_cell_angle_beta 111.51774000 +_cell_angle_gamma 92.08300000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.62113892 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71533460 0.86406979 0.10437238 1 + C C1 1 0.74885801 0.37518168 0.49941345 1 + C C2 1 0.07508664 0.56686912 0.78431984 1 + C C3 1 0.41371408 0.04223041 0.49909341 1 + C C4 1 0.97344328 0.20904162 0.28472676 1 + C C5 1 0.48578048 0.70872282 0.30968486 1 + C C6 1 0.05092949 0.55551586 0.10381033 1 + C C7 1 0.37291142 0.85478219 0.78425886 1 +",-154.19868 +1841,C-53822-9555-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47039000 +_cell_length_b 3.36407000 +_cell_length_c 5.96596000 +_cell_angle_alpha 59.79431000 +_cell_angle_beta 77.93605000 +_cell_angle_gamma 68.34183000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.80688466 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76649108 0.40767773 -0.15081010 1 + C C1 1 0.96247734 0.21810251 0.64171953 1 + C C2 1 0.33672714 0.86705275 0.24354505 1 + C C3 1 -0.19396958 0.05046434 0.12260801 1 + C C4 1 0.18308631 0.69891466 0.72457098 1 + C C5 1 0.37897511 0.50935002 0.51694403 1 +",-154.121674 +799,C-157713-6979-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43924000 +_cell_length_b 4.22585000 +_cell_length_c 6.52738000 +_cell_angle_alpha 90.16110000 +_cell_angle_beta 100.80363000 +_cell_angle_gamma 90.00338000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 66.09048983 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22099451 0.29867574 0.27637537 1 + C C1 1 0.54554197 0.80068545 0.95045711 1 + C C2 1 0.26168139 0.95958022 0.34308921 1 + C C3 1 0.09053390 0.29742746 1.02886151 1 + C C4 1 1.05107295 0.95785584 -0.03763209 1 + C C5 1 0.76862442 -0.19732295 0.35747735 1 + C C6 1 0.43260297 0.40469648 0.70513494 1 + C C7 1 0.88064846 0.40510475 0.60132755 1 + C C8 1 0.54317574 0.44959889 0.93541222 1 + C C9 1 0.76941669 0.45132252 0.37071534 1 +",-154.254258 +5500,C-13931-57-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48148000 +_cell_length_b 3.69110000 +_cell_length_c 6.27687000 +_cell_angle_alpha 40.50458000 +_cell_angle_beta 78.58813000 +_cell_angle_gamma 70.30998000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99807691 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40270700 0.60937048 0.71890560 1 + C C1 1 0.94886125 0.01778037 0.22305290 1 + C C2 1 0.37021425 1.04395296 0.35379380 1 + C C3 1 0.62588784 -0.04282159 0.92533149 1 + C C4 1 0.14539419 0.69605222 0.14716963 1 + C C5 1 0.82450466 0.63496456 -0.15026022 1 +",-154.31126666666668 +1344,C-76030-274-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37698000 +_cell_length_b 4.08088000 +_cell_length_c 3.79203000 +_cell_angle_alpha 108.55993000 +_cell_angle_beta 107.02304000 +_cell_angle_gamma 100.25145000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.20076883 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69297533 0.91305424 0.38212155 1 + C C1 1 0.57842922 0.26099910 0.59936685 1 + C C2 1 0.06328978 0.78256611 0.57163632 1 + C C3 1 0.80156598 0.97147957 1.05693661 1 + C C4 1 0.23522272 0.62544302 0.23499556 1 + C C5 1 0.25898294 0.25874049 0.20371520 1 + C C6 1 0.91566179 0.62322963 0.83947112 1 + C C7 1 0.43060404 0.10085944 0.86703078 1 +",-154.22958125 +4863,C-152575-7588-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48186000 +_cell_length_b 3.68987000 +_cell_length_c 4.84428000 +_cell_angle_alpha 57.38939000 +_cell_angle_beta 75.10459000 +_cell_angle_gamma 70.32021000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.02620551 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.07044685 0.08274870 0.03035465 1 + C C1 1 0.35133208 0.37023720 0.89947678 1 + C C2 1 0.60781711 0.42662137 0.32781369 1 + C C3 1 0.80448028 -0.04626999 0.40330478 1 + C C4 1 0.12735795 0.60931700 0.10616705 1 + C C5 1 0.38294523 0.66601742 0.53429775 1 +",-154.31416633333333 +6853,C-34615-6034-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52741000 +_cell_length_b 4.29669000 +_cell_length_c 5.07875000 +_cell_angle_alpha 59.58828000 +_cell_angle_beta 83.42166000 +_cell_angle_gamma 94.87591000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.58830041 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58924435 0.50074406 0.68121066 1 + C C1 1 0.78449777 0.82707777 0.70773986 1 + C C2 1 0.53434493 0.63040389 0.35901533 1 + C C3 1 0.50028524 1.03315382 0.22919594 1 + C C4 1 0.44201718 0.16229601 0.90747906 1 + C C5 1 0.96683034 0.12914376 0.34885398 1 + C C6 1 1.06775202 0.53370090 0.23973056 1 + C C7 1 0.24788697 0.83568838 -0.11880228 1 +",-154.07076375 +697,C-53832-8784-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.48584000 +_cell_length_b 3.45173000 +_cell_length_c 5.85164000 +_cell_angle_alpha 96.95024000 +_cell_angle_beta 116.94652000 +_cell_angle_gamma 91.88776000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.99527677 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24619629 0.13288619 0.43975421 1 + C C1 1 0.28539851 0.75715231 0.28159981 1 + C C2 1 0.15545216 0.76987530 1.00270067 1 + C C3 1 0.70152220 0.33047331 0.59130842 1 + C C4 1 0.03098774 1.01216783 0.60069890 1 + C C5 1 0.67249658 0.28814824 0.00275648 1 + C C6 1 0.96484167 0.43696658 0.28156786 1 + C C7 1 0.74734118 0.63521352 0.43838825 1 + C C8 1 0.80986362 0.48662698 0.85611010 1 + C C9 1 0.32156846 0.00183734 0.88356070 1 +",-154.25906500000002 +6995,C-72754-2980-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.68348000 +_cell_length_b 4.83015000 +_cell_length_c 3.63366000 +_cell_angle_alpha 112.14258000 +_cell_angle_beta 103.01446000 +_cell_angle_gamma 120.56805000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.95459390 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47838651 0.41905738 0.57144428 1 + C C1 1 0.47884774 0.22755584 0.78560103 1 + C C2 1 0.47680364 0.72676324 0.22548803 1 + C C3 1 0.47763963 0.41938786 0.19212093 1 + C C4 1 0.47654861 0.72745554 0.84647662 1 + C C5 1 0.47586036 0.91874173 0.63214071 1 +",-154.123173 +2269,C-40140-2962-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45897000 +_cell_length_b 5.43142000 +_cell_length_c 6.25634000 +_cell_angle_alpha 106.06200000 +_cell_angle_beta 88.66068000 +_cell_angle_gamma 84.93496000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 79.88260125 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83289439 0.44183140 0.70870465 1 + C C1 1 0.83725812 0.69458839 0.11440494 1 + C C2 1 0.80082360 0.69917288 0.36560741 1 + C C3 1 0.34416926 0.27250157 0.36676825 1 + C C4 1 0.31694835 0.56564547 0.42465697 1 + C C5 1 0.90356888 0.40883127 0.94301845 1 + C C6 1 0.67838924 -0.01630143 0.77358519 1 + C C7 1 0.46416136 0.24281828 -0.04374857 1 + C C8 1 0.23088114 0.84166355 0.82149226 1 + C C9 1 0.29795092 0.58520203 0.67275198 1 + C C10 1 0.77759558 0.96774329 0.53477779 1 + C C11 1 0.37220296 0.12525215 0.14147974 1 + C C12 1 0.84950574 0.21396105 0.49510859 1 + C C13 1 0.30777736 0.83943360 0.06161134 1 +",-154.13121500000003 +7105,C-141068-2442-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43264000 +_cell_length_b 3.11645000 +_cell_length_c 6.41708000 +_cell_angle_alpha 71.06940000 +_cell_angle_beta 78.98299000 +_cell_angle_gamma 72.42757000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.63577431 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87773132 0.41556028 0.11236800 1 + C C1 1 0.21157424 0.41339467 0.44644110 1 + C C2 1 0.43492772 0.41256224 0.00145943 1 + C C3 1 0.76842330 0.41247433 0.33463459 1 + C C4 1 0.54521564 0.41370429 0.77948960 1 + C C5 1 0.10259878 0.41029829 0.66862138 1 +",-154.46119433333334 +2354,C-152569-5742-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43540000 +_cell_length_b 5.43674000 +_cell_length_c 5.78292000 +_cell_angle_alpha 68.41261000 +_cell_angle_beta 77.81470000 +_cell_angle_gamma 90.19235000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 69.31764178 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47616632 0.81647502 0.14539297 1 + C C1 1 0.94142704 0.33575634 0.21164930 1 + C C2 1 0.77277698 0.61392163 0.55658457 1 + C C3 1 0.39384861 0.38891765 0.30649750 1 + C C4 1 0.34645668 0.60802046 0.40944138 1 + C C5 1 0.06722497 0.34793362 -0.04574518 1 + C C6 1 0.72035822 0.83269088 0.66002287 1 + C C7 1 0.63446034 0.40519551 0.82094684 1 + C C8 1 0.04322071 0.87366402 0.01214276 1 + C C9 1 0.17380152 0.88616466 0.75453919 1 +",-154.095918 +6271,C-113060-2504-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51032000 +_cell_length_b 4.72912000 +_cell_length_c 6.40717000 +_cell_angle_alpha 83.76187000 +_cell_angle_beta 78.62706000 +_cell_angle_gamma 74.53249000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.74239784 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35959360 1.07436420 0.56159475 1 + C C1 1 1.30241047 0.96966304 0.77056316 1 + C C2 1 0.54563102 0.87684599 0.38646980 1 + C C3 1 0.83991536 0.47898805 0.19668222 1 + C C4 1 0.10020661 0.91513974 0.24107264 1 + C C5 1 0.03744369 0.49152233 0.78623799 1 + C C6 1 0.19822666 0.41417140 0.54689949 1 + C C7 1 0.30027605 0.64416440 0.10847064 1 + C C8 1 0.41500784 0.66024881 0.85911321 1 + C C9 1 0.69435238 0.53637213 0.43260681 1 + C C10 1 0.12496278 0.20015226 0.90183704 1 + C C11 1 0.02706574 0.18850084 0.11659806 1 +",-154.2406825 +10021,C-172953-2094-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49102000 +_cell_length_b 4.35640000 +_cell_length_c 5.36240000 +_cell_angle_alpha 138.21753000 +_cell_angle_beta 89.98795000 +_cell_angle_gamma 106.64813000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01081364 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39712415 0.36850043 0.40120328 1 + C C1 1 0.31510568 0.20450312 0.03096211 1 + C C2 1 0.02799296 0.62866952 0.66077502 1 + C C3 1 0.92228325 0.41737454 0.03147522 1 + C C4 1 0.84069862 0.25339774 0.66132888 1 + C C5 1 0.21042134 -0.00660006 0.40190197 1 +",-154.19495700000002 +4130,C-34639-131-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48833000 +_cell_length_b 4.30492000 +_cell_length_c 4.97391000 +_cell_angle_alpha 73.19706000 +_cell_angle_beta 120.03874000 +_cell_angle_gamma 106.81294000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.47846390 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78658262 0.60098291 -0.06671678 1 + C C1 1 0.78675332 0.60088158 0.43331152 1 + C C2 1 0.91113219 0.97580742 0.37056917 1 + C C3 1 0.91096150 0.97590876 0.87054087 1 + C C4 1 0.28649448 0.10094830 0.68329204 1 + C C5 1 0.41109919 0.47587311 0.12055932 1 + C C6 1 0.28661562 0.10091722 0.18329308 1 + C C7 1 0.41122033 0.47584203 0.62056035 1 +",-154.54624875 +890,C-170331-6356-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48171000 +_cell_length_b 3.69019000 +_cell_length_c 4.84503000 +_cell_angle_alpha 57.33927000 +_cell_angle_beta 75.09853000 +_cell_angle_gamma 70.31606000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01260930 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.09640187 0.67790361 0.24252813 1 + C C1 1 0.51815463 -0.03451892 0.11165461 1 + C C2 1 0.55023168 0.26043118 0.74665655 1 + C C3 1 -0.02817910 0.54813497 0.61564771 1 + C C4 1 0.29421168 0.20435746 0.31837476 1 + C C5 1 0.77471795 1.02146620 0.54021164 1 +",-154.312452 +3803,C-148223-6845-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37477000 +_cell_length_b 4.07905000 +_cell_length_c 4.27385000 +_cell_angle_alpha 115.01104000 +_cell_angle_beta 121.99159000 +_cell_angle_gamma 79.73653000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.13842581 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76588939 0.73136702 0.32013878 1 + C C1 1 0.18172610 0.57235271 0.58837851 1 + C C2 1 0.74590988 0.09630102 0.95638368 1 + C C3 1 0.00104265 0.44178112 0.77782466 1 + C C4 1 0.43471508 0.38334620 0.10291728 1 + C C5 1 0.69027584 0.72920895 0.92484251 1 + C C6 1 0.25424179 0.25451378 0.29321086 1 + C C7 1 0.66931917 0.09410522 0.56056072 1 +",-154.22351 +2739,C-113039-2678-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45597000 +_cell_length_b 4.76813000 +_cell_length_c 8.72565000 +_cell_angle_alpha 113.88992000 +_cell_angle_beta 100.54976000 +_cell_angle_gamma 93.53712000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 90.79223495 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.50432317 0.40782674 0.15092009 1 + C C1 1 0.90186406 0.92999142 0.93485599 1 + C C2 1 0.47728161 0.15397520 0.98266182 1 + C C3 1 0.81780840 0.93071077 0.63761374 1 + C C4 1 0.22328960 0.83988675 0.51711924 1 + C C5 1 0.82199299 0.43693586 0.65121905 1 + C C6 1 0.42176770 0.71120953 0.12920394 1 + C C7 1 1.12654127 1.01824982 0.40820137 1 + C C8 1 0.16290294 0.49618328 0.41729166 1 + C C9 1 -0.06037579 0.26977160 0.76117861 1 + C C10 1 0.23473377 0.34912458 0.53832787 1 + C C11 1 -0.14950018 0.76619027 0.74763652 1 + C C12 1 0.57703792 0.35444928 0.30660054 1 + C C13 1 0.53948662 0.34603935 0.87477193 1 + C C14 1 0.54740100 1.00158334 0.29964785 1 + C C15 1 0.83268540 0.68956232 1.01605128 1 +",-154.179623125 +8155,C-172949-8358-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.31824000 +_cell_length_b 3.51825000 +_cell_length_c 3.51751000 +_cell_angle_alpha 59.93568000 +_cell_angle_beta 90.00271000 +_cell_angle_gamma 89.99717000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.54009761 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46849794 0.90969174 0.90729877 1 + C C1 1 0.80108879 0.90981938 0.21167372 1 + C C2 1 0.13574987 0.21382473 0.90753499 1 + C C3 1 0.30104032 0.44599335 0.13898645 1 + C C4 1 0.63580977 0.14155044 0.44353202 1 + C C5 1 0.96848250 0.44586426 0.44349695 1 +",-154.40953083333332 +6960,C-141033-8048-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48135000 +_cell_length_b 3.68776000 +_cell_length_c 4.21986000 +_cell_angle_alpha 104.95891000 +_cell_angle_beta 89.96405000 +_cell_angle_gamma 109.63639000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97850094 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58359845 0.17196995 0.39941461 1 + C C1 1 0.46094342 0.92593773 0.02544482 1 + C C2 1 0.03973202 0.08331262 0.89512639 1 + C C3 1 0.00552598 1.01544965 0.53016411 1 + C C4 1 -0.21575946 0.56949088 0.32364463 1 + C C5 1 1.26411569 0.52915187 0.10180744 1 +",-154.31075983333332 +6285,C-177256-4099-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43072000 +_cell_length_b 5.66136000 +_cell_length_c 4.20486000 +_cell_angle_alpha 85.32946000 +_cell_angle_beta 89.77983000 +_cell_angle_gamma 98.09830000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.08970841 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68866133 0.90248978 1.06042465 1 + C C1 1 0.68842655 0.90357240 0.39310583 1 + C C2 1 0.36169283 0.39453431 0.84343784 1 + C C3 1 0.86171195 0.39453800 0.34338632 1 + C C4 1 0.86144390 0.39568055 0.67618230 1 + C C5 1 0.18841021 0.90357634 0.89316510 1 + C C6 1 0.18862686 0.90249334 0.56038327 1 + C C7 1 0.36141057 0.39567489 0.17616619 1 +",-154.44737125 +2028,C-56522-2971-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45609000 +_cell_length_b 3.66343000 +_cell_length_c 6.43512000 +_cell_angle_alpha 96.70985000 +_cell_angle_beta 79.01192000 +_cell_angle_gamma 70.45147000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.53264460 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20131300 1.01645423 0.21291354 1 + C C1 1 0.19187984 0.51505297 0.73241128 1 + C C2 1 -0.22568222 0.49813734 0.58583788 1 + C C3 1 0.76832057 0.98949380 0.10575469 1 + C C4 1 0.36773028 0.11067346 0.78170829 1 + C C5 1 0.59389149 0.90347246 0.53831534 1 + C C6 1 1.05409547 0.06985102 0.45057836 1 + C C7 1 0.90754676 0.94287593 0.86855162 1 +",-154.28062125 +5744,C-152577-7771-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52157000 +_cell_length_b 4.96837000 +_cell_length_c 5.97380000 +_cell_angle_alpha 59.49365000 +_cell_angle_beta 76.48147000 +_cell_angle_gamma 71.89766000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.02409820 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.03589668 0.12671708 0.48132815 1 + C C1 1 1.14010731 0.90374574 0.73228553 1 + C C2 1 0.30033509 -0.02209036 0.30591609 1 + C C3 1 0.45934741 0.62855457 0.49364373 1 + C C4 1 0.81861026 0.42540221 0.93970153 1 + C C5 1 0.86968425 0.06763726 0.12355668 1 + C C6 1 0.64478068 0.61465819 0.09902102 1 + C C7 1 0.69588060 0.43490964 0.38008516 1 + C C8 1 0.34324124 0.56761473 0.76593234 1 + C C9 1 0.06169646 0.83993983 0.00449847 1 +",-154.077457 +9260,C-170346-7491-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50662000 +_cell_length_b 4.87522000 +_cell_length_c 6.05545000 +_cell_angle_alpha 85.14505000 +_cell_angle_beta 113.81433000 +_cell_angle_gamma 120.56837000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.60200910 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.06688920 0.53151983 0.18092457 1 + C C1 1 0.30988295 0.05545798 0.30405529 1 + C C2 1 0.68501617 1.03235440 0.56958934 1 + C C3 1 0.57726160 0.32274882 0.93914681 1 + C C4 1 0.51763275 0.89870071 0.17179593 1 + C C5 1 0.57872328 0.42593843 0.31430475 1 + C C6 1 0.41192558 0.01354576 0.92945121 1 + C C7 1 0.13664233 0.88116398 0.66591599 1 + C C8 1 0.25537999 0.37819247 0.68640508 1 + C C9 1 0.82143664 0.52989782 0.59263343 1 +",-154.075777 +6615,C-142763-5042-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47416000 +_cell_length_b 4.27985000 +_cell_length_c 4.80260000 +_cell_angle_alpha 90.01147000 +_cell_angle_beta 121.00312000 +_cell_angle_gamma 89.98937000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.58972406 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19179489 0.12561916 0.00801726 1 + C C1 1 0.56520645 1.12547353 0.38198441 1 + C C2 1 0.69144362 0.79205502 0.50795313 1 + C C3 1 0.56516993 0.29217971 0.88197027 1 + C C4 1 0.19166304 0.29205950 0.50801242 1 + C C5 1 0.06495240 0.62546841 0.38190375 1 + C C6 1 0.69161187 0.62560784 1.00793956 1 + C C7 1 0.06502311 0.79218202 0.88192018 1 +",-154.51891125 +2443,C-96665-6528-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.70425000 +_cell_length_b 4.18190000 +_cell_length_c 5.32150000 +_cell_angle_alpha 59.37738000 +_cell_angle_beta 64.38035000 +_cell_angle_gamma 59.42416000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.35024305 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81229688 0.92164506 0.55444482 1 + C C1 1 0.60076450 0.32673474 0.36300121 1 + C C2 1 0.19558042 0.53940031 0.55435570 1 + C C3 1 0.16024274 0.26806435 0.86160834 1 + C C4 1 0.75626121 0.48102992 0.05289551 1 + C C5 1 0.54360775 0.88585842 0.86148842 1 +",-154.11446433333333 +1565,C-34631-1494-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.01793000 +_cell_length_b 4.20712000 +_cell_length_c 4.85108000 +_cell_angle_alpha 89.81677000 +_cell_angle_beta 74.28717000 +_cell_angle_gamma 72.20625000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.24206655 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.62003096 0.95179818 0.34822652 1 + C C1 1 0.62000625 -0.04819686 0.84822939 1 + C C2 1 0.62313612 0.11789704 0.09754621 1 + C C3 1 0.62338424 0.61784385 0.84752450 1 + C C4 1 0.62348621 0.61781600 0.34750824 1 + C C5 1 0.62017503 0.45176526 0.59821976 1 + C C6 1 0.62009158 0.45178969 0.09823043 1 + C C7 1 0.62328581 0.11786095 0.59752884 1 +",-154.41403 +1808,C-184084-4554-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49441000 +_cell_length_b 4.13429000 +_cell_length_c 6.39955000 +_cell_angle_alpha 108.80019000 +_cell_angle_beta 101.24951000 +_cell_angle_gamma 89.99378000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.13459377 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.94904609 0.67971639 0.21931471 1 + C C1 1 0.62641370 0.67646634 0.57441197 1 + C C2 1 0.39738756 1.12878207 0.11729554 1 + C C3 1 0.39696473 0.76424506 1.11666156 1 + C C4 1 0.28078297 0.51146506 0.87872596 1 + C C5 1 0.05657176 0.60793290 0.43608894 1 + C C6 1 0.70891593 1.04567821 0.73551117 1 + C C7 1 0.94970389 0.31594838 0.22042250 1 + C C8 1 0.70885908 0.46713617 0.73556979 1 + C C9 1 0.28093979 0.14417863 0.87884515 1 +",-154.15576 +4300,C-126169-9026-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48159000 +_cell_length_b 3.68879000 +_cell_length_c 4.21287000 +_cell_angle_alpha 104.63440000 +_cell_angle_beta 90.05419000 +_cell_angle_gamma 109.64665000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98503189 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53653037 0.60469432 0.99814978 1 + C C1 1 0.79326026 0.12182422 0.56962869 1 + C C2 1 0.56992831 0.67686028 0.36344696 1 + C C3 1 0.11469996 0.76129298 0.86699478 1 + C C4 1 0.31231732 0.15947688 0.79210408 1 + C C5 1 -0.00817231 0.51989292 0.49437752 1 +",-154.30813033333334 +1533,C-130546-1595-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48131000 +_cell_length_b 3.68892000 +_cell_length_c 4.21676000 +_cell_angle_alpha 104.81623000 +_cell_angle_beta 89.95061000 +_cell_angle_gamma 109.63069000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99174114 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.90937941 0.44281197 0.65721261 1 + C C1 1 0.42925872 0.48166318 -0.12023851 1 + C C2 1 0.68865533 0.99748688 0.45101127 1 + C C3 1 0.22855082 0.08378321 0.95513222 1 + C C4 1 0.11050952 0.84116434 0.58214624 1 + C C5 1 0.65000921 0.92655923 0.08593087 1 +",-154.3092815 +7591,C-136221-5891-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42612000 +_cell_length_b 4.22758000 +_cell_length_c 4.22739000 +_cell_angle_alpha 92.21309000 +_cell_angle_beta 90.02257000 +_cell_angle_gamma 90.01990000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.32637095 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45896628 0.78185995 0.78477341 1 + C C1 1 0.45898802 0.43287383 0.72481945 1 + C C2 1 0.45892482 0.84339739 0.13433587 1 + C C3 1 0.95890165 0.27587977 0.70025530 1 + C C4 1 -0.04104610 0.92695677 0.64030325 1 + C C5 1 0.95901482 0.86585309 0.29101282 1 +",-154.3154865 +31,C-184080-2077-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44237000 +_cell_length_b 4.61722000 +_cell_length_c 6.37646000 +_cell_angle_alpha 95.25967000 +_cell_angle_beta 88.66276000 +_cell_angle_gamma 105.37640000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 69.04118214 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.03853963 0.57647491 0.48133088 1 + C C1 1 0.43025582 0.49702044 0.35955151 1 + C C2 1 0.02737293 0.73441277 0.66685517 1 + C C3 1 0.28906577 1.28958021 0.88952152 1 + C C4 1 0.71773663 0.14312543 0.85567180 1 + C C5 1 0.45403757 0.60859371 -0.03325464 1 + C C6 1 0.53611684 0.70186431 0.17949549 1 + C C7 1 0.70127953 1.02122806 0.25840031 1 + C C8 1 0.55864123 -0.18594360 0.78840827 1 + C C9 1 0.27237871 0.16777296 0.29320899 1 +",-154.07629400000002 +9261,C-102887-506-57,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48499000 +_cell_length_b 4.08638000 +_cell_length_c 4.67862000 +_cell_angle_alpha 83.32660000 +_cell_angle_beta 105.41707000 +_cell_angle_gamma 90.00192000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.46606275 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46885211 0.64231894 0.34438525 1 + C C1 1 -0.03198289 0.41747537 0.34224862 1 + C C2 1 0.79780412 0.34876985 0.00089326 1 + C C3 1 1.08491825 0.11126854 0.57301695 1 + C C4 1 0.31008321 0.82327800 0.02946585 1 + C C5 1 0.73848577 0.70471237 0.88572867 1 + C C6 1 0.25513286 0.17877062 0.91461092 1 + C C7 1 0.58361727 -0.11541747 0.57098857 1 +",-154.36713375 +7898,C-96692-7228-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.24058000 +_cell_length_b 3.62787000 +_cell_length_c 3.27836000 +_cell_angle_alpha 75.52429000 +_cell_angle_beta 130.49933000 +_cell_angle_gamma 90.11374000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.24267638 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.90851014 0.13834052 0.58702335 1 + C C1 1 0.85364975 0.75651828 0.79962600 1 + C C2 1 0.12129310 0.37476010 1.01318591 1 + C C3 1 0.26977823 1.13874191 0.58711700 1 + C C4 1 0.48256119 0.37516150 1.01327957 1 + C C5 1 0.53742158 0.75698374 0.80067691 1 +",-154.20191016666666 +9764,C-113068-6749-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50430000 +_cell_length_b 3.29781000 +_cell_length_c 7.49617000 +_cell_angle_alpha 60.18975000 +_cell_angle_beta 71.56505000 +_cell_angle_gamma 67.81949000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.10084783 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.20089031 1.04057213 0.49618935 1 + C C1 1 0.08502202 0.57912290 0.95782284 1 + C C2 1 0.90074118 0.52516285 0.65393118 1 + C C3 1 0.82794442 0.76378518 0.13089258 1 + C C4 1 0.64248633 0.71063681 0.82696930 1 + C C5 1 0.93200534 0.24729011 0.28888909 1 + C C6 1 0.54048562 0.24119933 0.65388382 1 + C C7 1 0.18965189 0.04718299 0.13089713 1 +",-154.11227 +4185,C-142785-5183-57,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.35354000 +_cell_length_b 2.45421000 +_cell_length_c 8.09082000 +_cell_angle_alpha 107.63219000 +_cell_angle_beta 66.42404000 +_cell_angle_gamma 111.42196000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 55.84730536 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.05605739 0.06080045 0.30467641 1 + C C1 1 -0.05439347 0.93986873 0.73718585 1 + C C2 1 0.54534299 0.51985972 1.01764623 1 + C C3 1 0.67563168 -0.00549901 0.92749209 1 + C C4 1 0.56538465 0.87184721 0.36036559 1 + C C5 1 0.31461492 0.33677295 0.45047198 1 + C C6 1 0.30683836 0.59640872 0.21420708 1 + C C7 1 0.07580616 0.41430303 0.64680367 1 +",-154.20223375 +2743,C-90800-1393-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.43674000 +_cell_length_b 4.86819000 +_cell_length_c 6.39358000 +_cell_angle_alpha 103.38271000 +_cell_angle_beta 100.54459000 +_cell_angle_gamma 117.14373000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 87.30612180 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73818352 0.07499900 -0.04400615 1 + C C1 1 0.20265779 0.70846682 0.12896302 1 + C C2 1 0.60191937 0.77385553 0.79302328 1 + C C3 1 0.67154971 0.33692190 0.29140914 1 + C C4 1 0.53844581 0.39206127 0.48169012 1 + C C5 1 -0.26315363 0.72082115 0.60303913 1 + C C6 1 0.98829074 0.66095913 0.29517921 1 + C C7 1 0.28326183 0.44922491 0.78816715 1 + C C8 1 0.53234865 0.03515949 0.12751954 1 + C C9 1 0.01468423 0.89096081 0.49501983 1 + C C10 1 0.25605317 0.22065767 0.58709780 1 + C C11 1 0.06772491 0.40151302 -0.04596767 1 +",-154.22128916666665 +5332,C-189740-9333-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.95144000 +_cell_length_b 5.56998000 +_cell_length_c 4.20455000 +_cell_angle_alpha 53.78375000 +_cell_angle_beta 72.35971000 +_cell_angle_gamma 82.91170000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 70.96314027 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.23235614 0.78378224 0.88085700 1 + C C1 1 0.22992148 0.78209859 0.54962473 1 + C C2 1 0.63230878 0.38363433 0.08100935 1 + C C3 1 0.43186185 0.58325610 0.48137186 1 + C C4 1 1.03200282 0.98330816 0.28129309 1 + C C5 1 0.62983871 0.38215325 0.74959587 1 + C C6 1 -0.16788225 0.18348244 0.68113853 1 + C C7 1 0.82970974 0.18171194 0.34995231 1 + C C8 1 0.02951032 0.98185080 0.94992849 1 + C C9 1 0.42938422 0.58162604 0.15010176 1 +",-154.436549 +2154,C-170896-9077-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44018000 +_cell_length_b 4.18638000 +_cell_length_c 6.73932000 +_cell_angle_alpha 68.39361000 +_cell_angle_beta 79.69205000 +_cell_angle_gamma 90.03120000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 62.80886241 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45832940 0.46392135 0.20904224 1 + C C1 1 0.98534942 -0.00886499 0.15892707 1 + C C2 1 0.10770929 1.15842498 0.91852244 1 + C C3 1 0.32300881 0.62034073 0.48938595 1 + C C4 1 0.66196241 0.26878489 0.81173398 1 + C C5 1 0.76910899 0.51080204 0.59642449 1 + C C6 1 -0.03558098 0.31305079 0.19860190 1 + C C7 1 0.44138006 0.78548870 0.24890113 1 +",-154.2447525 +3291,C-41264-888-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51411000 +_cell_length_b 3.51938000 +_cell_length_c 3.31794000 +_cell_angle_alpha 90.00361000 +_cell_angle_beta 89.98684000 +_cell_angle_gamma 59.98703000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.53234565 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24473803 0.71471572 0.95544517 1 + C C1 1 0.17126970 0.25124959 0.45546527 1 + C C2 1 -0.06023401 1.01951789 0.28761147 1 + C C3 1 0.47561724 -0.05294128 0.78757026 1 + C C4 1 0.47596811 0.25132682 0.12098587 1 + C C5 1 0.93966523 0.71475697 0.62095526 1 +",-154.40917716666667 +9398,C-194844-3110-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45796000 +_cell_length_b 7.51849000 +_cell_length_c 8.49900000 +_cell_angle_alpha 124.08789000 +_cell_angle_beta 73.16896000 +_cell_angle_gamma 90.08011000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 121.91274603 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40416959 0.52321765 0.44907819 1 + C C1 1 0.82798759 0.62366687 0.02967487 1 + C C2 1 0.60042584 0.60663064 0.75897780 1 + C C3 1 1.04487751 0.68457252 0.31192485 1 + C C4 1 0.49548595 0.27101926 0.86198087 1 + C C5 1 0.39627466 0.06351765 -0.04605888 1 + C C6 1 0.56924041 0.25104791 0.28140210 1 + C C7 1 0.43738325 0.70270563 0.41937195 1 + C C8 1 1.33358352 0.07182878 0.51812764 1 + C C9 1 0.79284982 0.11332508 0.05777783 1 + C C10 1 0.88336694 0.11773081 0.46766650 1 + C C11 1 0.23822840 0.94882298 0.61572875 1 + C C12 1 0.20922478 0.68233564 0.14841783 1 + C C13 1 0.60548051 0.02693883 0.74905117 1 + C C14 1 -0.03463352 0.24590618 0.38531031 1 + C C15 1 -0.19036953 0.50756300 0.54366587 1 + C C16 1 -0.05080464 0.37621090 0.90906802 1 + C C17 1 1.00721043 0.63192617 0.85241414 1 +",-154.08876222222224 +5977,C-126167-1633-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42997000 +_cell_length_b 2.42992000 +_cell_length_c 8.71276000 +_cell_angle_alpha 97.26385000 +_cell_angle_beta 82.08672000 +_cell_angle_gamma 59.97677000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.95906585 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59521717 0.86699124 0.21793017 1 + C C1 1 0.22194585 0.89045706 -0.11481375 1 + C C2 1 0.53212398 0.60111222 0.55502957 1 + C C3 1 0.26099091 0.53466263 0.21868822 1 + C C4 1 0.88787587 0.55780886 0.88604888 1 + C C5 1 0.86658982 -0.06664231 0.55419471 1 +",-154.45483716666666 +5911,C-193946-2107-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48099000 +_cell_length_b 3.68826000 +_cell_length_c 4.21885000 +_cell_angle_alpha 75.15628000 +_cell_angle_beta 89.94482000 +_cell_angle_gamma 70.37027000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99384910 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10903159 0.39166958 -0.00691629 1 + C C1 1 0.53085631 0.54794677 0.12424991 1 + C C2 1 0.64971809 0.30492779 0.49723947 1 + C C3 1 0.07120992 0.46214452 0.62804974 1 + C C4 1 0.33065691 0.94624196 0.19926960 1 + C C5 1 0.85051788 0.90708598 0.42181897 1 +",-154.3098305 +8146,C-56512-1663-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42898000 +_cell_length_b 3.69331000 +_cell_length_c 6.68480000 +_cell_angle_alpha 73.04855000 +_cell_angle_beta 85.67149000 +_cell_angle_gamma 86.06612000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.13172590 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70293975 0.26087451 0.11218579 1 + C C1 1 0.20295123 0.76088917 0.36219620 1 + C C2 1 0.70314239 0.92794684 0.27899657 1 + C C3 1 0.20311960 0.42793362 1.02900596 1 + C C4 1 0.20312604 0.42796287 0.52901866 1 + C C5 1 0.70293938 0.26089435 0.61220623 1 + C C6 1 0.20294214 0.76087009 0.86220616 1 + C C7 1 0.70313137 -0.07205575 0.77902014 1 +",-154.43619125 +5072,C-13906-5787-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.30660000 +_cell_length_b 3.64111000 +_cell_length_c 4.18498000 +_cell_angle_alpha 62.16608000 +_cell_angle_beta 100.90483000 +_cell_angle_gamma 92.30980000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.68493367 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10500319 0.89858100 0.25572850 1 + C C1 1 -0.08696910 0.68502088 1.06272131 1 + C C2 1 0.41214982 0.62480317 0.56319364 1 + C C3 1 1.10480037 0.27904229 0.25559113 1 + C C4 1 0.41235264 0.24434188 0.56333101 1 + C C5 1 0.60412211 0.83836328 0.75620082 1 +",-154.13597483333334 +9209,C-34633-9015-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46873000 +_cell_length_b 3.78439000 +_cell_length_c 5.68828000 +_cell_angle_alpha 90.04793000 +_cell_angle_beta 115.96659000 +_cell_angle_gamma 90.00802000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.77864584 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74522827 0.72857872 0.71517143 1 + C C1 1 0.61705284 0.92263321 0.08247400 1 + C C2 1 0.40740690 0.22226444 0.87526080 1 + C C3 1 0.47332183 0.60798321 0.44026500 1 + C C4 1 0.40670746 0.62309672 0.87486458 1 + C C5 1 0.29203393 0.92200501 0.25509976 1 + C C6 1 0.74585602 0.11613588 0.71550730 1 + C C7 1 0.47391514 0.23536461 0.44069283 1 +",-154.11033875 +207,C-102915-7408-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45634000 +_cell_length_b 4.41480000 +_cell_length_c 6.42764000 +_cell_angle_alpha 83.85572000 +_cell_angle_beta 101.01863000 +_cell_angle_gamma 74.09968000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 64.85551909 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.37151532 0.99123933 0.17785701 1 + C C1 1 0.44069712 0.49335031 0.30241094 1 + C C2 1 0.36586669 0.06301106 0.72437849 1 + C C3 1 0.92084057 1.06811989 0.83845303 1 + C C4 1 1.03143710 0.06019585 1.05155766 1 + C C5 1 0.65324049 0.14357452 0.38486597 1 + C C6 1 -0.15268677 0.64140505 0.26134601 1 + C C7 1 0.25164662 1.07310330 0.51107419 1 +",-154.1527775 +3333,C-177252-751-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48441000 +_cell_length_b 3.82435000 +_cell_length_c 5.98329000 +_cell_angle_alpha 59.63502000 +_cell_angle_beta 77.97026000 +_cell_angle_gamma 71.01684000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.31531363 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75970097 0.45071845 0.83249623 1 + C C1 1 0.21152434 0.37992599 0.99754829 1 + C C2 1 0.58246245 0.96339435 0.66976393 1 + C C3 1 -0.02898406 1.07944568 0.77594909 1 + C C4 1 0.46123024 0.65559750 0.21977121 1 + C C5 1 0.63490238 0.14302397 0.38310804 1 + C C6 1 0.24664245 0.02641363 0.27704454 1 + C C7 1 0.00916972 0.72615882 0.05487467 1 +",-154.222055 +7192,C-13661-7792-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43742000 +_cell_length_b 4.86162000 +_cell_length_c 9.13301000 +_cell_angle_alpha 70.87911000 +_cell_angle_beta 89.93240000 +_cell_angle_gamma 59.83966000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 86.62433733 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.02447365 0.23204069 0.25182807 1 + C C1 1 0.40604169 0.80115919 0.06876913 1 + C C2 1 0.64413242 0.06411453 0.26541329 1 + C C3 1 0.60472206 0.10238430 -0.17368946 1 + C C4 1 1.01855249 0.18851708 0.74609669 1 + C C5 1 0.88626500 0.82120105 0.54985439 1 + C C6 1 0.18509942 0.52218392 0.50073363 1 + C C7 1 1.02567779 0.68180317 0.31409880 1 + C C8 1 0.61580863 0.59177873 0.24071558 1 + C C9 1 0.80670449 0.90014250 -0.00992812 1 + C C10 1 0.89525236 0.31194463 0.57072828 1 + C C11 1 1.23845270 -0.03090879 0.56082150 1 +",-154.24648249999998 +1041,C-13677-4233-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45657000 +_cell_length_b 3.66278000 +_cell_length_c 6.47614000 +_cell_angle_alpha 99.52326000 +_cell_angle_beta 100.93974000 +_cell_angle_gamma 109.59041000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.22162595 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.35133867 0.80674152 0.15181746 1 + C C1 1 0.81687463 0.72038886 0.57344487 1 + C C2 1 0.52929456 0.27952588 0.43545592 1 + C C3 1 0.94076725 0.24894648 0.29005220 1 + C C4 1 1.11270355 0.64678499 0.23868805 1 + C C5 1 0.51110018 0.76566018 0.91562188 1 + C C6 1 -0.04587926 0.75791384 0.80961783 1 + C C7 1 0.35431237 0.88076005 0.48640959 1 +",-154.2867025 +9164,C-56489-4783-59,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43159000 +_cell_length_b 5.70980000 +_cell_length_c 4.20398000 +_cell_angle_alpha 78.31596000 +_cell_angle_beta 90.03114000 +_cell_angle_gamma 88.22674000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.12943149 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31879676 0.80224404 0.93357951 1 + C C1 1 0.87952076 0.30972611 0.93207692 1 + C C2 1 -0.12035738 0.30760600 0.26588918 1 + C C3 1 0.81879676 0.80224404 0.43357951 1 + C C4 1 0.31891861 0.80012394 0.26739176 1 + C C5 1 0.81891861 0.80012394 0.76739176 1 + C C6 1 0.37952076 0.30972611 0.43207692 1 + C C7 1 0.37964262 0.30760600 0.76588918 1 +",-154.447435 +9943,C-148258-4740-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45374000 +_cell_length_b 4.59121000 +_cell_length_c 7.14098000 +_cell_angle_alpha 98.03863000 +_cell_angle_beta 107.26293000 +_cell_angle_gamma 111.65535000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.52585029 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.19301486 0.99586857 0.36883223 1 + C C1 1 -0.03522375 0.42841804 0.97179577 1 + C C2 1 0.96199931 0.62045668 0.32790866 1 + C C3 1 0.12907126 0.71959501 0.89457820 1 + C C4 1 1.00611132 1.04113184 0.67878731 1 + C C5 1 0.12696523 0.52526053 0.53762431 1 + C C6 1 1.08531530 0.10553446 0.18721326 1 + C C7 1 0.20249094 0.21580159 0.88993746 1 + C C8 1 0.84211701 0.68448267 0.65942004 1 + C C9 1 0.89629152 1.14974846 0.49696569 1 + C C10 1 0.24822771 0.46230864 0.20630597 1 + C C11 1 -0.10799340 -0.06774496 -0.02351079 1 +",-154.07222916666666 +3668,C-73669-4812-64,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.73027000 +_cell_length_b 4.93323000 +_cell_length_c 5.73137000 +_cell_angle_alpha 87.88767000 +_cell_angle_beta 129.05703000 +_cell_angle_gamma 113.50883000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.61407981 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.02938936 0.49765775 0.14568423 1 + C C1 1 0.72862786 0.00996028 0.60946361 1 + C C2 1 0.03317944 0.02594864 0.28570859 1 + C C3 1 0.38157067 0.05196087 0.64592776 1 + C C4 1 0.48843227 0.98805628 1.11219547 1 + C C5 1 0.58787230 0.38828342 0.79122304 1 + C C6 1 0.81594349 0.53285084 0.64810047 1 + C C7 1 0.10584830 0.87880031 0.75763249 1 + C C8 1 0.04323766 0.35045001 0.61756241 1 + C C9 1 0.26061096 0.84355524 0.25526638 1 + C C10 1 0.69460855 0.32445755 0.25754109 1 + C C11 1 0.34744707 0.36632421 0.29394577 1 +",-154.17714 +3976,C-141022-7340-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48817000 +_cell_length_b 3.51689000 +_cell_length_c 4.30467000 +_cell_angle_alpha 65.90519000 +_cell_angle_beta 106.76560000 +_cell_angle_gamma 89.99352000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.62407358 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27151666 0.94124624 0.70111297 1 + C C1 1 1.10490734 0.35815169 0.36767563 1 + C C2 1 -0.06181667 0.27457957 0.03444630 1 + C C3 1 0.43824067 1.02481836 1.03434230 1 + C C4 1 0.60484999 0.60791291 0.36777963 1 + C C5 1 0.77157401 0.69148503 0.70100897 1 +",-154.54878483333331 +3606,C-170882-2973-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37527000 +_cell_length_b 3.79057000 +_cell_length_c 4.07857000 +_cell_angle_alpha 108.53435000 +_cell_angle_beta 100.25445000 +_cell_angle_gamma 107.04491000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.13583749 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.84628359 0.44956622 0.13309769 1 + C C1 1 0.21328321 0.74432667 0.45161498 1 + C C2 1 0.47608340 0.26030576 0.26407227 1 + C C3 1 1.01834593 0.11330151 0.97640627 1 + C C4 1 0.04186732 0.08107104 0.60938509 1 + C C5 1 0.36136191 0.47706569 0.61170454 1 + C C6 1 0.69856102 0.71776088 -0.02583620 1 + C C7 1 0.58415151 0.93447573 0.32198976 1 +",-154.22449875 +10087,C-57169-8585-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.76134000 +_cell_length_b 4.30369000 +_cell_length_c 4.39793000 +_cell_angle_alpha 76.65120000 +_cell_angle_beta 64.12492000 +_cell_angle_gamma 64.43180000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.70279528 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79192017 0.02307487 0.83084404 1 + C C1 1 0.25677604 -0.12858726 0.68088035 1 + C C2 1 0.71743466 0.41022920 0.22102671 1 + C C3 1 0.99119004 0.64238632 0.45073347 1 + C C4 1 0.55434837 0.26141058 0.06933667 1 + C C5 1 0.35477993 0.64071683 0.45065818 1 + C C6 1 0.08904490 0.41167230 0.22083105 1 + C C7 1 0.62859559 -0.12713115 0.68064772 1 +",-154.07953875 +2101,C-145325-7931-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43203000 +_cell_length_b 3.24694000 +_cell_length_c 8.70142000 +_cell_angle_alpha 68.52573000 +_cell_angle_beta 89.34670000 +_cell_angle_gamma 67.08914000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.20486222 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71692961 0.11251181 0.25389909 1 + C C1 1 0.80102160 0.94408509 0.83676556 1 + C C2 1 0.30100204 0.94438873 0.33716514 1 + C C3 1 0.46701982 0.61231848 0.50366717 1 + C C4 1 0.55106797 0.44416659 0.08692451 1 + C C5 1 0.05093139 0.44427842 0.58699748 1 + C C6 1 0.96688324 0.61243031 0.00374014 1 + C C7 1 0.21694917 0.11220817 0.75349951 1 +",-154.467775 +4473,C-90863-258-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43238000 +_cell_length_b 3.24654000 +_cell_length_c 13.18455000 +_cell_angle_alpha 121.33545000 +_cell_angle_beta 97.56533000 +_cell_angle_gamma 93.05463000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 87.23904219 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.00085124 0.35612257 0.89161226 1 + C C1 1 0.44342685 0.13482858 0.83565268 1 + C C2 1 0.33192905 0.69065447 0.72475557 1 + C C3 1 0.44261607 0.13672644 0.33524355 1 + C C4 1 0.66454971 0.02442440 0.55788337 1 + C C5 1 0.66588620 1.02368138 0.05807640 1 + C C6 1 0.33212790 0.69182460 0.22453458 1 + C C7 1 0.77651249 0.46946260 0.16857767 1 + C C8 1 0.77607116 0.46888798 0.66868268 1 + C C9 1 1.10891706 0.80211939 0.50207946 1 + C C10 1 0.99810151 0.35790004 0.39116728 1 + C C11 1 0.11029743 0.80077434 0.00241530 1 +",-154.45393583333333 +7603,C-157683-5975-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43057000 +_cell_length_b 3.14333000 +_cell_length_c 6.69127000 +_cell_angle_alpha 91.94257000 +_cell_angle_beta 112.80622000 +_cell_angle_gamma 109.85935000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.50687917 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27089220 -0.03870901 0.29900024 1 + C C1 1 0.27191660 0.62949860 0.96554002 1 + C C2 1 0.27030657 0.29071014 0.63333133 1 + C C3 1 0.60311092 0.17734393 0.52201555 1 + C C4 1 0.60472849 0.84887546 0.18804624 1 + C C5 1 0.60506132 0.51458388 0.85531862 1 +",-154.46530816666666 +1112,C-157711-6174-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43198000 +_cell_length_b 4.45682000 +_cell_length_c 5.84612000 +_cell_angle_alpha 125.53454000 +_cell_angle_beta 81.10804000 +_cell_angle_gamma 120.78411000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.36416230 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89815969 0.20572312 0.33772541 1 + C C1 1 0.89801807 0.53898490 0.00450483 1 + C C2 1 0.56498837 0.42838512 0.44842798 1 + C C3 1 0.56492369 0.09493760 0.78176183 1 + C C4 1 0.56479641 0.76157251 0.11530496 1 + C C5 1 0.89818217 0.87243644 0.67091720 1 +",-154.44888083333333 +2725,C-145309-7611-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.41554000 +_cell_length_b 4.89562000 +_cell_length_c 3.41982000 +_cell_angle_alpha 101.53619000 +_cell_angle_beta 105.00704000 +_cell_angle_gamma 108.38521000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.87796099 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.12131975 0.55069524 1.02590666 1 + C C1 1 0.32835424 0.63572788 0.48839251 1 + C C2 1 0.28575277 0.38578564 0.69606410 1 + C C3 1 0.82835424 0.13572788 0.48839251 1 + C C4 1 0.16388248 0.80068079 0.81816093 1 + C C5 1 0.78575277 0.88578564 0.69606410 1 + C C6 1 0.62131975 0.05069524 0.02590666 1 + C C7 1 0.66388248 0.30068079 0.81816093 1 +",-154.1088425 +5592,C-141033-8048-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47736000 +_cell_length_b 2.47766000 +_cell_length_c 6.77928000 +_cell_angle_alpha 89.99263000 +_cell_angle_beta 111.44615000 +_cell_angle_gamma 120.02569000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.65850041 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20376158 0.75447726 0.30888308 1 + C C1 1 0.31102444 0.30834198 0.63947968 1 + C C2 1 0.42525586 0.86569901 0.97391009 1 + C C3 1 0.98137057 0.14316717 0.39225237 1 + C C4 1 0.87072780 0.58811963 0.05799873 1 + C C5 1 0.08974545 0.69827824 0.72295844 1 +",-154.53282566666667 +3293,C-172917-5417-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51729000 +_cell_length_b 3.31903000 +_cell_length_c 4.83663000 +_cell_angle_alpha 133.35728000 +_cell_angle_beta 111.34453000 +_cell_angle_gamma 89.98654000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.54440675 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46790346 0.04262542 0.71026510 1 + C C1 1 0.16325354 0.40490219 0.40572127 1 + C C2 1 0.69939335 0.34013016 0.17369169 1 + C C3 1 0.16316515 0.37615168 0.71033998 1 + C C4 1 0.39567877 0.00690036 0.17424143 1 + C C5 1 0.69960453 -0.02187161 0.47830552 1 +",-154.40934716666666 +4776,C-73626-2668-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48789000 +_cell_length_b 4.30502000 +_cell_length_c 6.57966000 +_cell_angle_alpha 109.09618000 +_cell_angle_beta 79.09234000 +_cell_angle_gamma 89.98587000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 65.24297220 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.14942585 -0.05522554 0.90679756 1 + C C1 1 0.98323764 0.77822449 0.23986367 1 + C C2 1 0.64946108 0.44480807 0.90682456 1 + C C3 1 0.52587253 0.56993247 0.15670111 1 + C C4 1 0.85904022 -0.09677749 0.48985638 1 + C C5 1 0.81617227 0.61175976 0.57359321 1 + C C6 1 0.48336674 0.27820699 0.23982801 1 + C C7 1 0.69209028 0.73646840 0.82355209 1 + C C8 1 0.19213064 0.23650590 0.82358534 1 + C C9 1 0.31610823 0.11179410 0.57362331 1 + C C10 1 0.02597025 1.06990904 1.15668703 1 + C C11 1 0.35913248 0.40320411 0.48981303 1 +",-154.5486975 +9071,C-73653-6772-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48284000 +_cell_length_b 3.54221000 +_cell_length_c 7.04106000 +_cell_angle_alpha 63.10405000 +_cell_angle_beta 80.05043000 +_cell_angle_gamma 69.75318000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 51.80378608 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55136109 0.77538154 0.51854970 1 + C C1 1 -0.12818764 0.40343647 0.24828383 1 + C C2 1 0.16450058 0.29277007 0.77102281 1 + C C3 1 0.37390313 0.27045828 0.37707279 1 + C C4 1 0.84604376 0.66431023 0.04182700 1 + C C5 1 0.17996850 0.51495348 0.52051148 1 + C C6 1 0.53693760 0.55308980 0.76903828 1 + C C7 1 0.34359958 0.79725844 0.91289621 1 +",-154.13113 +3552,C-193911-8410-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.40168000 +_cell_length_b 3.45238000 +_cell_length_c 5.34286000 +_cell_angle_alpha 97.42184000 +_cell_angle_beta 98.01805000 +_cell_angle_gamma 92.16724000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.51234545 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33148330 0.67652254 0.86291230 1 + C C1 1 -0.14576465 0.64368190 0.17893774 1 + C C2 1 0.49587944 0.31734112 0.18942806 1 + C C3 1 0.14106531 0.42702858 1.01710814 1 + C C4 1 0.38250783 0.42233239 0.44437073 1 + C C5 1 0.97590392 0.78608092 0.69011612 1 + C C6 1 0.61870312 0.46020348 0.69993518 1 + C C7 1 0.62833480 -0.04108655 0.03929752 1 + C C8 1 0.08821288 0.68179524 0.43472200 1 + C C9 1 0.84546545 0.14500828 0.84002000 1 +",-154.113471 +10051,C-96694-8817-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43095000 +_cell_length_b 3.26245000 +_cell_length_c 6.56718000 +_cell_angle_alpha 90.87634000 +_cell_angle_beta 110.82083000 +_cell_angle_gamma 113.83758000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.75298183 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.20944187 0.88501624 0.65042616 1 + C C1 1 0.20820214 0.54866244 0.31784497 1 + C C2 1 0.87659905 0.33022885 0.09525665 1 + C C3 1 0.21008161 0.21790641 0.98418713 1 + C C4 1 0.87467518 0.66220812 0.42829123 1 + C C5 1 -0.12341945 0.99795473 0.76166737 1 +",-154.46798983333335 +2372,C-57126-7464-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42510000 +_cell_length_b 4.15220000 +_cell_length_c 6.19035000 +_cell_angle_alpha 70.43737000 +_cell_angle_beta 78.41162000 +_cell_angle_gamma 89.83754000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.39799672 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64016707 0.02608681 -0.05621747 1 + C C1 1 0.87567932 0.32539313 0.47810655 1 + C C2 1 0.18980517 0.17204073 0.84562308 1 + C C3 1 -0.00309233 0.56534530 0.23050157 1 + C C4 1 0.54493582 0.71168954 0.13316053 1 + C C5 1 0.34299138 0.78240595 0.55317527 1 + C C6 1 0.31443888 0.41001722 0.59755053 1 + C C7 1 0.85874319 0.95340971 0.52032866 1 +",-154.2219875 +1183,C-136212-1087-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51360000 +_cell_length_b 4.62662000 +_cell_length_c 5.47749000 +_cell_angle_alpha 111.72446000 +_cell_angle_beta 92.83630000 +_cell_angle_gamma 81.47792000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.52160724 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.14927865 0.25848767 0.07272879 1 + C C1 1 0.62203786 0.48711712 0.77031806 1 + C C2 1 0.68354135 0.04415363 -0.01150759 1 + C C3 1 -0.11287235 -0.05937316 0.38401184 1 + C C4 1 0.68555505 0.27848776 0.48410855 1 + C C5 1 0.14337933 0.39528563 0.37832178 1 + C C6 1 0.06870128 0.75443847 0.54375397 1 + C C7 1 0.59359837 0.79650823 0.71653547 1 + C C8 1 0.90507356 0.82621431 0.12654019 1 + C C9 1 1.10853969 0.50180474 0.93902484 1 +",-154.129085 +7270,C-170877-2118-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52290000 +_cell_length_b 3.99023000 +_cell_length_c 4.94874000 +_cell_angle_alpha 92.48800000 +_cell_angle_beta 75.27164000 +_cell_angle_gamma 99.75844000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.48464235 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.65645299 0.89898500 0.65260431 1 + C C1 1 0.63108624 0.75215726 0.90387947 1 + C C2 1 0.23066384 0.19639071 0.15835943 1 + C C3 1 0.67727632 0.95457796 0.15843382 1 + C C4 1 0.05776874 0.45469478 0.39826167 1 + C C5 1 0.61108059 0.69647380 0.39824280 1 + C C6 1 0.53046528 0.39883221 0.90386043 1 + C C7 1 0.75843861 0.25226147 0.65250477 1 +",-154.07628875 +5829,C-134164-924-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48473000 +_cell_length_b 4.08580000 +_cell_length_c 4.67960000 +_cell_angle_alpha 96.67087000 +_cell_angle_beta 74.56221000 +_cell_angle_gamma 89.99916000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.45994956 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.04337640 0.91028921 0.77419574 1 + C C1 1 -0.01463799 0.26596719 0.89029195 1 + C C2 1 1.20212981 0.72905857 0.46001009 1 + C C3 1 0.70089076 0.50358378 0.46245439 1 + C C4 1 0.31283787 0.97145462 0.23264585 1 + C C5 1 -0.18616166 0.19699424 0.23078175 1 + C C6 1 0.52944464 0.43499761 0.80373429 1 + C C7 1 0.47040316 0.79066848 0.91843674 1 +",-154.3688425 +3567,C-102891-3492-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43056000 +_cell_length_b 5.28512000 +_cell_length_c 7.21733000 +_cell_angle_alpha 88.09952000 +_cell_angle_beta 71.70750000 +_cell_angle_gamma 77.65329000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 85.93375398 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03033442 0.27695182 0.35373318 1 + C C1 1 0.52924938 -0.05561259 0.52110404 1 + C C2 1 0.02891727 0.38874654 0.79922740 1 + C C3 1 1.02828480 0.61193435 0.68839403 1 + C C4 1 0.02927841 0.94436608 1.02107695 1 + C C5 1 0.53026840 0.27699345 0.85381920 1 + C C6 1 0.52837279 0.05591150 0.96613540 1 + C C7 1 0.52836943 0.61186785 0.18828358 1 + C C8 1 0.02698613 0.72363510 0.13369119 1 + C C9 1 1.02839940 0.05591039 0.46611425 1 + C C10 1 0.52691276 0.72370487 0.63378447 1 + C C11 1 0.52900241 0.38869132 0.29911741 1 +",-154.43528166666667 +4940,C-80160-4880-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49844000 +_cell_length_b 4.26138000 +_cell_length_c 4.83695000 +_cell_angle_alpha 111.32514000 +_cell_angle_beta 90.17326000 +_cell_angle_gamma 89.97586000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.97183681 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60542897 -0.10358833 0.37477340 1 + C C1 1 0.10447491 0.46254416 0.42958261 1 + C C2 1 0.10505335 0.69164518 0.24941342 1 + C C3 1 0.60582512 0.32236884 0.79564956 1 + C C4 1 1.10645476 0.75647601 0.74076287 1 + C C5 1 0.10625986 0.52709842 0.92099764 1 + C C6 1 0.60464327 0.27780588 0.45511882 1 + C C7 1 0.60636566 -0.05900656 0.71523907 1 +",-154.2380525 +3077,C-145343-7716-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48978000 +_cell_length_b 4.94586000 +_cell_length_c 6.09453000 +_cell_angle_alpha 69.25335000 +_cell_angle_beta 78.22567000 +_cell_angle_gamma 90.01322000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.48962279 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83846837 0.85594025 0.87035215 1 + C C1 1 0.38412964 0.06324928 0.77774370 1 + C C2 1 0.20790184 0.20434683 0.13719807 1 + C C3 1 0.54884749 0.89594447 0.45385008 1 + C C4 1 0.34014120 0.36501226 0.86855985 1 + C C5 1 -0.11578184 0.55468568 0.77874431 1 + C C6 1 0.68040351 0.02535079 0.19285263 1 + C C7 1 1.09611754 0.30583449 0.36265941 1 + C C8 1 1.13283443 0.61534676 0.28466982 1 + C C9 1 0.02105844 0.71676863 0.51013216 1 + C C10 1 0.70487113 0.75768322 0.14111442 1 + C C11 1 0.52364475 0.16319364 0.50666579 1 +",-154.21543833333334 +2664,C-126159-6870-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.47262000 +_cell_length_b 3.65430000 +_cell_length_c 6.35229000 +_cell_angle_alpha 62.58034000 +_cell_angle_beta 75.94832000 +_cell_angle_gamma 58.21310000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.82229364 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.01081487 0.76308201 0.97634345 1 + C C1 1 0.49240393 0.98044900 0.26974483 1 + C C2 1 0.72700774 0.29721386 0.87490690 1 + C C3 1 0.24489568 0.08020119 0.58103128 1 + C C4 1 0.24529878 0.60418719 0.76959781 1 + C C5 1 0.01060978 1.15516270 0.37486242 1 + C C6 1 0.49222004 0.45667913 0.08114124 1 + C C7 1 1.01373163 0.45793950 0.67539553 1 + C C8 1 0.72387736 0.60253196 0.17547523 1 + C C9 1 0.72689159 0.90504588 0.47628051 1 +",-154.08534500000002 +1335,C-170366-7168-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51660000 +_cell_length_b 3.31944000 +_cell_length_c 3.51856000 +_cell_angle_alpha 89.99618000 +_cell_angle_beta 120.00073000 +_cell_angle_gamma 90.01373000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.56969815 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51768258 0.32285699 0.31579876 1 + C C1 1 0.21298113 -0.01187308 0.31556561 1 + C C2 1 0.21315814 0.65553557 1.01183710 1 + C C3 1 0.44507750 0.82285414 0.77975539 1 + C C4 1 0.74957506 0.48807240 0.77967621 1 + C C5 1 0.74937978 0.15555127 0.08386194 1 +",-154.41202833333332 +8836,C-13679-1830-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45938000 +_cell_length_b 5.27360000 +_cell_length_c 7.49897000 +_cell_angle_alpha 73.25364000 +_cell_angle_beta 93.78544000 +_cell_angle_gamma 90.02601000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 92.91446289 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.00071072 0.32957400 0.64211508 1 + C C1 1 0.08958636 0.55247015 0.73147509 1 + C C2 1 0.14615538 0.81916725 0.37392266 1 + C C3 1 0.55320232 0.14356118 0.70711599 1 + C C4 1 0.66889069 0.16728161 0.39412927 1 + C C5 1 0.60828767 0.53010004 0.85169618 1 + C C6 1 0.21636076 0.58118566 0.32155851 1 + C C7 1 0.61966628 0.97090701 0.58438486 1 + C C8 1 0.15785719 0.58365058 0.11316700 1 + C C9 1 0.11704103 0.80771900 0.57956039 1 + C C10 1 0.13854888 0.27968267 0.10532557 1 + C C11 1 0.62226602 0.25126360 0.99590829 1 + C C12 1 0.62869000 0.70844643 0.99520416 1 + C C13 1 0.59915002 0.01781830 0.91009946 1 + C C14 1 0.15350940 0.10624885 0.29663306 1 + C C15 1 0.76400361 0.42612307 0.42191152 1 +",-154.073185625 +6606,C-136208-4716-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48758000 +_cell_length_b 4.30389000 +_cell_length_c 3.51634000 +_cell_angle_alpha 65.89995000 +_cell_angle_beta 90.00231000 +_cell_angle_gamma 73.21481000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.60011124 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.14268309 0.04560592 0.41695283 1 + C C1 1 1.19065025 0.37893925 0.75028616 1 + C C2 1 0.69054617 0.37886218 0.50038575 1 + C C3 1 1.02387951 0.71219551 0.83371909 1 + C C4 1 0.52398358 0.71227258 0.08361950 1 + C C5 1 0.35721284 0.04552885 0.16705242 1 +",-154.546343 +3961,C-41300-4225-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48383000 +_cell_length_b 5.70003000 +_cell_length_c 6.18942000 +_cell_angle_alpha 67.65400000 +_cell_angle_beta 101.58922000 +_cell_angle_gamma 102.60295000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 78.41778697 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51413397 0.59589343 0.88960302 1 + C C1 1 0.59263358 0.87372654 0.76912451 1 + C C2 1 0.78175842 0.42261811 0.59984521 1 + C C3 1 0.04405445 0.33392760 0.21623384 1 + C C4 1 0.92184647 0.47114968 0.83075664 1 + C C5 1 0.89199420 0.21119218 0.03762571 1 + C C6 1 0.32036797 0.04637811 0.05876419 1 + C C7 1 0.60528109 0.50023524 0.16999391 1 + C C8 1 0.33687890 0.81861543 0.31456461 1 + C C9 1 0.49770277 0.96889009 0.48904257 1 + C C10 1 0.20956538 0.25789545 0.62120641 1 + C C11 1 0.76872297 0.64988089 0.34535748 1 + C C12 1 1.05710459 0.13499031 0.44290161 1 + C C13 1 0.18433144 -0.00126956 0.82749280 1 +",-154.37197785714287 +4247,C-13897-9657-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47507000 +_cell_length_b 3.72195000 +_cell_length_c 4.24890000 +_cell_angle_alpha 115.99166000 +_cell_angle_beta 90.00805000 +_cell_angle_gamma 90.00077000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.18240622 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.72282683 0.21274692 0.38723095 1 + C C1 1 0.22285119 0.23301745 0.61013459 1 + C C2 1 0.22265046 0.82419956 0.60985408 1 + C C3 1 0.72274002 0.77811508 0.10923395 1 + C C4 1 0.72264392 0.62157417 0.38747504 1 + C C5 1 0.22277888 0.66765283 0.88812908 1 +",-154.28846233333334 +7921,C-90858-8157-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.33939000 +_cell_length_b 3.35734000 +_cell_length_c 7.55085000 +_cell_angle_alpha 105.87969000 +_cell_angle_beta 105.71688000 +_cell_angle_gamma 42.97628000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 55.18381525 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36914060 0.28423198 0.21197814 1 + C C1 1 0.35196446 0.26896113 0.55794276 1 + C C2 1 0.61134304 0.52955483 0.26963687 1 + C C3 1 0.62422870 0.54036652 0.92632561 1 + C C4 1 0.23387736 0.15099229 0.36062834 1 + C C5 1 -0.08205008 0.83451458 0.64812866 1 + C C6 1 0.74628362 0.66240509 0.12218464 1 + C C7 1 0.05635100 0.97290628 0.83717188 1 +",-154.18953 +9488,C-53801-6753-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43190000 +_cell_length_b 3.99256000 +_cell_length_c 4.62856000 +_cell_angle_alpha 96.06045000 +_cell_angle_beta 74.63770000 +_cell_angle_gamma 90.14290000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.07787769 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85486350 0.18160093 0.83095190 1 + C C1 1 0.29978998 0.06932215 -0.05857709 1 + C C2 1 0.18820171 0.84730474 0.16354749 1 + C C3 1 0.63337847 0.73427465 0.27377540 1 + C C4 1 0.96608524 0.40379683 0.60893760 1 + C C5 1 0.52090100 0.51671459 0.49882819 1 +",-154.45855266666666 +4358,C-184058-8674-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.45539000 +_cell_length_b 4.78569000 +_cell_length_c 5.88727000 +_cell_angle_alpha 101.66478000 +_cell_angle_beta 97.91588000 +_cell_angle_gamma 135.44914000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.00245495 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.04865298 -0.14321492 0.47123228 1 + C C1 1 1.06150196 0.18268121 0.47706842 1 + C C2 1 0.69075967 0.12493369 0.61341741 1 + C C3 1 0.67462475 0.91714023 0.78006360 1 + C C4 1 1.11882259 0.62105679 0.05578882 1 + C C5 1 0.81015622 0.99898244 0.19286237 1 + C C6 1 0.03591206 0.58443858 0.78295701 1 + C C7 1 0.78536485 0.64872832 1.17306982 1 + C C8 1 0.71402120 0.64046730 0.63544635 1 + C C9 1 0.09042650 0.27171968 0.05258493 1 +",-154.24503 +3453,C-47618-2147-59,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42993000 +_cell_length_b 4.20530000 +_cell_length_c 5.88054000 +_cell_angle_alpha 87.21099000 +_cell_angle_beta 73.98654000 +_cell_angle_gamma 90.01200000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.68485487 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95992622 0.84438638 0.57030002 1 + C C1 1 -0.03945097 0.17765798 0.56951955 1 + C C2 1 0.12225425 0.31056549 0.05401462 1 + C C3 1 0.62169453 0.47732222 0.05472489 1 + C C4 1 0.12167139 0.97730402 1.05474099 1 + C C5 1 0.45992048 0.34438020 0.57033709 1 + C C6 1 0.46054421 0.67765820 0.56954742 1 + C C7 1 0.62224221 0.81058131 0.05403683 1 +",-154.43626375 +449,C-193936-350-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48432000 +_cell_length_b 4.59650000 +_cell_length_c 6.02171000 +_cell_angle_alpha 101.92404000 +_cell_angle_beta 114.35111000 +_cell_angle_gamma 105.70902000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.19486189 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51132832 0.20403191 0.22680659 1 + C C1 1 0.57107493 1.12037519 0.82999379 1 + C C2 1 0.23475416 0.30330916 0.40137484 1 + C C3 1 0.59255237 0.63926959 0.59112852 1 + C C4 1 0.30170414 0.28483100 0.97789171 1 + C C5 1 0.52541137 0.65621935 0.01465832 1 + C C6 1 0.25568258 0.82069156 0.16233055 1 + C C7 1 0.26364920 0.07237207 0.54545277 1 + C C8 1 0.31530045 0.73727192 0.76548194 1 + C C9 1 0.56426238 -0.12996834 0.44740338 1 +",-154.381382 +8688,C-148270-9360-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43049000 +_cell_length_b 4.20468000 +_cell_length_c 5.65732000 +_cell_angle_alpha 90.31301000 +_cell_angle_beta 94.79510000 +_cell_angle_gamma 90.21799000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.61086406 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.13196133 0.18900810 0.41696558 1 + C C1 1 0.63196133 0.68900810 0.41696558 1 + C C2 1 0.39109754 -0.02578311 0.91755429 1 + C C3 1 0.13153724 0.85632899 0.41742762 1 + C C4 1 0.63153724 0.35632899 0.41742762 1 + C C5 1 0.89109754 0.47421689 -0.08244571 1 + C C6 1 0.39067346 0.64153779 0.91801633 1 + C C7 1 -0.10932654 0.14153779 0.91801633 1 +",-154.454205 +749,C-126159-6870-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43124000 +_cell_length_b 3.17651000 +_cell_length_c 7.68178000 +_cell_angle_alpha 61.70566000 +_cell_angle_beta 98.11315000 +_cell_angle_gamma 66.08632000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.46791037 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34084567 0.55611656 0.61646763 1 + C C1 1 0.33990016 -0.10909299 -0.05000316 1 + C C2 1 0.00811340 0.99777642 0.39402779 1 + C C3 1 0.34114896 0.22157797 0.28302655 1 + C C4 1 0.00724899 0.33337290 0.72768435 1 + C C5 1 1.00706602 0.66627553 0.06095713 1 +",-154.46217633333333 +2738,C-157681-4063-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47949000 +_cell_length_b 3.80184000 +_cell_length_c 7.90077000 +_cell_angle_alpha 108.32530000 +_cell_angle_beta 89.98915000 +_cell_angle_gamma 89.98299000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 70.70058222 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.93955326 0.58256841 0.99303982 1 + C C1 1 0.44006410 0.48468316 0.26067948 1 + C C2 1 -0.06045320 0.19436923 0.98107503 1 + C C3 1 0.43977022 1.02470058 0.88781199 1 + C C4 1 0.93999625 0.48416034 0.16602740 1 + C C5 1 0.44006488 0.23475658 0.73840080 1 + C C6 1 0.44021596 0.38378427 0.41076309 1 + C C7 1 0.94023175 0.32160202 0.48839248 1 + C C8 1 0.43971252 0.63267174 0.89889499 1 + C C9 1 0.94013647 0.22040767 0.63845721 1 +",-154.071557 +1485,C-170882-2973-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45436000 +_cell_length_b 5.31290000 +_cell_length_c 7.90447000 +_cell_angle_alpha 77.75911000 +_cell_angle_beta 103.38900000 +_cell_angle_gamma 87.51290000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 97.52648370 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45561509 0.32306079 0.43783186 1 + C C1 1 0.41584660 0.05631522 1.00005820 1 + C C2 1 0.61507753 0.50238037 0.14657645 1 + C C3 1 -0.54829775 0.57662165 0.96875458 1 + C C4 1 0.29366723 0.19922241 0.81104544 1 + C C5 1 0.62675435 0.75616080 0.53180588 1 + C C6 1 0.86164848 0.59895581 0.86064231 1 + C C7 1 0.20128314 0.51642725 0.25111618 1 + C C8 1 1.07455438 0.80987781 0.25672596 1 + C C9 1 0.73751712 0.84435761 0.70662512 1 + C C10 1 0.04498808 0.88097422 0.42574580 1 + C C11 1 0.20585648 0.01408760 0.68772231 1 + C C12 1 1.02240098 0.14722787 0.47846519 1 + C C13 1 0.75486387 0.36866601 0.76439025 1 + C C14 1 0.60724185 0.48059687 0.57236730 1 + C C15 1 0.98131786 -0.01314367 0.08568239 1 +",-154.104555625 +5541,C-72703-290-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46383000 +_cell_length_b 3.79618000 +_cell_length_c 8.57597000 +_cell_angle_alpha 109.61037000 +_cell_angle_beta 106.69955000 +_cell_angle_gamma 108.92999000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 64.01765885 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39558597 0.38863430 0.28051859 1 + C C1 1 0.15599745 0.30968876 0.08034731 1 + C C2 1 1.11134909 0.66894342 0.35562067 1 + C C3 1 0.17341090 0.66552940 0.91989900 1 + C C4 1 1.11579460 0.09824079 0.64484621 1 + C C5 1 0.45542449 -0.04419032 0.55574225 1 + C C6 1 0.12159331 0.92817774 0.23730578 1 + C C7 1 0.41236103 0.74434380 0.12003176 1 + C C8 1 0.45847034 0.38533673 0.84489491 1 + C C9 1 0.44737961 0.12606426 0.96319372 1 +",-154.21067399999998 +3110,C-184070-3159-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48470000 +_cell_length_b 4.59649000 +_cell_length_c 5.48712000 +_cell_angle_alpha 69.49981000 +_cell_angle_beta 90.01558000 +_cell_angle_gamma 105.66103000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.21041047 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.19753942 0.53361675 0.35148868 1 + C C1 1 0.34734723 0.61719581 0.95398342 1 + C C2 1 0.53707974 1.00013473 0.88957654 1 + C C3 1 0.96952696 -0.13154866 0.57146019 1 + C C4 1 0.08623566 0.09907783 0.71561703 1 + C C5 1 -0.00635239 0.91724050 0.28598260 1 + C C6 1 0.57602250 1.08143999 0.13803539 1 + C C7 1 0.25392756 0.43521818 0.52611848 1 + C C8 1 0.36962526 0.66626567 0.66942878 1 + C C9 1 0.76507140 0.45284249 0.10166320 1 +",-154.380836 +5990,C-102754-6012-69,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46819000 +_cell_length_b 5.26429000 +_cell_length_c 9.30035000 +_cell_angle_alpha 89.92500000 +_cell_angle_beta 71.09298000 +_cell_angle_gamma 84.54792000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 113.74903674 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.08491210 0.78680583 0.86453771 1 + C C1 1 0.66586974 0.13672085 0.08874700 1 + C C2 1 0.27155445 0.45124582 0.55009752 1 + C C3 1 0.88092433 0.21468277 0.92212705 1 + C C4 1 0.81819787 0.91239820 0.53997557 1 + C C5 1 0.36430741 0.37747116 0.91544825 1 + C C6 1 0.07812211 0.03280941 0.78427690 1 + C C7 1 0.35194270 0.39710322 0.17260480 1 + C C8 1 0.45824878 0.27127077 0.40687481 1 + C C9 1 0.69253658 0.44706004 0.27102074 1 + C C10 1 0.65145835 0.38908240 0.64456831 1 + C C11 1 0.19289688 0.97982873 0.11600686 1 + C C12 1 0.39222592 0.53875060 0.78881326 1 + C C13 1 0.10099193 0.88038953 0.27822392 1 + C C14 1 0.32305716 0.54219587 0.04201189 1 + C C15 1 0.67072972 1.08439673 0.68636846 1 + C C16 1 0.58445713 0.72835579 0.32412608 1 + C C17 1 -0.03477091 0.09622674 0.40429851 1 + C C18 1 0.40275448 0.78675250 -0.01615335 1 + C C19 1 0.36589907 0.74256030 0.50254618 1 +",-154.0813235 +3544,C-170918-845-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.35412000 +_cell_length_b 4.50923000 +_cell_length_c 6.05503000 +_cell_angle_alpha 104.21519000 +_cell_angle_beta 87.23295000 +_cell_angle_gamma 83.22060000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 87.87001892 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.17517522 0.49387869 0.61593928 1 + C C1 1 -0.08028272 0.25474387 0.70686751 1 + C C2 1 0.62906186 0.52125303 0.41439886 1 + C C3 1 0.12739170 0.90503944 0.91112542 1 + C C4 1 1.29464445 0.76777252 0.07514027 1 + C C5 1 0.46410171 0.30752367 0.24740127 1 + C C6 1 0.93395172 0.77071649 0.72283726 1 + C C7 1 0.29179777 0.43966222 0.07278180 1 + C C8 1 0.81048901 0.97807175 0.59949300 1 + C C9 1 0.46145073 0.97950604 0.24497910 1 + C C10 1 0.62406227 0.84229200 0.40979967 1 + C C11 1 0.12264891 0.22645608 0.90673807 1 +",-154.2117475 +8533,C-134208-315-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52839000 +_cell_length_b 5.26286000 +_cell_length_c 5.55160000 +_cell_angle_alpha 89.95035000 +_cell_angle_beta 76.81414000 +_cell_angle_gamma 89.98278000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.92504825 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48695981 0.16807786 -0.02101879 1 + C C1 1 0.12243471 0.81863662 0.70608778 1 + C C2 1 0.78974566 0.30416432 0.37228739 1 + C C3 1 0.25803180 0.43819265 0.43557597 1 + C C4 1 0.91057608 0.16772294 0.13129743 1 + C C5 1 0.25866570 0.89692099 0.43512396 1 + C C6 1 0.54883743 0.44302376 0.85295016 1 + C C7 1 0.33742266 0.66772970 0.27886161 1 + C C8 1 0.45666728 0.66835106 1.03637362 1 + C C9 1 0.79031855 0.03071895 0.37156112 1 + C C10 1 0.12198968 0.51796217 0.70622686 1 + C C11 1 0.54921673 0.89379459 0.85274079 1 +",-154.15535583333337 +10031,C-72714-6010-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.06429000 +_cell_length_b 2.43293000 +_cell_length_c 7.58632000 +_cell_angle_alpha 71.93574000 +_cell_angle_beta 56.25288000 +_cell_angle_gamma 68.32787000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.29839598 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60279633 0.89375512 0.08365492 1 + C C1 1 0.49273119 0.33809599 0.19472517 1 + C C2 1 0.15903059 0.67158240 0.52813700 1 + C C3 1 0.82567638 0.00491464 0.86139846 1 + C C4 1 0.93562896 0.56061190 0.75040066 1 + C C5 1 0.26934264 0.22706785 0.41706638 1 +",-154.44498083333335 +328,C-102864-296-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.04818000 +_cell_length_b 4.92007000 +_cell_length_c 7.06266000 +_cell_angle_alpha 62.80705000 +_cell_angle_beta 77.23431000 +_cell_angle_gamma 68.24004000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 87.32972243 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24012175 0.77111992 0.95000866 1 + C C1 1 0.63760873 0.37899211 0.73657391 1 + C C2 1 0.73649123 0.27376632 0.25905062 1 + C C3 1 1.04593977 -0.04215680 0.25944169 1 + C C4 1 0.73657552 0.27622111 0.93981983 1 + C C5 1 0.03344012 0.97494481 0.05402838 1 + C C6 1 1.13119390 0.88297438 0.72777713 1 + C C7 1 0.55060824 0.46336686 1.05250893 1 + C C8 1 0.63243838 0.37938046 0.41907962 1 + C C9 1 0.31898211 0.69470004 0.41924913 1 + C C10 1 0.82382149 0.19124578 0.62433837 1 + C C11 1 0.33728846 0.67952282 0.62336791 1 +",-154.25587 +4478,C-80199-6032-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45984000 +_cell_length_b 5.07239000 +_cell_length_c 6.44891000 +_cell_angle_alpha 80.26313000 +_cell_angle_beta 88.81253000 +_cell_angle_gamma 84.56389000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 78.94808215 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47182270 0.21984366 0.80400287 1 + C C1 1 -0.01731475 0.63655165 0.14330511 1 + C C2 1 0.97184099 0.18699225 0.91111970 1 + C C3 1 -0.01183231 0.69383974 0.91292804 1 + C C4 1 0.48984113 0.71942542 0.80572569 1 + C C5 1 0.97556627 0.36395658 0.24512897 1 + C C6 1 -0.00893086 0.81230990 0.47791837 1 + C C7 1 -0.02557505 0.13616243 0.14161543 1 + C C8 1 0.47239721 0.27944409 0.58245812 1 + C C9 1 0.49115570 0.77973276 0.58412932 1 + C C10 1 -0.01560685 0.86421317 0.24704195 1 + C C11 1 0.97334544 0.30602463 0.47611034 1 +",-154.0686975 +8923,C-90829-2589-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44766000 +_cell_length_b 4.81038000 +_cell_length_c 6.46265000 +_cell_angle_alpha 90.76911000 +_cell_angle_beta 112.22020000 +_cell_angle_gamma 104.61116000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.65867123 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70978386 0.25455959 0.61681335 1 + C C1 1 0.71663342 0.11837214 0.19119970 1 + C C2 1 0.50360508 0.72962736 0.67213788 1 + C C3 1 0.22175229 0.55373714 -0.02035359 1 + C C4 1 -0.04006257 0.25185348 0.86871286 1 + C C5 1 0.45380833 0.08766200 0.94374996 1 + C C6 1 0.48476741 0.58479793 0.22705917 1 + C C7 1 0.43780871 0.94192181 0.49855559 1 + C C8 1 0.22631977 0.41762166 0.55245800 1 + C C9 1 0.97670013 0.42060905 0.30101891 1 + C C10 1 0.18133946 0.77764477 0.82622927 1 + C C11 1 0.76050889 -0.10587833 0.34484870 1 +",-154.31598 +3768,C-126136-4977-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.88999000 +_cell_length_b 4.83034000 +_cell_length_c 4.88970000 +_cell_angle_alpha 108.22391000 +_cell_angle_beta 59.54217000 +_cell_angle_gamma 66.76104000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 69.72637799 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.06697148 0.55724939 0.93057212 1 + C C1 1 0.12925710 1.00804007 0.44844090 1 + C C2 1 0.27481143 0.04147399 0.14474845 1 + C C3 1 0.06666259 0.09922440 0.00425287 1 + C C4 1 0.50531646 0.16404373 0.56236228 1 + C C5 1 0.81898370 0.51990861 0.18088396 1 + C C6 1 0.75543530 0.06959103 0.66496525 1 + C C7 1 0.38056101 0.91309811 0.54991333 1 + C C8 1 0.60999186 0.03596673 -0.03151421 1 + C C9 1 0.81910845 -0.02187016 1.10807184 1 +",-154.144283 +5161,C-177222-86-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.87073000 +_cell_length_b 4.66796000 +_cell_length_c 5.76508000 +_cell_angle_alpha 51.91510000 +_cell_angle_beta 80.77865000 +_cell_angle_gamma 94.17404000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.53824195 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38629868 0.73456249 0.41036958 1 + C C1 1 0.38482929 0.23836727 -0.06714066 1 + C C2 1 0.38583758 0.73434061 0.95962335 1 + C C3 1 0.38428698 0.36687842 0.09431514 1 + C C4 1 0.38565731 0.86295047 0.12097088 1 + C C5 1 0.38353010 0.05038068 0.64827431 1 + C C6 1 0.38493446 0.36705204 0.64329543 1 + C C7 1 0.38700831 0.05095151 0.40552197 1 +",-154.185435 +2270,C-90825-876-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47432000 +_cell_length_b 3.69605000 +_cell_length_c 6.19771000 +_cell_angle_alpha 76.37667000 +_cell_angle_beta 78.51235000 +_cell_angle_gamma 90.01553000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 53.91494598 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24183796 0.77820685 0.25125247 1 + C C1 1 0.57846146 0.44420880 0.57948207 1 + C C2 1 1.01192332 0.37132050 0.71337988 1 + C C3 1 0.33369838 0.14633632 0.06788879 1 + C C4 1 0.90011095 0.21670524 0.93410505 1 + C C5 1 0.24131894 0.37043201 0.25233773 1 + C C6 1 0.67056374 0.81380000 0.39529967 1 + C C7 1 0.67144405 0.22204677 0.39339433 1 +",-154.2068175 +7395,C-136208-4716-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48314000 +_cell_length_b 2.48264000 +_cell_length_c 10.49753000 +_cell_angle_alpha 103.66030000 +_cell_angle_beta 83.20332000 +_cell_angle_gamma 120.03087000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 54.44218331 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61272187 0.60724260 0.73819906 1 + C C1 1 0.27948841 0.33869410 0.13720016 1 + C C2 1 0.28003910 1.19030751 0.98785220 1 + C C3 1 0.61277638 0.20486114 0.33588686 1 + C C4 1 0.94622365 0.47312989 0.93775435 1 + C C5 1 -0.05459889 0.07178172 0.53669241 1 + C C6 1 0.61197700 0.45576108 0.58713433 1 + C C7 1 0.61238747 0.05506617 0.18698162 1 + C C8 1 0.94640235 0.92119834 0.38577348 1 + C C9 1 -0.05390965 0.32368266 0.78848073 1 +",-154.53383100000002 +209,C-28250-3871-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43258000 +_cell_length_b 3.99065000 +_cell_length_c 4.64484000 +_cell_angle_alpha 84.16839000 +_cell_angle_beta 105.58738000 +_cell_angle_gamma 89.77167000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.18399423 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22953394 0.60057545 0.49376191 1 + C C1 1 1.00850637 0.15585802 0.04950811 1 + C C2 1 0.56177451 1.26926569 0.15888497 1 + C C3 1 0.67638806 0.48660294 0.38465058 1 + C C4 1 0.34260454 0.82100788 0.71741995 1 + C C5 1 -0.10413082 -0.06607277 0.82686599 1 +",-154.4605776666667 +7732,C-172930-9950-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48197000 +_cell_length_b 3.84325000 +_cell_length_c 4.48867000 +_cell_angle_alpha 89.96542000 +_cell_angle_beta 123.57151000 +_cell_angle_gamma 89.99728000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.67467737 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.00268160 1.00442483 0.37211699 1 + C C1 1 0.73838585 0.59300042 0.60832389 1 + C C2 1 0.73503192 0.29873616 0.10463686 1 + C C3 1 0.73902177 0.00381795 0.60874140 1 + C C4 1 1.00188759 0.59331987 0.37169330 1 + C C5 1 0.00714068 0.29818168 0.87613797 1 +",-154.15138066666665 +744,C-41262-9862-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.77673000 +_cell_length_b 4.75913000 +_cell_length_c 3.90599000 +_cell_angle_alpha 114.24728000 +_cell_angle_beta 90.03521000 +_cell_angle_gamma 66.90332000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.79356341 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.72720832 0.55650283 0.10595556 1 + C C1 1 0.33056847 0.28577610 -0.31455028 1 + C C2 1 0.96187738 0.95465965 0.63104107 1 + C C3 1 0.57919568 1.15419335 1.26661138 1 + C C4 1 0.54458197 0.03964573 0.84671672 1 + C C5 1 -0.05911486 0.31026361 0.69839273 1 + C C6 1 0.69206668 0.44232968 0.41119618 1 + C C7 1 0.36442243 0.77825024 0.71245872 1 + C C8 1 0.31088318 0.64102964 -0.02539157 1 + C C9 1 0.90819004 0.81759327 0.23159038 1 +",-154.079439 +5150,C-107746-1080-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48019000 +_cell_length_b 2.48082000 +_cell_length_c 8.66194000 +_cell_angle_alpha 106.63044000 +_cell_angle_beta 89.99664000 +_cell_angle_gamma 120.01264000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.55685715 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33294911 0.45052386 0.60565816 1 + C C1 1 0.83316114 0.45147986 0.85705419 1 + C C2 1 0.79261182 0.36859262 0.29485762 1 + C C3 1 0.66744555 0.11956052 0.10844403 1 + C C4 1 0.45798567 0.70089014 0.79392222 1 + C C5 1 0.62468837 0.03344949 0.54301567 1 + C C6 1 0.50073302 0.78510322 0.35700054 1 + C C7 1 0.95901843 0.70257499 0.04585837 1 +",-154.53175125 +2758,C-136249-3748-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47434000 +_cell_length_b 3.68228000 +_cell_length_c 8.34442000 +_cell_angle_alpha 67.96200000 +_cell_angle_beta 72.86575000 +_cell_angle_gamma 90.10301000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 66.80122175 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.01424300 0.84059195 0.32332213 1 + C C1 1 0.37961670 0.41036125 0.95454531 1 + C C2 1 0.61772809 0.98175650 0.21930382 1 + C C3 1 -0.23604886 0.40403986 0.07158300 1 + C C4 1 0.52762616 0.83131640 0.80685851 1 + C C5 1 0.76727968 0.81273935 0.06850567 1 + C C6 1 0.37711258 0.00141394 0.95754431 1 + C C7 1 0.13124692 0.97165804 0.70268052 1 + C C8 1 0.28420789 0.31040573 0.55223088 1 + C C9 1 0.86470115 0.49787448 0.47217865 1 +",-154.185889 +9728,C-73637-6506-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.30613000 +_cell_length_b 3.28834000 +_cell_length_c 4.79966000 +_cell_angle_alpha 72.68033000 +_cell_angle_beta 63.30397000 +_cell_angle_gamma 49.01927000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.83780038 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69374036 0.77445288 0.86307273 1 + C C1 1 0.05463052 0.27426175 0.36304365 1 + C C2 1 0.69387343 0.27423152 0.36307354 1 + C C3 1 0.69365189 0.31557668 0.04362716 1 + C C4 1 0.33281254 0.31597571 0.04382295 1 + C C5 1 0.33299551 0.81572367 0.54383842 1 + C C6 1 0.05445796 0.77451347 0.86306330 1 + C C7 1 0.69382248 0.81533141 0.54360466 1 +",-154.331275 +2111,C-90833-5103-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44496000 +_cell_length_b 3.38252000 +_cell_length_c 8.65710000 +_cell_angle_alpha 122.46896000 +_cell_angle_beta 81.82759000 +_cell_angle_gamma 111.20790000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.18934821 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87241901 0.32078107 0.75105263 1 + C C1 1 0.15898458 0.24132279 0.08933764 1 + C C2 1 0.70913356 0.42970982 0.17982741 1 + C C3 1 0.65765068 0.94048414 0.79645234 1 + C C4 1 0.09427097 -0.09195043 0.89075986 1 + C C5 1 0.36523214 1.01607963 0.45850648 1 + C C6 1 0.43652278 0.35340575 0.65687307 1 + C C7 1 0.81267109 0.82531404 0.36835727 1 +",-154.17354625 +445,C-102875-8418-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.18840000 +_cell_length_b 4.44510000 +_cell_length_c 4.32836000 +_cell_angle_alpha 82.24980000 +_cell_angle_beta 75.08633000 +_cell_angle_gamma 73.42719000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.69066124 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46220308 0.36635242 0.78652157 1 + C C1 1 0.64766626 0.65230040 0.31439043 1 + C C2 1 0.33205650 0.65694490 0.62570574 1 + C C3 1 -0.03412185 0.34119063 0.30944686 1 + C C4 1 0.96729284 0.89025948 0.76282741 1 + C C5 1 0.83755246 0.18081179 0.60121261 1 + C C6 1 0.33378819 0.20626805 1.07807168 1 + C C7 1 0.64913703 0.89448363 1.07296400 1 +",-154.1678275 +8321,C-130530-3416-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42929000 +_cell_length_b 2.42931000 +_cell_length_c 8.77541000 +_cell_angle_alpha 86.16204000 +_cell_angle_beta 102.80921000 +_cell_angle_gamma 59.98832000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.74774493 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.62079774 -0.16989235 0.49143741 1 + C C1 1 0.68557427 0.27262525 0.82163064 1 + C C2 1 0.42675730 0.29012124 0.15167527 1 + C C3 1 0.35343973 -0.06103544 0.82244244 1 + C C4 1 0.75989801 0.62421499 0.15133951 1 + C C5 1 0.28739054 0.49657580 0.49174673 1 +",-154.44724033333333 +7979,C-113064-8679-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43144000 +_cell_length_b 3.03277000 +_cell_length_c 8.74409000 +_cell_angle_alpha 72.28118000 +_cell_angle_beta 73.81044000 +_cell_angle_gamma 84.58405000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.98128070 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95541092 0.95492288 0.84883222 1 + C C1 1 0.62147210 -0.04637959 0.18259925 1 + C C2 1 0.37167765 -0.04534740 0.93243819 1 + C C3 1 0.45567062 -0.04466473 0.34864277 1 + C C4 1 0.20524474 -0.04604667 0.09893714 1 + C C5 1 0.12207664 0.95607659 0.68207647 1 + C C6 1 0.70582070 0.95651247 0.59844355 1 + C C7 1 0.87195133 0.95496715 0.43225382 1 +",-154.4598525 +132,C-145350-4405-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45599000 +_cell_length_b 3.66261000 +_cell_length_c 6.44473000 +_cell_angle_alpha 104.71596000 +_cell_angle_beta 101.00571000 +_cell_angle_gamma 70.43717000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.47657901 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56117454 0.66356533 0.24370315 1 + C C1 1 0.57661945 0.87647804 0.48818142 1 + C C2 1 0.20326422 0.71172775 0.57608375 1 + C C3 1 0.83812768 0.78657161 -0.07951843 1 + C C4 1 0.78954430 0.26077710 0.29409690 1 + C C5 1 0.29597849 0.76283437 0.81327744 1 + C C6 1 0.93570915 -0.16981951 0.15717586 1 + C C7 1 0.35271026 0.28053161 0.44014070 1 +",-154.2811725 +7413,C-150719-574-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44373000 +_cell_length_b 6.94499000 +_cell_length_c 7.99015000 +_cell_angle_alpha 96.21026000 +_cell_angle_beta 107.85268000 +_cell_angle_gamma 100.13058000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 125.14831670 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.92339536 0.55814199 1.02644222 1 + C C1 1 0.41482915 0.31670667 0.64327242 1 + C C2 1 0.32431413 0.59554298 0.41302035 1 + C C3 1 0.84416437 0.36861832 1.04086020 1 + C C4 1 0.27868133 0.25070216 1.03461453 1 + C C5 1 0.48939717 0.67578969 1.03423199 1 + C C6 1 0.83241937 0.02892017 0.20335157 1 + C C7 1 0.33426060 0.77776812 0.33102555 1 + C C8 1 -0.24869861 -0.18354716 0.22848279 1 + C C9 1 0.18341084 -0.00890744 0.57122953 1 + C C10 1 0.89136876 0.38501190 0.58611740 1 + C C11 1 0.42434680 0.14231223 0.73589590 1 + C C12 1 0.33925615 0.11272454 0.16732553 1 + C C13 1 0.57536609 0.92351001 0.49811507 1 + C C14 1 0.84243721 0.52342551 0.46703041 1 + C C15 1 0.43022665 0.81400523 0.90298573 1 + C C16 1 0.01250166 0.10801117 0.84008135 1 + C C17 1 0.93651886 0.89740530 0.86764166 1 +",-154.21701833333333 +2454,C-193926-6320-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53264000 +_cell_length_b 2.45733000 +_cell_length_c 6.43215000 +_cell_angle_alpha 90.03227000 +_cell_angle_beta 98.98490000 +_cell_angle_gamma 90.07193000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.53945486 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.14886598 0.98522343 0.40980097 1 + C C1 1 0.31164329 0.48599736 0.74672893 1 + C C2 1 0.43849206 0.48680408 -0.03150936 1 + C C3 1 0.49997655 -0.01299861 0.07518169 1 + C C4 1 0.25221377 0.98565119 0.64032170 1 + C C5 1 0.60815395 -0.01405455 0.30557886 1 +",-154.08318466666665 +8444,C-76032-8953-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51154000 +_cell_length_b 5.86931000 +_cell_length_c 4.82383000 +_cell_angle_alpha 96.95536000 +_cell_angle_beta 92.31678000 +_cell_angle_gamma 98.75770000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 69.63619204 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39535558 0.67697520 0.42940066 1 + C C1 1 0.50525248 0.44504841 0.47959492 1 + C C2 1 0.86180674 0.94415784 0.19837839 1 + C C3 1 -0.04762936 0.18702802 0.07770020 1 + C C4 1 0.31145552 0.78682388 0.16916341 1 + C C5 1 0.19132452 0.63198697 0.88912340 1 + C C6 1 0.87442708 0.08292050 0.48793700 1 + C C7 1 0.36585644 0.04626518 0.65495840 1 + C C8 1 0.29754905 0.79344552 0.67297349 1 + C C9 1 0.59535643 0.47644123 0.81066122 1 + C C10 1 0.96171927 0.31309250 0.37829616 1 + C C11 1 0.46427266 0.22742684 0.91216056 1 +",-154.1124425 +6011,C-40110-5594-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43076000 +_cell_length_b 2.43061000 +_cell_length_c 8.86586000 +_cell_angle_alpha 105.58652000 +_cell_angle_beta 90.38054000 +_cell_angle_gamma 120.01911000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.05766586 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55060989 1.01530550 0.62509445 1 + C C1 1 0.97547845 0.93157151 0.28601579 1 + C C2 1 0.78416342 0.47503560 -0.04108540 1 + C C3 1 0.11751042 0.14171227 0.95889611 1 + C C4 1 0.21686358 0.34772984 0.62446405 1 + C C5 1 0.64217953 0.26508198 0.28608529 1 +",-154.46577 +7626,C-106857-1903-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43219000 +_cell_length_b 4.08785000 +_cell_length_c 6.21015000 +_cell_angle_alpha 69.93340000 +_cell_angle_beta 86.97699000 +_cell_angle_gamma 87.71900000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.89955199 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77211380 0.28384586 0.01388663 1 + C C1 1 0.77190354 0.61630619 0.34682996 1 + C C2 1 0.27195511 0.11619020 0.09631325 1 + C C3 1 -0.22811033 0.61636065 0.84689974 1 + C C4 1 0.77212052 0.28382271 0.51385794 1 + C C5 1 0.27194839 0.11621335 0.59634193 1 + C C6 1 0.27216537 0.78372987 0.76336992 1 + C C7 1 1.27217924 0.78367541 0.26330014 1 +",-154.471575 +5274,C-148225-7911-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.29963000 +_cell_length_b 3.29995000 +_cell_length_c 6.41715000 +_cell_angle_alpha 125.68096000 +_cell_angle_beta 105.07360000 +_cell_angle_gamma 100.36932000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.66267069 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44837197 0.29527558 0.29859712 1 + C C1 1 0.22625400 0.44285144 0.12503426 1 + C C2 1 0.08522931 0.93202727 0.29870910 1 + C C3 1 0.52297893 0.61441163 0.84055690 1 + C C4 1 0.15251669 1.12379013 0.58350824 1 + C C5 1 0.59015645 0.80622249 0.12540247 1 + C C6 1 0.82602447 -0.20199652 0.58353540 1 + C C7 1 0.84848449 -0.05962151 0.84009071 1 +",-154.22111 +7751,C-189705-3285-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47678000 +_cell_length_b 2.47719000 +_cell_length_c 10.36214000 +_cell_angle_alpha 96.86908000 +_cell_angle_beta 89.99268000 +_cell_angle_gamma 59.98255000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 54.52088333 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56270210 0.90944091 0.82168143 1 + C C1 1 0.10361513 0.84079550 0.22005641 1 + C C2 1 0.64457686 0.74282878 0.57086704 1 + C C3 1 0.78732839 0.47354420 0.17009417 1 + C C4 1 0.91264491 0.20934084 0.77128163 1 + C C5 1 0.51778933 1.00976149 -0.02810443 1 + C C6 1 1.04886160 -0.05776729 0.37044593 1 + C C7 1 0.96096833 0.11014271 0.62134140 1 + C C8 1 0.69861084 0.64208035 0.42081740 1 + C C9 1 -0.16555428 0.37650550 0.02197832 1 +",-154.52429 +9057,C-136243-305-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.67159000 +_cell_length_b 5.29418000 +_cell_length_c 3.64916000 +_cell_angle_alpha 111.16851000 +_cell_angle_beta 88.11846000 +_cell_angle_gamma 114.91211000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.21593852 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95151714 0.11579970 0.97786893 1 + C C1 1 0.25338088 0.42357671 0.01719592 1 + C C2 1 0.44502259 0.61495338 0.42064686 1 + C C3 1 0.25374606 0.42365071 0.63251087 1 + C C4 1 0.75951078 0.92471866 0.57501956 1 + C C5 1 0.95099785 0.11537873 0.36227727 1 +",-154.09573183333333 +9548,C-130501-2246-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.32744000 +_cell_length_b 4.98627000 +_cell_length_c 4.98634000 +_cell_angle_alpha 66.90891000 +_cell_angle_beta 65.18326000 +_cell_angle_gamma 65.22785000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 85.56263016 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33799528 0.46841934 0.48349383 1 + C C1 1 0.33850810 0.74268468 0.20841441 1 + C C2 1 0.36991846 0.26021722 0.31436385 1 + C C3 1 0.69655624 0.45976571 0.47585447 1 + C C4 1 0.66517674 0.94315871 0.36873332 1 + C C5 1 1.01282010 0.02042731 0.76175453 1 + C C6 1 0.69696328 0.73441913 0.20040240 1 + C C7 1 0.37011057 0.57342815 1.00069564 1 + C C8 1 1.01718112 1.01847230 0.24312623 1 + C C9 1 0.01657172 0.50294764 0.75937830 1 + C C10 1 0.66483242 0.62863064 0.68404150 1 + C C11 1 1.01818715 0.18459238 0.44029363 1 + C C12 1 0.02204523 0.18209588 0.92263138 1 + C C13 1 0.01844909 0.69907682 -0.07434541 1 +",-154.08052142857144 +3137,C-193934-9379-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44626000 +_cell_length_b 4.57224000 +_cell_length_c 6.37918000 +_cell_angle_alpha 87.48387000 +_cell_angle_beta 101.06090000 +_cell_angle_gamma 105.54819000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 67.46031722 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.66482898 0.35372561 0.64188747 1 + C C1 1 0.67482027 0.82341478 0.18991817 1 + C C2 1 0.88279699 0.13173594 1.30048758 1 + C C3 1 0.08559958 0.68128911 0.15495105 1 + C C4 1 0.30222215 0.29643142 0.97820120 1 + C C5 1 0.20195209 0.30207850 0.76768135 1 + C C6 1 0.80410596 0.68470842 0.58992693 1 + C C7 1 0.89134656 0.34822332 0.10464213 1 + C C8 1 0.45637913 0.13277276 0.44559187 1 + C C9 1 0.35886589 0.82654975 0.55555755 1 +",-154.162216 +1556,C-130522-136-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43358000 +_cell_length_b 3.11945000 +_cell_length_c 6.40546000 +_cell_angle_alpha 95.60343000 +_cell_angle_beta 79.26799000 +_cell_angle_gamma 68.30036000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.64588783 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29835119 0.85892161 0.50511964 1 + C C1 1 0.96690553 0.85561850 0.17143208 1 + C C2 1 0.07921345 0.85091916 0.94909731 1 + C C3 1 0.40970650 -0.14399261 0.28292112 1 + C C4 1 0.63527949 0.85288867 0.83750691 1 + C C5 1 0.74380203 0.85475037 0.61574624 1 +",-154.457959 +7001,C-13655-7913-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48450000 +_cell_length_b 4.08771000 +_cell_length_c 4.67625000 +_cell_angle_alpha 83.28582000 +_cell_angle_beta 105.37503000 +_cell_angle_gamma 90.02485000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.45470030 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10483810 0.86826365 0.61608569 1 + C C1 1 0.53253049 0.74914379 0.47237141 1 + C C2 1 0.87463209 0.15621945 0.15971180 1 + C C3 1 0.26140263 0.68726702 -0.06890853 1 + C C4 1 0.76027216 0.46262382 0.92914625 1 + C C5 1 0.37368066 0.92987710 0.15744794 1 + C C6 1 0.58929320 0.39314710 0.58815290 1 + C C7 1 0.04559736 0.22370138 0.50160615 1 +",-154.3676825 +9565,C-157674-4910-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48133000 +_cell_length_b 3.68860000 +_cell_length_c 4.89533000 +_cell_angle_alpha 67.07298000 +_cell_angle_beta 59.49107000 +_cell_angle_gamma 70.36138000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00809036 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78036664 0.52240114 0.42374077 1 + C C1 1 0.07033858 0.67935903 0.55496371 1 + C C2 1 0.03210607 0.76395249 0.05114642 1 + C C3 1 0.75920308 0.16197653 0.12632804 1 + C C4 1 0.05507653 0.12450711 0.34856711 1 + C C5 1 0.74070369 0.60724490 0.92024565 1 +",-154.30933516666667 +8615,C-80168-1847-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.40025000 +_cell_length_b 3.39899000 +_cell_length_c 5.23045000 +_cell_angle_alpha 116.72289000 +_cell_angle_beta 116.74007000 +_cell_angle_gamma 93.86728000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.37818890 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.91762000 0.61740333 0.80740724 1 + C C1 1 0.56400511 0.26350939 0.81063561 1 + C C2 1 0.14484481 0.36372998 0.36230191 1 + C C3 1 0.67128836 0.37104261 0.14891226 1 + C C4 1 0.66405285 0.84477275 0.36222433 1 + C C5 1 0.31739595 1.01753197 1.15213543 1 + C C6 1 0.57113707 0.78988838 0.59721905 1 + C C7 1 0.09023206 0.27071728 0.59736747 1 +",-154.33012875 +5642,C-145327-8310-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47592000 +_cell_length_b 4.23351000 +_cell_length_c 7.01645000 +_cell_angle_alpha 103.90309000 +_cell_angle_beta 100.15248000 +_cell_angle_gamma 90.00173000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 70.20364069 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.07475864 0.28328465 0.35380928 1 + C C1 1 0.62004541 0.97177248 0.74358461 1 + C C2 1 0.86645324 0.55753050 0.23617431 1 + C C3 1 0.51980017 0.73207740 0.53850853 1 + C C4 1 1.13064786 0.49890877 0.76778377 1 + C C5 1 0.40474557 0.75413717 0.31463076 1 + C C6 1 0.76952925 0.31734453 0.03833120 1 + C C7 1 1.02634246 0.52287253 0.55171139 1 + C C8 1 0.38532978 0.08692480 0.27572337 1 + C C9 1 0.27623536 0.10806828 0.05168541 1 + C C10 1 0.17137673 0.86854769 0.84633696 1 + C C11 1 0.65745391 0.34124072 0.82170672 1 +",-154.30293833333334 +6619,C-57162-5454-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.48850000 +_cell_length_b 3.36422000 +_cell_length_c 8.84761000 +_cell_angle_alpha 79.03284000 +_cell_angle_beta 66.77524000 +_cell_angle_gamma 90.00093000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 93.35455990 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82580275 0.81316030 0.90986738 1 + C C1 1 0.49096675 0.30315429 0.58052020 1 + C C2 1 0.62323071 0.27739554 0.29434193 1 + C C3 1 0.63904557 0.87968630 0.08843533 1 + C C4 1 -0.06714756 0.61269972 0.29452143 1 + C C5 1 0.63105881 1.01823616 0.69118205 1 + C C6 1 0.26214636 0.68912951 0.80927140 1 + C C7 1 0.76305180 0.68178666 0.47285964 1 + C C8 1 0.49696537 0.46312010 0.90988972 1 + C C9 1 0.76911256 0.19232042 0.80235535 1 + C C10 1 0.43441216 0.03175832 0.47289832 1 + C C11 1 0.89266248 1.00209148 0.17999782 1 + C C12 1 0.13062699 0.47745063 0.69147118 1 + C C13 1 0.36924708 0.48999196 0.20296986 1 + C C14 1 -0.00147926 0.80660575 0.57313793 1 + C C15 1 0.32851453 0.21515697 0.08841015 1 +",-154.324081875 +4251,C-106844-7188-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.95485000 +_cell_length_b 4.92553000 +_cell_length_c 6.20170000 +_cell_angle_alpha 62.78816000 +_cell_angle_beta 97.92571000 +_cell_angle_gamma 86.54308000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 105.36184212 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.32022236 0.08497790 0.42655543 1 + C C1 1 0.73033229 0.47097444 0.30323218 1 + C C2 1 0.40589586 0.06690755 0.20135933 1 + C C3 1 0.28393019 0.81244252 0.63759647 1 + C C4 1 0.19594071 0.84257590 0.14402586 1 + C C5 1 0.66791320 0.05921899 0.75849366 1 + C C6 1 0.41139667 0.62642298 0.08496225 1 + C C7 1 0.57615414 0.24306308 0.51012158 1 + C C8 1 -0.02919036 0.26446755 0.25246987 1 + C C9 1 0.47571264 0.80946520 0.83659481 1 + C C10 1 0.94573012 0.70249308 0.34015162 1 + C C11 1 0.89462841 0.09851007 0.94006910 1 + C C12 1 0.77036813 0.04215348 0.18844044 1 + C C13 1 1.07192306 0.60951955 0.60721519 1 + C C14 1 1.02348271 0.39690896 0.83054046 1 + C C15 1 0.19647766 0.39199887 1.05741676 1 +",-154.081166875 +5393,C-142740-3180-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43369000 +_cell_length_b 4.22378000 +_cell_length_c 4.81578000 +_cell_angle_alpha 90.58188000 +_cell_angle_beta 75.34964000 +_cell_angle_gamma 106.71061000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.76642860 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68283069 0.97993129 0.80804165 1 + C C1 1 0.76848979 0.67848073 0.33625066 1 + C C2 1 0.46599353 0.61242672 0.87078700 1 + C C3 1 0.82072318 0.50521095 0.05526792 1 + C C4 1 0.38174575 0.91413798 0.34320569 1 + C C5 1 0.32713755 0.08751673 0.62391216 1 + C C6 1 0.62481824 0.14053646 1.08363276 1 + C C7 1 0.52553837 0.45193463 0.59553235 1 +",-154.2268225 +798,C-157670-1845-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47339000 +_cell_length_b 5.45941000 +_cell_length_c 4.23367000 +_cell_angle_alpha 89.98466000 +_cell_angle_beta 90.00090000 +_cell_angle_gamma 90.01113000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.16830172 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73001511 0.14763524 0.93088300 1 + C C1 1 0.22984591 1.04325768 0.77347532 1 + C C2 1 0.23037927 0.78135525 0.90994580 1 + C C3 1 0.23015547 1.12785340 0.43399700 1 + C C4 1 0.73040906 0.52089564 0.26233513 1 + C C5 1 0.73059060 0.78129701 0.13164891 1 + C C6 1 -0.26982403 0.04144302 0.26230160 1 + C C7 1 0.23029203 0.43340848 0.43378407 1 + C C8 1 0.73011215 0.41533404 0.93075984 1 + C C9 1 1.23010114 0.51939573 0.77314943 1 +",-154.354296 +3285,C-40114-7976-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46348000 +_cell_length_b 3.39092000 +_cell_length_c 5.83215000 +_cell_angle_alpha 78.35897000 +_cell_angle_beta 64.97993000 +_cell_angle_gamma 68.60285000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.03887223 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63976586 0.87686192 0.79907124 1 + C C1 1 0.41272311 0.13405206 0.39797853 1 + C C2 1 0.17164267 0.06418198 0.67342033 1 + C C3 1 0.02234600 1.16836084 0.27187123 1 + C C4 1 0.79445966 0.42436410 0.87094144 1 + C C5 1 0.26316470 0.23776950 -0.00351987 1 +",-154.16127133333333 +7426,C-53828-4519-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.33615000 +_cell_length_b 5.54378000 +_cell_length_c 5.80505000 +_cell_angle_alpha 54.96906000 +_cell_angle_beta 56.85250000 +_cell_angle_gamma 80.67216000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 71.78064914 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75647305 0.08254736 0.30307743 1 + C C1 1 0.19380185 0.73836509 0.25877547 1 + C C2 1 0.73892594 0.76790486 0.47113138 1 + C C3 1 0.37427269 0.21058188 0.43266525 1 + C C4 1 0.21899306 0.24958840 -0.01156557 1 + C C5 1 0.31197217 0.56296989 0.78807432 1 + C C6 1 0.94698441 0.00561461 0.74930745 1 + C C7 1 0.49109450 1.03457932 -0.03915173 1 + C C8 1 0.46692375 0.52379039 0.23193812 1 + C C9 1 -0.07015982 0.69103910 0.91761698 1 +",-154.234531 +8202,C-92111-7590-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45251000 +_cell_length_b 4.59199000 +_cell_length_c 5.89783000 +_cell_angle_alpha 88.72761000 +_cell_angle_beta 114.59591000 +_cell_angle_gamma 105.49168000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.89922220 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53142435 0.02201081 0.55028149 1 + C C1 1 0.50506968 0.30040051 0.88425486 1 + C C2 1 0.36247370 0.94892212 0.91776137 1 + C C3 1 0.85192908 0.52048304 0.12083102 1 + C C4 1 0.78629402 0.54476296 0.54246346 1 + C C5 1 0.03561217 0.85708494 0.63559343 1 + C C6 1 0.30598062 1.09093904 0.29067508 1 + C C7 1 0.96599995 0.86345454 0.06425060 1 + C C8 1 0.84680063 0.31746950 0.71804036 1 + C C9 1 0.45863911 0.42997253 0.27174533 1 +",-154.20675599999998 +6840,C-47616-513-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42663000 +_cell_length_b 6.32030000 +_cell_length_c 5.63122000 +_cell_angle_alpha 84.09625000 +_cell_angle_beta 78.01728000 +_cell_angle_gamma 101.31504000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 81.90866300 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88316672 0.22811536 0.75888870 1 + C C1 1 0.53452557 0.05951495 0.30493106 1 + C C2 1 -0.04067583 0.94536841 0.33451477 1 + C C3 1 0.60248199 0.77381236 -0.12224673 1 + C C4 1 0.20927748 0.61475438 0.49864775 1 + C C5 1 0.01371766 0.46928277 0.74625563 1 + C C6 1 0.28544304 0.38835134 0.13554479 1 + C C7 1 0.47632446 0.53327318 0.88846452 1 + C C8 1 0.69751880 0.28268458 0.20599352 1 + C C9 1 0.16784175 0.88555489 0.85486369 1 + C C10 1 0.79750688 0.72137771 0.42936385 1 + C C11 1 0.31518208 0.11625297 0.78553706 1 +",-154.22918583333333 +748,C-184031-5230-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48170000 +_cell_length_b 3.68855000 +_cell_length_c 4.89838000 +_cell_angle_alpha 66.79216000 +_cell_angle_beta 59.55959000 +_cell_angle_gamma 70.31053000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99298617 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87075558 0.13565337 0.39929192 1 + C C1 1 0.88669733 0.68953849 0.60639879 1 + C C2 1 0.20269358 0.20234853 1.03465482 1 + C C3 1 0.91137670 1.04579256 0.90392313 1 + C C4 1 0.16142409 0.29276959 0.52981206 1 + C C5 1 0.18638842 0.64857995 0.82785857 1 +",-154.3120585 +7412,C-142773-2815-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52284000 +_cell_length_b 4.45469000 +_cell_length_c 4.30627000 +_cell_angle_alpha 76.90953000 +_cell_angle_beta 85.37933000 +_cell_angle_gamma 97.55614000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.42280157 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.21052360 1.01662025 1.05206818 1 + C C1 1 1.15161419 0.32431933 0.53887536 1 + C C2 1 0.69045677 0.44514953 0.33894764 1 + C C3 1 0.28025917 0.47773620 0.81984991 1 + C C4 1 0.63992299 0.78601745 0.30841635 1 + C C5 1 0.45247625 0.81731320 0.64182437 1 + C C6 1 -0.02317388 0.98447113 0.71885037 1 + C C7 1 0.74151961 0.35727832 0.02028721 1 +",-154.09689125 +4946,C-126181-8319-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48184000 +_cell_length_b 4.21855000 +_cell_length_c 3.68882000 +_cell_angle_alpha 104.91916000 +_cell_angle_beta 109.64218000 +_cell_angle_gamma 89.94590000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99175629 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.66631774 0.76634843 0.35839449 1 + C C1 1 0.46770043 0.84241602 0.96111169 1 + C C2 1 0.92583026 0.33779037 0.87247886 1 + C C3 1 0.34764189 0.46859341 0.71583748 1 + C C4 1 0.14606382 0.54396823 0.31796073 1 + C C5 1 0.88893626 -0.02714966 0.80372335 1 +",-154.31122366666668 +1317,C-53820-5674-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.21954000 +_cell_length_b 2.48124000 +_cell_length_c 4.83901000 +_cell_angle_alpha 104.90991000 +_cell_angle_beta 132.55213000 +_cell_angle_gamma 89.96286000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97920522 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.12967858 0.58026004 0.20730685 1 + C C1 1 0.47371318 0.90095233 0.84931489 1 + C C2 1 0.71316444 0.12547979 0.29530750 1 + C C3 1 0.41708527 0.15864897 0.36409623 1 + C C4 1 0.00068202 0.70396201 0.45184683 1 + C C5 1 0.65618391 0.38120705 0.80988241 1 +",-154.30950833333333 +3194,C-193926-6320-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46729000 +_cell_length_b 4.17269000 +_cell_length_c 8.51892000 +_cell_angle_alpha 90.48152000 +_cell_angle_beta 74.44364000 +_cell_angle_gamma 90.03723000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 84.48833214 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22232408 0.17857248 0.62895704 1 + C C1 1 0.71481555 0.12318798 -0.04176282 1 + C C2 1 0.63265823 0.86151335 0.28028050 1 + C C3 1 -0.27791447 1.01319348 0.62930822 1 + C C4 1 0.71866213 0.67863047 0.63354755 1 + C C5 1 0.21675117 0.12312521 -0.04239028 1 + C C6 1 0.13159080 0.36192498 0.28178112 1 + C C7 1 0.63016138 0.19584844 0.28338570 1 + C C8 1 0.21863156 0.51352598 0.63351858 1 + C C9 1 0.13363407 0.69552564 0.27915759 1 +",-154.186352 +9661,C-141057-8821-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37095000 +_cell_length_b 4.29858000 +_cell_length_c 5.13212000 +_cell_angle_alpha 65.18554000 +_cell_angle_beta 93.78123000 +_cell_angle_gamma 89.88974000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 67.31693820 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.07674779 0.62932237 0.22154776 1 + C C1 1 0.03514697 0.33007819 0.49021510 1 + C C2 1 1.03582483 0.01576483 0.49020381 1 + C C3 1 0.73265071 0.75519057 -0.02724471 1 + C C4 1 0.07709328 0.98480183 0.22177688 1 + C C5 1 0.34933398 0.23679535 0.00897283 1 + C C6 1 0.34957343 0.58998799 1.00894838 1 + C C7 1 0.00293062 0.36076710 0.75911772 1 + C C8 1 0.73280016 0.10799684 -0.02715080 1 + C C9 1 0.00334282 0.71627032 0.75917903 1 +",-154.072665 +5232,C-9603-8567-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48278000 +_cell_length_b 5.22956000 +_cell_length_c 6.35693000 +_cell_angle_alpha 102.40400000 +_cell_angle_beta 106.41871000 +_cell_angle_gamma 110.85311000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 69.25388847 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17532616 0.94843336 0.85825299 1 + C C1 1 0.65255731 0.39805748 0.91666196 1 + C C2 1 0.25892370 0.68479873 0.53176368 1 + C C3 1 0.21102365 0.12707740 0.69567147 1 + C C4 1 1.47119200 0.76125735 0.80076656 1 + C C5 1 0.27632610 0.24778445 0.22410996 1 + C C6 1 0.58113013 0.77442621 0.21593812 1 + C C7 1 0.57472694 0.57102867 0.38621869 1 + C C8 1 0.26034463 0.97412435 0.30028874 1 + C C9 1 0.32746574 0.58103430 0.95450611 1 + C C10 1 0.62919415 0.21441869 0.07446725 1 + C C11 1 0.52131249 0.01944400 0.55412989 1 +",-154.16742333333335 +8816,C-148252-2749-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47378000 +_cell_length_b 3.28894000 +_cell_length_c 6.08802000 +_cell_angle_alpha 89.98010000 +_cell_angle_beta 89.98894000 +_cell_angle_gamma 67.86297000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.88152380 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.66213692 1.02930215 0.44764694 1 + C C1 1 0.16182807 1.02954810 0.58660349 1 + C C2 1 1.16187774 0.02949470 0.94765074 1 + C C3 1 0.84337946 0.66773688 0.26720259 1 + C C4 1 0.48157074 0.39037684 0.26714244 1 + C C5 1 0.66204293 1.02943077 0.08659040 1 + C C6 1 0.98070461 0.39066006 -0.23282774 1 + C C7 1 0.34249474 0.66802922 0.76724704 1 +",-154.33348875 +1659,C-40089-3949-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.24840000 +_cell_length_b 3.64028000 +_cell_length_c 3.30104000 +_cell_angle_alpha 86.50706000 +_cell_angle_beta 101.66608000 +_cell_angle_gamma 118.52963000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.88832651 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08125696 0.59674416 0.19273528 1 + C C1 1 0.58200559 1.03792299 0.69108694 1 + C C2 1 0.58169133 0.65728681 0.69139268 1 + C C3 1 0.27424503 0.38331211 0.38530751 1 + C C4 1 0.27478085 1.00318412 0.38537773 1 + C C5 1 0.77519785 0.44434161 0.88379335 1 +",-154.1434755 +8315,C-13694-2590-56,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43058000 +_cell_length_b 4.79974000 +_cell_length_c 5.89136000 +_cell_angle_alpha 103.19396000 +_cell_angle_beta 74.33778000 +_cell_angle_gamma 70.30028000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.31278847 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73845659 -0.03615955 0.03400321 1 + C C1 1 0.73983593 0.29622291 0.69963500 1 + C C2 1 0.23946908 0.71282634 0.28344069 1 + C C3 1 0.23864716 0.21361055 0.78396590 1 + C C4 1 1.23963970 0.04668800 -0.04993612 1 + C C5 1 -0.26087246 0.46287884 0.53333373 1 + C C6 1 0.24066452 0.54543744 0.44922897 1 + C C7 1 0.74005007 0.79608228 0.19952523 1 +",-154.45724625 +10061,C-126187-3348-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44138000 +_cell_length_b 4.61492000 +_cell_length_c 6.33230000 +_cell_angle_alpha 93.93759000 +_cell_angle_beta 90.50940000 +_cell_angle_gamma 105.30357000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 68.62527831 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22553405 0.56055431 0.32158699 1 + C C1 1 0.12442657 0.35123528 0.50227876 1 + C C2 1 1.19825426 0.47273098 0.10654761 1 + C C3 1 0.29985989 0.68191562 0.92450711 1 + C C4 1 0.66768575 0.43177988 0.62317939 1 + C C5 1 0.95787541 0.02403256 0.43329611 1 + C C6 1 0.03872831 0.15505688 0.02676552 1 + C C7 1 0.38370235 0.87845362 0.39816792 1 + C C8 1 0.75753683 0.60188082 0.80326445 1 + C C9 1 0.46477987 1.00970454 0.99080763 1 +",-154.072658 +9525,C-170340-7457-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42947000 +_cell_length_b 5.77943000 +_cell_length_c 6.21516000 +_cell_angle_alpha 121.86016000 +_cell_angle_beta 89.43805000 +_cell_angle_gamma 103.34352000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 71.45258912 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53174951 1.09595763 0.51717867 1 + C C1 1 0.79288582 0.62671867 0.58313131 1 + C C2 1 0.13083164 0.29570302 0.91716247 1 + C C3 1 0.19523349 0.42733657 0.18333255 1 + C C4 1 0.32673986 0.69483655 0.71700022 1 + C C5 1 0.72787210 0.49495680 0.31695372 1 + C C6 1 0.59771347 1.22783801 0.78337792 1 + C C7 1 0.39378923 0.82675367 -0.01677512 1 + C C8 1 -0.00308040 0.02746542 0.38337482 1 + C C9 1 0.92924519 0.89546616 0.11718057 1 +",-154.464124 +7977,C-172933-8739-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42982000 +_cell_length_b 2.42993000 +_cell_length_c 8.41657000 +_cell_angle_alpha 88.80818000 +_cell_angle_beta 90.31236000 +_cell_angle_gamma 59.98902000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.01488529 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18390490 0.28483031 0.79595679 1 + C C1 1 0.79974384 -0.02422789 0.46524580 1 + C C2 1 0.05580917 0.31133496 0.13573999 1 + C C3 1 0.46581429 0.64251501 0.46415252 1 + C C4 1 0.38891692 0.64483304 0.13667145 1 + C C5 1 0.85099068 0.95138347 0.79504665 1 +",-154.45627783333333 +1909,C-92128-7037-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48070000 +_cell_length_b 4.21841000 +_cell_length_c 3.68878000 +_cell_angle_alpha 75.18950000 +_cell_angle_beta 70.34261000 +_cell_angle_gamma 90.01249000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98633190 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64533381 1.03219751 0.70687661 1 + C C1 1 0.22353348 0.90120707 0.55018545 1 + C C2 1 0.44870303 0.10795301 0.10443244 1 + C C3 1 0.19187848 0.53614749 0.62053605 1 + C C4 1 0.96758598 0.32973047 1.06626919 1 + C C5 1 0.77015393 0.40508256 0.46385215 1 +",-154.30999383333332 +888,C-40138-885-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.22477000 +_cell_length_b 3.87331000 +_cell_length_c 4.56481000 +_cell_angle_alpha 84.72293000 +_cell_angle_beta 102.18808000 +_cell_angle_gamma 93.23530000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 72.65206626 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.96368200 0.14244866 0.10536402 1 + C C1 1 0.36461444 0.74620331 0.21413636 1 + C C2 1 -0.25376192 0.36203415 0.45894809 1 + C C3 1 0.72196009 0.38540141 -0.03143438 1 + C C4 1 0.17499837 0.93089426 0.65992140 1 + C C5 1 0.59628184 0.51865812 1.18443252 1 + C C6 1 0.37622320 0.73427266 0.53684034 1 + C C7 1 0.16312649 0.94341692 -0.01843058 1 + C C8 1 0.61580946 0.48802333 0.67501608 1 + C C9 1 0.97664063 1.13321698 0.42885615 1 +",-154.17302 +4914,C-57115-1468-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46288000 +_cell_length_b 4.24784000 +_cell_length_c 4.24871000 +_cell_angle_alpha 100.42320000 +_cell_angle_beta 89.99759000 +_cell_angle_gamma 90.00043000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.71616959 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.15958265 0.12187355 0.39736056 1 + C C1 1 0.65951545 0.28555992 0.56124377 1 + C C2 1 -0.20962555 0.28367677 -0.07446353 1 + C C3 1 0.40961853 0.77223207 0.91069081 1 + C C4 1 1.03213752 0.75830448 0.39936053 1 + C C5 1 0.53215642 0.64965576 0.55895746 1 + C C6 1 0.29037697 0.12421199 0.03306939 1 + C C7 1 0.90965130 0.63612637 0.04756172 1 +",-154.2351075 +5814,C-53810-7621-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45711000 +_cell_length_b 3.39262000 +_cell_length_c 5.33105000 +_cell_angle_alpha 97.63709000 +_cell_angle_beta 89.99188000 +_cell_angle_gamma 69.17331000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.11380930 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48919530 0.02028702 0.18449609 1 + C C1 1 0.05872446 -0.11760761 0.50540738 1 + C C2 1 0.52389769 0.96018351 0.90850576 1 + C C3 1 0.89027743 0.22015053 0.31255672 1 + C C4 1 1.03251588 0.94268594 0.78170005 1 + C C5 1 0.65773964 0.68081641 0.37835930 1 +",-154.14201116666666 +8807,C-80191-3962-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48649000 +_cell_length_b 5.31213000 +_cell_length_c 4.76214000 +_cell_angle_alpha 87.89039000 +_cell_angle_beta 121.52350000 +_cell_angle_gamma 117.88354000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.55684627 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53331717 0.39173077 0.07551825 1 + C C1 1 0.09929232 0.92481805 0.10768224 1 + C C2 1 0.79431571 0.69452426 0.53391133 1 + C C3 1 1.07412571 0.69954585 0.30858415 1 + C C4 1 0.37904289 0.92995638 0.88231435 1 + C C5 1 0.45585871 0.34746808 0.54198086 1 + C C6 1 0.64008420 0.23290970 0.34080625 1 + C C7 1 0.71780608 0.27724581 0.87442478 1 +",-154.36591875 +8692,C-193948-359-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51831000 +_cell_length_b 3.51694000 +_cell_length_c 3.32038000 +_cell_angle_alpha 90.00289000 +_cell_angle_beta 90.00990000 +_cell_angle_gamma 59.96060000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.56681003 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.21406442 0.65677282 0.73546844 1 + C C1 1 0.67831847 0.42488925 0.56989896 1 + C C2 1 0.67846009 0.12093074 0.23540571 1 + C C3 1 0.21417365 0.35288744 0.06993474 1 + C C4 1 0.91046538 0.65675347 0.40306694 1 + C C5 1 -0.01802711 0.12103239 0.90306521 1 +",-154.41130266666667 +3682,C-170908-5383-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50374000 +_cell_length_b 6.72780000 +_cell_length_c 6.60733000 +_cell_angle_alpha 120.15164000 +_cell_angle_beta 79.08182000 +_cell_angle_gamma 89.99908000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 93.90210840 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59570443 0.27581905 0.15212040 1 + C C1 1 0.82171143 0.97869667 0.69214628 1 + C C2 1 0.22012044 0.79902088 0.89424238 1 + C C3 1 0.97491397 0.09893827 0.38465939 1 + C C4 1 0.35276677 0.63698783 0.63602371 1 + C C5 1 0.55125893 1.07992892 0.23241450 1 + C C6 1 0.05259584 0.65109101 0.23139800 1 + C C7 1 0.30430190 0.88132556 0.72672237 1 + C C8 1 0.90376634 0.50702608 0.53307790 1 + C C9 1 -0.13158999 0.33032830 0.60458552 1 + C C10 1 0.95256082 0.90751708 0.43566725 1 + C C11 1 0.65312668 0.82836612 0.02781499 1 + C C12 1 0.62817278 0.62996006 0.07957991 1 + C C13 1 0.72088647 0.21907513 0.89329900 1 + C C14 1 1.03697262 0.42990672 0.26929795 1 + C C15 1 0.74410029 0.39473063 0.84684615 1 +",-154.110475 +1582,C-152589-5332-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48471000 +_cell_length_b 5.48679000 +_cell_length_c 4.59927000 +_cell_angle_alpha 69.48092000 +_cell_angle_beta 105.66378000 +_cell_angle_gamma 89.97879000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.22856582 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38677624 0.63707480 1.01224309 1 + C C1 1 0.41300443 0.35167451 0.06110070 1 + C C2 1 1.12865379 0.39688845 0.49429227 1 + C C3 1 0.29769923 0.20742811 0.83060586 1 + C C4 1 0.57889827 0.57176230 0.39546950 1 + C C5 1 0.03912850 0.96880394 0.31232220 1 + C C6 1 0.84825069 0.03318533 -0.07005603 1 + C C7 1 1.01541409 0.25334306 0.26381818 1 + C C8 1 -0.19533789 0.78498774 -0.15215295 1 + C C9 1 0.62104524 0.82113685 0.47676469 1 +",-154.383126 +2499,C-170892-2455-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51055000 +_cell_length_b 4.29737000 +_cell_length_c 6.39776000 +_cell_angle_alpha 81.31823000 +_cell_angle_beta 86.62731000 +_cell_angle_gamma 92.99404000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.98411429 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73197732 0.37418824 0.65847003 1 + C C1 1 0.67935071 1.02328758 0.34674214 1 + C C2 1 0.70417238 0.05481846 0.58480955 1 + C C3 1 0.21190209 0.16965891 0.22985208 1 + C C4 1 0.25543252 0.56644600 0.58664686 1 + C C5 1 0.63269438 0.62509242 -0.01218053 1 + C C6 1 0.69741373 0.31722277 0.89963879 1 + C C7 1 0.42853734 0.51272616 0.21077901 1 + C C8 1 0.15473939 0.81714629 0.91726142 1 + C C9 1 0.18769014 0.13735518 0.99040702 1 + C C10 1 0.46316436 0.68080362 0.36367388 1 + C C11 1 0.19445275 0.87417187 0.67529936 1 +",-154.2156575 +9657,C-189726-6424-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42658000 +_cell_length_b 4.22805000 +_cell_length_c 4.22975000 +_cell_angle_alpha 93.42835000 +_cell_angle_beta 89.92375000 +_cell_angle_gamma 89.88849000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.31818202 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42108714 0.18655847 0.81756739 1 + C C1 1 0.42181796 0.53660347 -0.12110420 1 + C C2 1 0.92174745 0.67949330 0.73587302 1 + C C3 1 0.42243915 0.59819983 0.22886684 1 + C C4 1 0.92222616 0.61867455 0.38609203 1 + C C5 1 -0.07864337 0.02937767 0.79672302 1 +",-154.29878366666665 +5741,C-28236-2280-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42775000 +_cell_length_b 3.77587000 +_cell_length_c 6.06319000 +_cell_angle_alpha 87.58156000 +_cell_angle_beta 103.42251000 +_cell_angle_gamma 126.06089000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.38710525 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89777946 0.33686141 0.66907636 1 + C C1 1 0.56368349 0.44658221 0.78079772 1 + C C2 1 0.56340653 0.77964698 0.11406521 1 + C C3 1 0.56353395 0.11310931 0.44743242 1 + C C4 1 0.89761450 0.67003748 1.00241044 1 + C C5 1 -0.10253932 0.00323591 0.33567864 1 +",-154.45609683333333 +9668,C-136223-1797-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.61043000 +_cell_length_b 3.67774000 +_cell_length_c 4.65041000 +_cell_angle_alpha 113.30212000 +_cell_angle_beta 105.46111000 +_cell_angle_gamma 89.99387000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.23970800 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43178201 -0.01314017 0.44095005 1 + C C1 1 0.26299867 0.32545700 0.11797996 1 + C C2 1 0.26325879 0.95108127 0.11832596 1 + C C3 1 0.43167226 0.61209175 0.44101872 1 + C C4 1 0.14836116 0.52264662 0.88617019 1 + C C5 1 0.54896822 0.41623913 0.67397092 1 +",-154.0923395 +6587,C-106859-2905-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47383000 +_cell_length_b 4.94545000 +_cell_length_c 4.11744000 +_cell_angle_alpha 89.99058000 +_cell_angle_beta 89.95936000 +_cell_angle_gamma 59.97090000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.61200319 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10601252 0.82728884 0.24122489 1 + C C1 1 0.10606577 0.32720818 0.61619287 1 + C C2 1 0.10601252 0.32728884 0.24122489 1 + C C3 1 1.10606577 0.82720818 0.61619287 1 + C C4 1 0.77257827 0.66057114 0.74122654 1 + C C5 1 0.77275610 1.16061884 0.11619856 1 + C C6 1 0.77275610 0.66061884 0.11619856 1 + C C7 1 0.77257827 0.16057114 0.74122654 1 +",-154.51912875 +1692,C-170882-2973-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.75687000 +_cell_length_b 4.41751000 +_cell_length_c 6.27448000 +_cell_angle_alpha 83.84126000 +_cell_angle_beta 117.87113000 +_cell_angle_gamma 93.86382000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 115.85964026 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77414763 0.36457000 0.43975067 1 + C C1 1 0.39445150 0.77212314 0.82087257 1 + C C2 1 0.64747062 0.16231300 0.56222191 1 + C C3 1 0.39441804 0.10342958 0.82136830 1 + C C4 1 0.00987143 0.59502226 0.21624598 1 + C C5 1 -0.08294078 0.81087033 0.30617592 1 + C C6 1 0.64808735 0.83312166 0.56669765 1 + C C7 1 0.27164147 0.57140775 0.95040303 1 + C C8 1 0.92390926 0.32568223 0.29208908 1 + C C9 1 0.27093804 0.24209412 0.95358650 1 + C C10 1 0.52129790 0.63360390 0.69350261 1 + C C11 1 0.77262871 0.68691013 0.44627507 1 + C C12 1 0.99762623 0.07917786 0.22478787 1 + C C13 1 1.14900134 1.03939250 1.07890138 1 + C C14 1 0.15220115 0.71776614 0.07427956 1 + C C15 1 0.52115221 0.30258359 0.69232649 1 +",-154.23375625 +1449,C-189722-5605-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50259000 +_cell_length_b 5.06301000 +_cell_length_c 7.28937000 +_cell_angle_alpha 94.89178000 +_cell_angle_beta 84.22492000 +_cell_angle_gamma 114.48952000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 83.52846172 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.37373388 0.26536609 0.84299072 1 + C C1 1 0.74402585 0.95178792 0.59044412 1 + C C2 1 -0.10799659 0.51825027 0.31074747 1 + C C3 1 -0.03558020 0.11381234 0.41686259 1 + C C4 1 0.43961804 0.04753514 0.29259685 1 + C C5 1 0.61761802 0.70310622 0.07296795 1 + C C6 1 0.64192449 0.78918823 0.88435773 1 + C C7 1 0.49046519 0.64535696 0.58894343 1 + C C8 1 0.30336944 0.45895335 0.42245018 1 + C C9 1 0.34657521 0.35519775 1.05094790 1 + C C10 1 0.15492838 0.76787134 0.19227167 1 + C C11 1 0.76773035 0.06980848 0.78989761 1 + C C12 1 0.73803946 0.28477274 0.15962116 1 + C C13 1 0.52895569 0.55531446 0.76132633 1 +",-154.0839692857143 +494,C-80186-3462-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.75362000 +_cell_length_b 6.46589000 +_cell_length_c 4.06323000 +_cell_angle_alpha 113.48719000 +_cell_angle_beta 101.84040000 +_cell_angle_gamma 118.33418000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 87.97184015 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.62755805 0.13031992 0.75381957 1 + C C1 1 0.30689972 0.30929668 0.11684050 1 + C C2 1 0.45150147 0.79923344 0.09505069 1 + C C3 1 0.19279090 0.43377888 0.36265214 1 + C C4 1 0.83943283 0.34243579 0.17894121 1 + C C5 1 0.66925277 0.43403003 0.36431207 1 + C C6 1 0.79181412 0.63967041 0.77490366 1 + C C7 1 0.48225585 0.63910327 0.77551996 1 + C C8 1 0.74122313 0.00537229 0.50794521 1 + C C9 1 1.14203419 0.79892762 0.09542413 1 + C C10 1 0.09470780 0.09654226 0.69130927 1 + C C11 1 0.26471787 0.00457523 0.50626648 1 +",-154.29029166666666 +1503,C-92140-8673-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45792000 +_cell_length_b 6.33835000 +_cell_length_c 7.07335000 +_cell_angle_alpha 118.03777000 +_cell_angle_beta 76.72956000 +_cell_angle_gamma 97.09270000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 94.65114581 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73725059 0.62933527 0.57782592 1 + C C1 1 0.48342044 0.52873306 0.22135335 1 + C C2 1 0.02694374 0.40117898 0.11983061 1 + C C3 1 0.33032003 0.66451684 0.47097581 1 + C C4 1 0.70406851 0.08476205 0.81452801 1 + C C5 1 0.39758681 0.90712131 0.47051254 1 + C C6 1 0.59403893 0.38975249 0.57114911 1 + C C7 1 0.68360832 0.83030134 0.81508648 1 + C C8 1 -0.11564422 0.04913379 0.57740035 1 + C C9 1 0.12293708 0.81912729 0.92801066 1 + C C10 1 0.49259297 0.79111549 0.22080158 1 + C C11 1 1.04046524 0.28253219 0.57135138 1 + C C12 1 0.15051659 1.20873806 -0.07261366 1 + C C13 1 1.05173147 0.81689014 0.11951804 1 +",-154.20229642857143 +3468,C-141037-8469-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44660000 +_cell_length_b 3.64381000 +_cell_length_c 9.11359000 +_cell_angle_alpha 106.03768000 +_cell_angle_beta 66.26316000 +_cell_angle_gamma 109.59495000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 69.12023988 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46196415 0.97285056 0.91644985 1 + C C1 1 0.67422491 0.14972057 0.16704007 1 + C C2 1 0.62457931 0.40956427 0.95422373 1 + C C3 1 0.15995405 0.92412563 0.10149878 1 + C C4 1 1.13914134 0.60692845 0.67481960 1 + C C5 1 0.99941863 0.48739546 0.06326643 1 + C C6 1 0.47548801 0.28841938 0.34375966 1 + C C7 1 0.72057205 0.52940361 0.59446417 1 + C C8 1 0.94764281 0.74756851 0.85104252 1 + C C9 1 -0.10781137 0.36361566 0.42419701 1 +",-154.290985 +6369,C-13661-7792-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.58098000 +_cell_length_b 4.64230000 +_cell_length_c 5.51531000 +_cell_angle_alpha 78.21958000 +_cell_angle_beta 131.92485000 +_cell_angle_gamma 101.27929000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.97223412 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60267847 0.19687454 0.15612152 1 + C C1 1 0.52168407 0.41075642 0.67886825 1 + C C2 1 0.96822784 0.47335603 0.31158703 1 + C C3 1 0.60597133 -0.05687982 0.33260558 1 + C C4 1 0.88473810 0.94042443 0.65800490 1 + C C5 1 0.33919457 0.65738453 0.19291620 1 + C C6 1 -0.11353281 0.68693962 0.83444351 1 + C C7 1 0.15016903 0.22647615 0.79752471 1 +",-154.16430625 +5910,C-28224-863-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48744000 +_cell_length_b 3.60365000 +_cell_length_c 7.31265000 +_cell_angle_alpha 82.83676000 +_cell_angle_beta 99.80584000 +_cell_angle_gamma 110.20370000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.46364281 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64372848 0.79511148 0.30567900 1 + C C1 1 0.47618162 0.00070975 0.76653212 1 + C C2 1 0.90851007 0.62024327 0.00977160 1 + C C3 1 0.88692158 0.23472004 0.35117769 1 + C C4 1 0.04612407 0.01478287 0.89196632 1 + C C5 1 0.27733679 0.43075009 0.93540803 1 + C C6 1 1.01854344 0.63511040 0.21419272 1 + C C7 1 0.51344602 0.39256778 0.44355911 1 + C C8 1 0.24866168 0.58406305 0.72434367 1 + C C9 1 0.61841604 0.39736817 0.64930784 1 +",-154.20226 +3800,C-96694-8817-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42523000 +_cell_length_b 4.21466000 +_cell_length_c 4.86654000 +_cell_angle_alpha 89.87105000 +_cell_angle_beta 60.12963000 +_cell_angle_gamma 89.92283000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.13512917 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69090874 0.06027097 0.89060830 1 + C C1 1 0.10030651 0.65123447 0.48116170 1 + C C2 1 0.10373510 0.56377734 0.97783676 1 + C C3 1 0.75653464 0.62334740 0.32524184 1 + C C4 1 0.75232474 0.71257113 0.82887064 1 + C C5 1 0.16143668 0.21605729 -0.08056244 1 +",-154.31018983333334 +6527,C-41273-2006-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47092000 +_cell_length_b 3.36553000 +_cell_length_c 5.96772000 +_cell_angle_alpha 69.37900000 +_cell_angle_beta 101.91056000 +_cell_angle_gamma 68.45786000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.86181222 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18965425 0.55396464 0.86158353 1 + C C1 1 0.53887966 0.73666593 0.74096589 1 + C C2 1 0.22033411 0.09593164 0.46743196 1 + C C3 1 1.21106092 0.90707662 0.25982826 1 + C C4 1 0.50382673 0.19842148 0.13547736 1 + C C5 1 0.51272422 0.38763070 0.34311111 1 +",-154.12446083333333 +5637,C-152591-5216-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42508000 +_cell_length_b 4.21971000 +_cell_length_c 4.22331000 +_cell_angle_alpha 91.46800000 +_cell_angle_beta 89.99643000 +_cell_angle_gamma 90.05204000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.20349616 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75348741 0.85897827 0.10924594 1 + C C1 1 0.25348621 0.83458302 0.95260292 1 + C C2 1 0.75532119 0.26903886 0.51930765 1 + C C3 1 0.75512896 0.92032603 0.45813582 1 + C C4 1 0.25540940 0.42555021 0.54442357 1 + C C5 1 0.25475313 0.77422520 0.60423630 1 +",-154.30299666666667 +4611,C-56499-9815-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52742000 +_cell_length_b 4.71032000 +_cell_length_c 4.79306000 +_cell_angle_alpha 77.15867000 +_cell_angle_beta 63.21988000 +_cell_angle_gamma 101.77044000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.53636199 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35242873 0.94150712 0.83508232 1 + C C1 1 0.43197082 0.27334976 0.13166648 1 + C C2 1 0.46712987 0.50004737 0.24327328 1 + C C3 1 1.29673953 0.95146367 0.32406330 1 + C C4 1 0.60268245 0.82174838 0.05085149 1 + C C5 1 0.54753323 0.83237673 0.53974246 1 + C C6 1 0.30942686 0.47409958 0.59649142 1 + C C7 1 0.59031911 0.30081659 0.77826044 1 +",-154.0702725 +5490,C-107771-927-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48513000 +_cell_length_b 4.84380000 +_cell_length_c 6.49637000 +_cell_angle_alpha 89.99660000 +_cell_angle_beta 90.00795000 +_cell_angle_gamma 120.86952000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.12192306 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53669764 0.24492157 0.36202663 1 + C C1 1 0.53655076 0.24461460 0.60060204 1 + C C2 1 0.53666680 0.74472101 0.39900656 1 + C C3 1 0.00986995 0.21734745 -0.07952907 1 + C C4 1 0.73287022 0.94072277 0.07555263 1 + C C5 1 0.00977897 0.71737209 0.07917504 1 + C C6 1 0.85918494 0.56745661 0.70298431 1 + C C7 1 0.85929986 0.06754218 0.29663057 1 + C C8 1 0.88496922 0.09279207 0.69350060 1 + C C9 1 0.88496683 0.59288511 0.30612745 1 + C C10 1 0.73292623 0.44069247 0.92408795 1 + C C11 1 0.53653898 0.74485036 0.63758948 1 +",-154.429 +7390,C-130546-1595-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44813000 +_cell_length_b 5.70664000 +_cell_length_c 5.57999000 +_cell_angle_alpha 117.56687000 +_cell_angle_beta 102.69657000 +_cell_angle_gamma 102.38084000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 62.75014050 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25446268 0.50821725 0.50880939 1 + C C1 1 0.25550961 0.94918229 1.06865544 1 + C C2 1 1.09777635 0.07513738 0.62932111 1 + C C3 1 0.76143121 0.02381294 0.00377019 1 + C C4 1 0.76039396 0.58277908 0.44388009 1 + C C5 1 -0.27519886 0.14140964 -0.18226655 1 + C C6 1 0.91488666 0.45661543 -0.11724414 1 + C C7 1 0.20203958 0.74634734 0.16707126 1 + C C8 1 0.28743096 0.39025495 0.69434993 1 + C C9 1 0.81032545 0.78541049 0.34532588 1 +",-154.181017 +264,C-47664-5276-59,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43091000 +_cell_length_b 4.20485000 +_cell_length_c 5.88664000 +_cell_angle_alpha 104.70976000 +_cell_angle_beta 101.41257000 +_cell_angle_gamma 90.17262000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.95802380 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45253682 -0.05666565 -0.11096794 1 + C C1 1 1.12361053 0.76875716 0.39356406 1 + C C2 1 0.12372120 0.10192450 0.39256034 1 + C C3 1 0.62359446 0.26878214 0.39354866 1 + C C4 1 0.95237265 0.11011219 -0.11007814 1 + C C5 1 0.95257891 0.44336253 0.88915292 1 + C C6 1 0.62372143 0.60194454 0.39257917 1 + C C7 1 0.45239619 0.61015859 0.89003483 1 +",-154.43614125 +8480,C-152607-7999-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49025000 +_cell_length_b 3.59479000 +_cell_length_c 4.34958000 +_cell_angle_alpha 84.28264000 +_cell_angle_beta 106.65279000 +_cell_angle_gamma 110.32707000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98094050 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81111137 0.25363634 0.24881774 1 + C C1 1 0.62375553 0.25398595 0.87249013 1 + C C2 1 0.25396739 0.51371782 0.87268094 1 + C C3 1 0.72845860 -0.11685346 0.45448152 1 + C C4 1 0.44206676 0.51349972 0.24899528 1 + C C5 1 0.33563675 0.88301342 0.66700069 1 +",-154.19280433333333 +7153,C-126159-6870-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47819000 +_cell_length_b 2.47797000 +_cell_length_c 6.77951000 +_cell_angle_alpha 89.97904000 +_cell_angle_beta 111.43087000 +_cell_angle_gamma 120.02975000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.68011883 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89808012 0.50611958 0.17289148 1 + C C1 1 0.78560490 -0.05143922 0.83862363 1 + C C2 1 0.33991805 0.22529670 0.75454450 1 + C C3 1 0.00460400 0.05760114 0.50360521 1 + C C4 1 1.12051545 1.11712181 0.08951275 1 + C C5 1 0.22636308 0.66903010 0.42014083 1 +",-154.53554283333332 +3640,C-40097-8776-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.54419000 +_cell_length_b 2.45850000 +_cell_length_c 6.23050000 +_cell_angle_alpha 78.97360000 +_cell_angle_beta 100.20535000 +_cell_angle_gamma 88.45186000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 37.57158796 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42492266 0.62907192 0.56230416 1 + C C1 1 0.17598437 0.86721578 0.08372127 1 + C C2 1 0.60988606 0.94983417 0.92303098 1 + C C3 1 0.54634828 0.51562259 0.79189193 1 + C C4 1 0.36323323 0.18805514 0.44505561 1 + C C5 1 0.23994429 0.30081941 0.21519655 1 +",-154.1736005 +9474,C-141018-4458-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47353000 +_cell_length_b 4.23500000 +_cell_length_c 5.45917000 +_cell_angle_alpha 89.98827000 +_cell_angle_beta 89.99863000 +_cell_angle_gamma 90.00412000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.18698560 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.31361277 0.26752050 -0.13859414 1 + C C1 1 0.68643253 -0.07166862 0.46872256 1 + C C2 1 1.18637302 0.43927914 0.46747396 1 + C C3 1 0.68640529 0.79045470 0.20714095 1 + C C4 1 0.68669731 0.92788655 0.94561863 1 + C C5 1 1.18640336 0.77093158 0.57340771 1 + C C6 1 0.68638640 0.26781049 0.55432008 1 + C C7 1 0.18667679 0.77067932 0.84068440 1 + C C8 1 0.18635815 0.43913396 -0.05282861 1 + C C9 1 0.18628262 0.56928898 0.20721737 1 +",-154.358564 +3898,C-106873-5485-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.00736000 +_cell_length_b 4.00903000 +_cell_length_c 4.00791000 +_cell_angle_alpha 105.35742000 +_cell_angle_beta 117.97413000 +_cell_angle_gamma 105.47781000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.71142736 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20207419 0.68803635 0.30577894 1 + C C1 1 0.57255245 0.68805634 0.67619775 1 + C C2 1 0.70215038 0.98780525 0.10549763 1 + C C3 1 0.07263430 -0.01215286 0.47596784 1 + C C4 1 -0.12730997 0.28793263 -0.02400802 1 + C C5 1 0.37263295 -0.01190139 0.17623222 1 + C C6 1 0.50226246 0.28792885 0.60553247 1 + C C7 1 0.00221574 -0.01181397 0.80582007 1 +",-154.205035 +613,C-189724-308-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50106000 +_cell_length_b 4.25469000 +_cell_length_c 7.93305000 +_cell_angle_alpha 96.82171000 +_cell_angle_beta 77.33993000 +_cell_angle_gamma 87.40224000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 81.55980996 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87128479 0.07420736 0.98539577 1 + C C1 1 -0.02228193 0.55435025 0.80823839 1 + C C2 1 0.06583741 0.45247753 0.61509815 1 + C C3 1 0.56631632 0.62046100 0.55108423 1 + C C4 1 0.30865218 0.13842078 0.54463180 1 + C C5 1 0.86866783 0.44005875 0.98184682 1 + C C6 1 0.04370331 0.87976767 0.81570233 1 + C C7 1 1.15725358 0.13882952 0.26531864 1 + C C8 1 0.19139025 0.50982875 0.26518716 1 + C C9 1 0.30362661 0.59299513 0.07941968 1 + C C10 1 0.30083130 0.96760171 1.08095829 1 + C C11 1 0.58133623 1.02908780 0.35822536 1 + C C12 1 0.35497361 -0.07143068 0.65205447 1 + C C13 1 0.63354641 0.65959282 0.35786702 1 +",-154.1219135714286 +918,C-28236-2280-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42736000 +_cell_length_b 5.85119000 +_cell_length_c 5.46671000 +_cell_angle_alpha 106.24011000 +_cell_angle_beta 85.75002000 +_cell_angle_gamma 114.17866000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 67.93309624 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73744721 0.97108742 0.28673472 1 + C C1 1 0.62735487 0.36059430 0.27232940 1 + C C2 1 0.85132679 0.55382493 0.11868377 1 + C C3 1 0.32546519 0.49711135 0.94153776 1 + C C4 1 0.00362980 0.24237662 0.30280939 1 + C C5 1 0.11020725 0.83706416 0.25210514 1 + C C6 1 1.06809761 0.21466676 0.80292434 1 + C C7 1 0.44048682 0.08046662 0.76812817 1 + C C8 1 0.17360092 0.81043943 0.75803076 1 + C C9 1 0.54943923 0.69249091 0.79017184 1 +",-154.188123 +2926,C-106837-6296-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48523000 +_cell_length_b 4.08722000 +_cell_length_c 4.67925000 +_cell_angle_alpha 83.31504000 +_cell_angle_beta 105.34444000 +_cell_angle_gamma 90.00802000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.50102775 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.23022747 0.39387605 0.13673355 1 + C C1 1 0.84888184 0.86271012 0.36545748 1 + C C2 1 0.06088157 0.32581605 0.79555768 1 + C C3 1 1.00389979 0.68128618 0.68025174 1 + C C4 1 0.73108640 0.62037288 0.13853970 1 + C C5 1 0.35020137 0.08747887 0.36781091 1 + C C6 1 0.51909874 0.15626551 0.70926642 1 + C C7 1 0.57486352 0.80039394 0.82377121 1 +",-154.36937875 +5934,C-136241-2721-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45189000 +_cell_length_b 3.33862000 +_cell_length_c 9.50582000 +_cell_angle_alpha 96.96188000 +_cell_angle_beta 97.27152000 +_cell_angle_gamma 111.84425000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 70.43879950 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.18894108 0.76006985 0.89269978 1 + C C1 1 -0.23576713 0.47318606 0.33520696 1 + C C2 1 -0.00896210 0.15301276 0.11768834 1 + C C3 1 0.28815912 1.07089630 0.77740823 1 + C C4 1 0.35694796 0.58523510 0.40575979 1 + C C5 1 0.83237412 0.97693612 0.96412086 1 + C C6 1 0.53620593 0.79608847 0.55252888 1 + C C7 1 0.93292566 0.28850188 0.84798346 1 + C C8 1 0.57968444 0.25835136 0.18857879 1 + C C9 1 0.12395661 0.89856000 0.62335150 1 +",-154.24801 +4657,C-73621-2756-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.40084000 +_cell_length_b 2.53223000 +_cell_length_c 8.38442000 +_cell_angle_alpha 87.68570000 +_cell_angle_beta 81.74541000 +_cell_angle_gamma 90.05085000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.40252363 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08302059 0.03235048 0.24163912 1 + C C1 1 0.47452467 0.50285814 0.45773797 1 + C C2 1 1.03550708 0.51892408 0.33817093 1 + C C3 1 0.79874163 0.99755412 0.81351950 1 + C C4 1 0.71257584 1.02600577 0.98224947 1 + C C5 1 0.34162949 0.98524202 0.72937132 1 + C C6 1 0.42951297 -0.01033559 0.55399902 1 + C C7 1 0.17071503 0.03736918 0.06619658 1 +",-154.07178375 +3205,C-96686-8751-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48236000 +_cell_length_b 3.84389000 +_cell_length_c 4.49116000 +_cell_angle_alpha 90.02834000 +_cell_angle_beta 56.45718000 +_cell_angle_gamma 89.95244000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.71785719 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.80285308 1.06045615 0.22551504 1 + C C1 1 0.53540119 0.35496242 0.49308511 1 + C C2 1 0.53187753 1.06086766 -0.00335920 1 + C C3 1 0.79874936 0.35543437 0.72964198 1 + C C4 1 0.53624534 0.76544380 0.49245047 1 + C C5 1 0.79937371 0.76588230 0.72914490 1 +",-154.15833766666665 +7815,C-134183-9440-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.63544000 +_cell_length_b 3.62364000 +_cell_length_c 8.45580000 +_cell_angle_alpha 68.82381000 +_cell_angle_beta 67.17535000 +_cell_angle_gamma 63.12471000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 89.20967201 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70937081 0.15541508 0.70618228 1 + C C1 1 0.40171001 0.34483560 0.61032992 1 + C C2 1 0.20728911 0.15733742 0.20700716 1 + C C3 1 -0.09707193 0.65167972 0.45589341 1 + C C4 1 0.90034269 0.34564994 0.11065630 1 + C C5 1 0.40254636 0.65163379 0.95558147 1 + C C6 1 0.21173209 0.84273844 0.36034311 1 + C C7 1 0.71273628 -0.15883751 0.85953898 1 + C C8 1 1.02048137 0.34428301 0.61032251 1 + C C9 1 0.52158081 0.65203816 0.45554819 1 + C C10 1 0.02127232 0.65171902 -0.04467340 1 + C C11 1 0.51910828 0.34546362 0.11048566 1 +",-154.12929833333334 +9443,C-141037-8469-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47394000 +_cell_length_b 4.47176000 +_cell_length_c 4.92135000 +_cell_angle_alpha 53.53740000 +_cell_angle_beta 59.77004000 +_cell_angle_gamma 56.36600000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.19959821 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.65392597 0.24226861 0.73542001 1 + C C1 1 0.17375479 0.44544781 0.51255088 1 + C C2 1 0.21891733 0.39913923 1.01334358 1 + C C3 1 0.60839623 0.28838043 0.23464264 1 + C C4 1 0.76550894 0.85361590 0.51261360 1 + C C5 1 0.06203924 0.83407283 0.73528799 1 +",-154.29995383333332 +9583,C-176663-4376-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42593000 +_cell_length_b 5.47304000 +_cell_length_c 3.91534000 +_cell_angle_alpha 125.73876000 +_cell_angle_beta 92.25754000 +_cell_angle_gamma 99.42814000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.02897980 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.96887281 1.02742676 0.96290426 1 + C C1 1 -0.14239347 0.80314794 0.51940849 1 + C C2 1 0.19060254 0.46943147 0.85261123 1 + C C3 1 0.63547975 0.36104660 0.62946215 1 + C C4 1 0.52425044 0.13643785 0.18596686 1 + C C5 1 0.30238503 0.69455088 0.29620911 1 +",-154.38130583333333 +2891,C-57120-3338-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47402000 +_cell_length_b 4.11786000 +_cell_length_c 4.28052000 +_cell_angle_alpha 89.98313000 +_cell_angle_beta 90.00070000 +_cell_angle_gamma 89.98425000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.60851307 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51530242 0.58215228 0.25714661 1 + C C1 1 0.01530242 0.58215228 0.75714661 1 + C C2 1 1.01534597 0.45706730 1.09051794 1 + C C3 1 0.01509064 0.95707440 0.75737918 1 + C C4 1 0.51502522 0.08215672 0.59074852 1 + C C5 1 0.51509064 0.95707440 0.25737918 1 + C C6 1 0.51534597 0.45706730 0.59051794 1 + C C7 1 1.01502522 0.08215672 0.09074852 1 +",-154.51910625 +2893,C-130536-5861-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48144000 +_cell_length_b 4.21921000 +_cell_length_c 3.68775000 +_cell_angle_alpha 75.04408000 +_cell_angle_beta 70.35576000 +_cell_angle_gamma 90.03051000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.96870567 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51099469 0.29898565 1.05651327 1 + C C1 1 0.93289872 0.42971346 0.21285506 1 + C C2 1 -0.03637087 0.79451321 0.14542966 1 + C C3 1 0.70873238 0.22314312 0.65905677 1 + C C4 1 0.18781820 1.00108593 0.69941006 1 + C C5 1 0.38488559 0.92494112 0.30272758 1 +",-154.30956266666666 +2332,C-91032-4468-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37865000 +_cell_length_b 6.09515000 +_cell_length_c 5.73788000 +_cell_angle_alpha 79.47992000 +_cell_angle_beta 103.64333000 +_cell_angle_gamma 86.05156000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 112.12067555 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.01178180 0.68501602 0.09207851 1 + C C1 1 0.24216805 0.94452665 0.88723925 1 + C C2 1 0.63941132 0.58299748 0.09712609 1 + C C3 1 0.61423793 1.04690873 0.88249604 1 + C C4 1 1.04045457 0.22422223 0.32508360 1 + C C5 1 0.40598049 0.36884741 0.44336628 1 + C C6 1 0.39635289 0.59969558 0.29384496 1 + C C7 1 0.82724279 0.85383123 0.52173659 1 + C C8 1 0.73283554 0.34942971 0.08792996 1 + C C9 1 0.18435611 0.66083911 0.64938314 1 + C C10 1 -0.02575838 -0.06904086 1.07854593 1 + C C11 1 0.85742884 0.02915609 0.68585283 1 + C C12 1 0.52117039 0.28093208 0.89055540 1 + C C13 1 0.06802045 0.96837967 0.33027889 1 + C C14 1 0.84799818 0.26006343 0.53702674 1 + C C15 1 0.21087778 0.40526100 0.65376944 1 + C C16 1 0.27896758 0.69794134 0.90165749 1 + C C17 1 0.42373057 0.77585509 0.45731767 1 +",-154.07192555555557 +1610,C-41318-6901-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47468000 +_cell_length_b 5.69654000 +_cell_length_c 6.69153000 +_cell_angle_alpha 117.63741000 +_cell_angle_beta 103.02123000 +_cell_angle_gamma 92.33310000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 80.25855715 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20548816 0.90497502 0.56886962 1 + C C1 1 0.37619965 0.86138909 0.75571142 1 + C C2 1 0.36465405 0.61890884 0.76306210 1 + C C3 1 0.56342330 0.00763438 0.18878787 1 + C C4 1 0.45841504 0.49781582 0.26867717 1 + C C5 1 0.92971798 0.60704967 0.89749461 1 + C C6 1 0.21484833 0.35532194 0.53914228 1 + C C7 1 0.10270300 0.25741638 0.02689361 1 + C C8 1 0.53883557 0.08354447 0.99550220 1 + C C9 1 0.62406766 0.31153759 0.39374041 1 + C C10 1 0.90062644 0.31465443 0.83008673 1 + C C11 1 0.03566351 0.82902820 0.15939147 1 + C C12 1 0.28430543 0.19665001 0.66911251 1 + C C13 1 1.04166726 0.68858138 0.32095733 1 +",-154.1298657142857 +9756,C-184058-8674-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52341000 +_cell_length_b 4.66534000 +_cell_length_c 4.96834000 +_cell_angle_alpha 83.90176000 +_cell_angle_beta 89.95328000 +_cell_angle_gamma 89.96928000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.15909997 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.97921582 0.75078583 0.84380941 1 + C C1 1 0.48043742 0.59291748 0.26383964 1 + C C2 1 0.48168113 0.26899266 0.24138405 1 + C C3 1 0.97976180 0.92154566 0.56045737 1 + C C4 1 -0.02058255 0.64409144 0.42560579 1 + C C5 1 0.47956975 0.29402067 0.74778186 1 + C C6 1 0.47949088 0.80296529 0.00536176 1 + C C7 1 0.48045281 0.10137328 0.51837386 1 + C C8 1 0.48025164 0.12680766 0.02404835 1 + C C9 1 0.97885031 0.47401553 0.70726779 1 +",-154.24696 +7331,C-145333-1039-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45703000 +_cell_length_b 6.53071000 +_cell_length_c 7.79072000 +_cell_angle_alpha 66.84891000 +_cell_angle_beta 71.59554000 +_cell_angle_gamma 67.85331000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 104.38394670 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08538345 0.34129322 0.76922531 1 + C C1 1 -0.11817568 -0.04039301 0.85588380 1 + C C2 1 1.00028214 0.36852345 0.32654108 1 + C C3 1 0.59178201 0.76339275 0.34003594 1 + C C4 1 0.58680155 0.05603602 0.55424594 1 + C C5 1 1.04824260 0.86759363 0.27883708 1 + C C6 1 0.04469683 0.00538922 0.64696193 1 + C C7 1 0.62090157 0.21739572 0.35750266 1 + C C8 1 0.59490948 0.23294112 0.86843540 1 + C C9 1 0.88786127 0.12049109 0.18541399 1 + C C10 1 -0.44438698 0.60689133 1.03321334 1 + C C11 1 0.39062420 0.22892427 0.07432836 1 + C C12 1 -0.56632704 0.83171264 -0.06767810 1 + C C13 1 1.14498848 0.46463216 0.58420968 1 + C C14 1 0.70946390 0.51856071 0.46609749 1 + C C15 1 0.11538990 0.47628228 0.10409440 1 +",-154.225940625 +5667,C-126171-2991-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45427000 +_cell_length_b 4.65686000 +_cell_length_c 7.07417000 +_cell_angle_alpha 89.48852000 +_cell_angle_beta 87.33568000 +_cell_angle_gamma 88.59540000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 80.73792314 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64960476 0.20243167 0.84163390 1 + C C1 1 0.57638841 0.73068597 0.09119781 1 + C C2 1 0.64689831 0.49307256 0.74614558 1 + C C3 1 0.67033701 0.42944861 0.19707909 1 + C C4 1 0.66886044 0.06666540 0.63848168 1 + C C5 1 0.69685630 0.54703619 0.39695956 1 + C C6 1 0.68078391 0.35924538 0.55866312 1 + C C7 1 0.13610331 0.67075888 0.77384735 1 + C C8 1 0.19089238 0.23864784 0.15891470 1 + C C9 1 0.33937013 0.94280110 0.25002095 1 + C C10 1 0.21157553 0.75390037 0.41531143 1 + C C11 1 1.17270458 -0.11127684 0.61051106 1 + C C12 1 0.14359914 0.12727823 0.95163701 1 + C C13 1 1.10125428 0.80130584 0.97075105 1 +",-154.07316642857143 +7590,C-47640-4572-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44277000 +_cell_length_b 5.97793000 +_cell_length_c 6.30061000 +_cell_angle_alpha 61.84041000 +_cell_angle_beta 78.80825000 +_cell_angle_gamma 78.12410000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 78.87657672 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43514131 0.01014529 0.91908001 1 + C C1 1 0.20561656 0.04683473 0.34204217 1 + C C2 1 0.66506974 0.65842239 0.79597152 1 + C C3 1 0.58006241 0.55132290 0.07375877 1 + C C4 1 1.07145595 0.08741763 0.55820951 1 + C C5 1 -0.04140407 0.39385355 0.47406925 1 + C C6 1 0.55851928 0.96610972 0.70511096 1 + C C7 1 0.76283434 1.03500072 0.23982430 1 + C C8 1 0.37728199 0.46687900 0.56348866 1 + C C9 1 -0.12148956 0.02189501 1.02104212 1 + C C10 1 1.04102560 0.50492525 0.19629335 1 + C C11 1 0.24606576 0.58460472 0.70743718 1 +",-154.2184675 +3747,C-13663-1651-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.35552000 +_cell_length_b 4.92073000 +_cell_length_c 4.91419000 +_cell_angle_alpha 114.55843000 +_cell_angle_beta 102.49236000 +_cell_angle_gamma 104.47551000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 66.56747533 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.94994442 0.76003904 0.82893439 1 + C C1 1 0.46989485 0.53822732 0.59582772 1 + C C2 1 0.22322484 0.55064707 0.82887744 1 + C C3 1 0.88413103 0.46147500 0.15107597 1 + C C4 1 0.46987444 0.03813556 0.59573987 1 + C C5 1 0.36441457 0.18306977 0.38508782 1 + C C6 1 0.61067476 0.17095289 0.15125455 1 + C C7 1 0.22324257 0.05059898 0.82883556 1 + C C8 1 0.36442500 0.68298539 0.38500544 1 + C C9 1 0.88409398 0.96157167 0.15119289 1 + C C10 1 0.61071510 0.67091091 0.15122701 1 + C C11 1 0.94995964 0.25994150 0.82880425 1 +",-154.20328333333333 +2082,C-73615-2489-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48358000 +_cell_length_b 4.72114000 +_cell_length_c 6.27273000 +_cell_angle_alpha 73.41028000 +_cell_angle_beta 101.42077000 +_cell_angle_gamma 105.25863000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.40018769 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.16689390 0.47456441 0.23199350 1 + C C1 1 1.44924429 -0.00433545 0.27451465 1 + C C2 1 0.69455350 0.04711063 0.71241504 1 + C C3 1 -0.11869246 0.38096244 0.75514775 1 + C C4 1 0.34613803 0.03010214 0.03363179 1 + C C5 1 -0.08683158 0.64631658 0.55237561 1 + C C6 1 0.05387916 0.13628938 0.34496545 1 + C C7 1 0.62782851 0.55269053 0.07600792 1 + C C8 1 0.10268900 0.98101357 0.59465466 1 + C C9 1 0.34974266 0.66578815 0.40457374 1 + C C10 1 0.44632209 0.36033641 0.90416859 1 + C C11 1 0.73976149 0.89075562 0.96210951 1 +",-154.41967916666667 +9234,C-193958-6227-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48131000 +_cell_length_b 3.68892000 +_cell_length_c 4.83679000 +_cell_angle_alpha 111.44934000 +_cell_angle_beta 104.84911000 +_cell_angle_gamma 109.67410000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97709314 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.94097459 0.54120540 0.75353742 1 + C C1 1 0.23121991 0.25345270 0.62265362 1 + C C2 1 0.27202174 -0.16198316 0.11827781 1 + C C3 1 0.98033606 0.12540593 0.24902812 1 + C C4 1 0.25580589 0.59830581 0.32479564 1 + C C5 1 -0.04251858 0.78043582 0.54684599 1 +",-154.30970399999998 +5019,C-141024-202-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46153000 +_cell_length_b 4.55323000 +_cell_length_c 7.74137000 +_cell_angle_alpha 87.77949000 +_cell_angle_beta 80.86591000 +_cell_angle_gamma 74.30547000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 82.46980030 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88553275 0.70802952 0.25396329 1 + C C1 1 0.70328649 0.05347839 0.28085973 1 + C C2 1 0.10112816 0.15996138 0.37969066 1 + C C3 1 0.74035409 0.44662058 0.80633871 1 + C C4 1 0.83993153 0.15666236 0.90494585 1 + C C5 1 -0.02532693 0.72623839 0.05707368 1 + C C6 1 0.45618081 -0.01070674 0.83934793 1 + C C7 1 0.51364440 0.06592571 0.64893543 1 + C C8 1 0.79270365 0.06581110 0.08756312 1 + C C9 1 0.30221320 0.61036693 0.51980185 1 + C C10 1 0.55226051 0.69167328 0.93757913 1 + C C11 1 -0.09472862 0.51183426 0.41185451 1 + C C12 1 0.31037300 0.42385572 0.68835614 1 + C C13 1 1.11085254 0.97075024 0.55003866 1 +",-154.07582785714283 +451,C-9630-678-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48859000 +_cell_length_b 4.30632000 +_cell_length_c 5.55782000 +_cell_angle_alpha 130.19914000 +_cell_angle_beta 77.05437000 +_cell_angle_gamma 106.80342000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.49368324 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41716835 0.15451769 0.50795339 1 + C C1 1 0.97909662 1.09183702 0.32049869 1 + C C2 1 0.72960778 0.34197286 0.07038865 1 + C C3 1 0.22928575 0.84171819 0.57043898 1 + C C4 1 0.66748854 0.90466495 0.75787872 1 + C C5 1 0.16746957 0.40432794 0.25786500 1 + C C6 1 0.47926316 0.59210312 0.82057603 1 + C C7 1 0.91723863 0.65470193 1.00802716 1 +",-154.54683 +4056,C-40110-5594-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47526000 +_cell_length_b 4.24775000 +_cell_length_c 4.24927000 +_cell_angle_alpha 128.06032000 +_cell_angle_beta 89.99130000 +_cell_angle_gamma 89.99374000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.17779541 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.01037890 0.17309214 0.63712014 1 + C C1 1 0.51000942 0.56163099 0.24856244 1 + C C2 1 1.01020450 0.01617539 0.20232980 1 + C C3 1 1.01010163 0.58125283 0.04537995 1 + C C4 1 0.51038531 0.96977928 0.65672819 1 + C C5 1 0.51018054 0.12667388 0.09151458 1 +",-154.28540016666668 +758,C-34611-1398-68,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48720000 +_cell_length_b 5.55983000 +_cell_length_c 7.03157000 +_cell_angle_alpha 90.00449000 +_cell_angle_beta 90.00401000 +_cell_angle_gamma 116.58936000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 86.95155190 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.00083943 0.50877639 0.81443662 1 + C C1 1 0.75073102 0.75926722 1.06451435 1 + C C2 1 0.75091862 0.75942737 0.56454217 1 + C C3 1 0.25071611 0.75926582 -0.06097988 1 + C C4 1 0.00112486 0.00989248 0.68908478 1 + C C5 1 0.25077660 0.25920599 0.06428973 1 + C C6 1 1.00101761 0.50890085 0.31440404 1 + C C7 1 -0.24863340 0.25949007 0.43911108 1 + C C8 1 0.00091659 0.00977489 0.18910880 1 + C C9 1 0.50108930 1.00990183 0.31444302 1 + C C10 1 0.75076232 0.25921173 0.93907067 1 + C C11 1 0.50100164 0.50894640 0.68912809 1 + C C12 1 0.50083046 0.50881369 0.18906608 1 + C C13 1 0.50094792 0.00976454 0.81439121 1 + C C14 1 0.25137690 0.25947701 0.56433242 1 + C C15 1 0.25089272 0.75942622 0.43904803 1 +",-154.544731875 +4937,C-13946-920-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.80037000 +_cell_length_b 4.81376000 +_cell_length_c 3.62571000 +_cell_angle_alpha 112.14097000 +_cell_angle_beta 90.47523000 +_cell_angle_gamma 98.25732000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.69823724 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27723654 0.90402636 0.83735401 1 + C C1 1 0.27577696 0.59613090 0.80168904 1 + C C2 1 0.27636177 0.40470376 0.39672953 1 + C C3 1 0.27589323 0.59629519 0.18345563 1 + C C4 1 0.27668290 0.09564741 0.24227613 1 + C C5 1 0.27748460 0.90430237 0.45593185 1 +",-154.11821899999998 +7701,C-28222-3619-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.54818000 +_cell_length_b 2.44063000 +_cell_length_c 7.61044000 +_cell_angle_alpha 71.98715000 +_cell_angle_beta 116.78836000 +_cell_angle_gamma 89.08769000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.50212342 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30385013 1.11226421 0.47649954 1 + C C1 1 0.79983663 0.94921231 0.13895846 1 + C C2 1 0.15931509 0.05354724 0.03513244 1 + C C3 1 -0.17314441 0.28504718 0.80532985 1 + C C4 1 0.65499003 0.89073052 0.69767761 1 + C C5 1 1.13207543 0.71797864 0.36879110 1 +",-154.07185216666667 +9220,C-57140-5474-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43152000 +_cell_length_b 4.20623000 +_cell_length_c 5.71575000 +_cell_angle_alpha 96.10774000 +_cell_angle_beta 79.21077000 +_cell_angle_gamma 89.83010000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.08298626 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40328008 0.88625214 0.26231311 1 + C C1 1 0.90308773 1.05341073 0.26409628 1 + C C2 1 -0.09670958 0.38625270 0.26233527 1 + C C3 1 0.71426582 0.80682037 0.76278097 1 + C C4 1 0.21425548 0.30681980 0.76275881 1 + C C5 1 0.40311951 0.55340770 0.26407136 1 + C C6 1 0.21445817 0.63966177 0.76099780 1 + C C7 1 0.71442639 0.13966480 0.76102272 1 +",-154.44723625 +6611,C-137393-2973-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53239000 +_cell_length_b 4.40946000 +_cell_length_c 10.91078000 +_cell_angle_alpha 91.56891000 +_cell_angle_beta 83.15899000 +_cell_angle_gamma 91.22637000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 120.90197090 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57054177 0.49717357 0.19769400 1 + C C1 1 0.24196654 0.80413947 0.90866946 1 + C C2 1 0.16611435 0.57649754 1.00464021 1 + C C3 1 1.17686425 1.06005755 -0.00648358 1 + C C4 1 1.13864710 0.10671582 0.65632714 1 + C C5 1 0.51992667 0.00817872 0.30376712 1 + C C6 1 0.79156096 0.73012316 0.83725664 1 + C C7 1 0.51577155 0.68062693 0.30450861 1 + C C8 1 0.44498042 0.18816780 0.41793150 1 + C C9 1 0.52481422 0.61703400 0.65098604 1 + C C10 1 0.57772869 0.17731218 0.19532875 1 + C C11 1 0.98693468 0.78415249 0.70480368 1 + C C12 1 0.70668455 0.37419057 0.83838789 1 + C C13 1 0.46876893 0.69920943 0.52206320 1 + C C14 1 0.47958259 0.51320540 0.41730884 1 + C C15 1 -0.36221403 0.00949794 0.07392240 1 + C C16 1 0.34043180 1.01300051 0.52366988 1 + C C17 1 0.18587644 0.31898228 0.91714075 1 + C C18 1 0.63095738 0.64861645 0.07870821 1 + C C19 1 0.62925247 0.28918099 0.69729335 1 +",-154.10927099999998 +4907,C-80144-1745-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.54967000 +_cell_length_b 3.65184000 +_cell_length_c 5.54622000 +_cell_angle_alpha 94.64689000 +_cell_angle_beta 76.63246000 +_cell_angle_gamma 110.43294000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.08054198 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79727599 0.59079554 0.79106199 1 + C C1 1 0.64201683 0.03305657 0.54209991 1 + C C2 1 -0.23531577 0.77253161 1.03918195 1 + C C3 1 0.39442814 0.03333154 0.03934468 1 + C C4 1 0.49419369 0.40421327 0.21082125 1 + C C5 1 0.60855402 0.21324074 0.79103541 1 + C C6 1 1.01208930 0.77211906 0.54233285 1 + C C7 1 0.91406892 0.40402397 0.37016105 1 +",-154.1841675 +3438,C-41312-2882-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53202000 +_cell_length_b 2.45706000 +_cell_length_c 6.86201000 +_cell_angle_alpha 69.62264000 +_cell_angle_beta 97.88753000 +_cell_angle_gamma 88.44194000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.51115673 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.86760592 0.72387521 0.79168564 1 + C C1 1 0.22354697 0.06046332 0.45717588 1 + C C2 1 1.11360085 0.29234930 0.22643787 1 + C C3 1 0.76437991 0.95542089 0.56097197 1 + C C4 1 0.92591400 0.11890434 0.89833322 1 + C C5 1 0.05115284 0.89740843 0.12001911 1 +",-154.08159133333334 +7194,C-126167-1633-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.82425000 +_cell_length_b 3.72492000 +_cell_length_c 3.64057000 +_cell_angle_alpha 106.26070000 +_cell_angle_beta 112.31943000 +_cell_angle_gamma 117.56500000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.60199584 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60960683 0.68685867 1.09975968 1 + C C1 1 0.41815334 0.68797108 0.69434027 1 + C C2 1 0.91832992 0.68826081 0.75498315 1 + C C3 1 0.60935266 0.68514621 0.47853440 1 + C C4 1 0.91782557 0.68670605 0.13373917 1 + C C5 1 0.10945617 -0.31436013 0.53912683 1 +",-154.13573266666666 +5243,C-126183-8981-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.98518000 +_cell_length_b 4.62387000 +_cell_length_c 4.76167000 +_cell_angle_alpha 100.90871000 +_cell_angle_beta 73.90167000 +_cell_angle_gamma 108.70066000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 79.36497521 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.62321381 0.71943332 1.07199692 1 + C C1 1 0.70581614 0.19731524 0.45205071 1 + C C2 1 0.55704647 0.00511927 0.70644348 1 + C C3 1 -0.11320465 0.66831485 0.21038072 1 + C C4 1 0.53962670 1.01153867 0.20235734 1 + C C5 1 0.03152170 0.42376878 0.95210427 1 + C C6 1 0.22742361 0.49476778 0.61758385 1 + C C7 1 0.09637260 0.25589689 0.38527565 1 + C C8 1 0.32316291 0.39331148 0.09099485 1 + C C9 1 0.76394312 0.76422843 0.74690074 1 + C C10 1 0.17410084 0.81772198 0.62963353 1 + C C11 1 0.16133393 0.93425075 0.34857313 1 + C C12 1 0.63132944 0.51177255 0.51940212 1 + C C13 1 0.61133487 0.20940582 0.97318829 1 +",-154.07468428571428 +1885,C-176656-6648-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48144000 +_cell_length_b 4.21993000 +_cell_length_c 3.68719000 +_cell_angle_alpha 104.91167000 +_cell_angle_beta 109.63934000 +_cell_angle_gamma 89.94545000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98417761 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40212946 0.07716433 0.23657794 1 + C C1 1 0.62679510 0.28362648 0.68251178 1 + C C2 1 0.20519497 0.15276615 0.83902115 1 + C C3 1 0.66135613 0.64859617 0.75062734 1 + C C4 1 0.08290643 0.77919114 0.59349743 1 + C C5 1 0.88243091 0.85532612 1.19629626 1 +",-154.310563 +9358,C-126159-6870-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47226000 +_cell_length_b 3.68146000 +_cell_length_c 8.11336000 +_cell_angle_alpha 66.22896000 +_cell_angle_beta 89.90353000 +_cell_angle_gamma 89.91854000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 67.57917990 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63988549 0.51955627 0.40319619 1 + C C1 1 1.13986630 0.70360131 0.32138638 1 + C C2 1 0.14058501 0.61658924 0.80473683 1 + C C3 1 0.13977342 0.03978165 0.16941513 1 + C C4 1 0.14038156 0.20727664 0.80769781 1 + C C5 1 0.14025322 1.04175033 0.65860519 1 + C C6 1 0.63999743 0.18204523 0.06612669 1 + C C7 1 0.64007172 1.01658711 0.91703322 1 + C C8 1 0.64011613 0.60732968 0.91998372 1 + C C9 1 0.64035201 0.18370414 0.55531094 1 +",-154.19737600000002 +4571,C-136219-6599-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44928000 +_cell_length_b 4.54351000 +_cell_length_c 3.96345000 +_cell_angle_alpha 86.67544000 +_cell_angle_beta 90.01352000 +_cell_angle_gamma 105.63407000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.39782073 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03475157 0.74837273 0.25744228 1 + C C1 1 0.87899634 0.44019141 0.12066397 1 + C C2 1 0.28509285 0.25124632 0.64075894 1 + C C3 1 0.35132561 0.38393697 0.93352545 1 + C C4 1 0.75562360 0.19241313 0.45600564 1 + C C5 1 0.60243053 0.88374044 0.32288132 1 +",-154.2646795 +2983,C-136214-3679-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.72819000 +_cell_length_b 3.72736000 +_cell_length_c 4.30150000 +_cell_angle_alpha 54.72131000 +_cell_angle_beta 54.72157000 +_cell_angle_gamma 70.53288000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.83603105 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46604743 0.61296364 0.01589527 1 + C C1 1 0.21578783 0.86295524 0.26604031 1 + C C2 1 0.96592400 0.11295781 0.01606393 1 + C C3 1 0.21566293 0.86288809 0.76617814 1 + C C4 1 -0.03408659 0.61295727 0.76603012 1 + C C5 1 0.46606230 0.11298374 0.26591543 1 +",-154.08037433333334 +3319,C-13651-5621-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48628000 +_cell_length_b 2.53213000 +_cell_length_c 7.89219000 +_cell_angle_alpha 98.58898000 +_cell_angle_beta 99.08003000 +_cell_angle_gamma 89.94664000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.50004597 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64503429 0.57789989 0.98116693 1 + C C1 1 0.56103869 0.47942546 0.81004785 1 + C C2 1 -0.04518732 0.87466475 0.59849483 1 + C C3 1 0.25415934 0.18491269 0.20033313 1 + C C4 1 0.00769617 0.42353172 0.70311167 1 + C C5 1 0.81297469 0.24029988 0.31744186 1 + C C6 1 0.86390053 0.78836566 0.42040987 1 + C C7 1 0.19698962 0.63182484 0.08542127 1 +",-154.15573375 +4825,C-102899-3014-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47287000 +_cell_length_b 4.27341000 +_cell_length_c 8.90597000 +_cell_angle_alpha 75.76717000 +_cell_angle_beta 73.87812000 +_cell_angle_gamma 89.99686000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 87.40263404 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61274197 0.70090963 0.45184715 1 + C C1 1 -0.03108511 0.72550609 0.94019967 1 + C C2 1 1.24474952 0.76108417 0.18793421 1 + C C3 1 0.79587117 0.63287322 0.12162972 1 + C C4 1 1.00527237 0.09037181 0.87830561 1 + C C5 1 0.19500508 0.60692650 0.36951857 1 + C C6 1 0.66963572 0.27045140 0.18811188 1 + C C7 1 0.52892755 0.58695294 0.88111026 1 + C C8 1 0.35275039 0.24245653 0.36930998 1 + C C9 1 0.44119742 0.22219334 -0.05746367 1 + C C10 1 0.72551403 0.04013427 0.63288452 1 + C C11 1 0.71848519 0.67855538 0.69976860 1 + C C12 1 0.30008546 0.54985735 0.63352385 1 + C C13 1 0.24351135 1.12678007 0.12977164 1 + C C14 1 0.18458048 0.18446642 0.69110710 1 + C C15 1 -0.22938879 1.06544878 0.45153002 1 +",-154.357685 +3744,C-41312-2882-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43382000 +_cell_length_b 4.88124000 +_cell_length_c 5.54369000 +_cell_angle_alpha 124.62502000 +_cell_angle_beta 90.06196000 +_cell_angle_gamma 119.89825000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.08973743 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21447125 0.55541645 0.82519226 1 + C C1 1 0.21626460 0.55732848 0.23931695 1 + C C2 1 0.27933114 0.12011663 0.31350884 1 + C C3 1 0.57299196 0.41403313 0.25447839 1 + C C4 1 0.57201909 0.41316841 0.66673930 1 + C C5 1 0.50884126 0.84973049 0.17868087 1 +",-154.25576283333334 +10032,C-107756-3646-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48451000 +_cell_length_b 3.82420000 +_cell_length_c 5.78576000 +_cell_angle_alpha 89.88373000 +_cell_angle_beta 64.51137000 +_cell_angle_gamma 71.03498000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.31238692 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45321616 0.51856647 0.39926981 1 + C C1 1 0.71286755 0.11550021 0.34199473 1 + C C2 1 0.74050077 0.61282642 0.56424246 1 + C C3 1 0.69755151 0.59258679 0.11956121 1 + C C4 1 0.42593968 0.02093608 0.17695580 1 + C C5 1 -0.24650399 0.26308941 0.72711844 1 + C C6 1 0.47073188 0.04027424 0.62123534 1 + C C7 1 0.41447354 0.37046299 1.01376342 1 +",-154.2231575 +9909,C-57109-5472-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48448000 +_cell_length_b 5.84235000 +_cell_length_c 4.67834000 +_cell_angle_alpha 43.96908000 +_cell_angle_beta 105.40820000 +_cell_angle_gamma 102.28238000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.42781902 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.50324103 0.79077720 0.20206481 1 + C C1 1 0.28899539 0.25485029 0.30890281 1 + C C2 1 0.17624443 0.49704566 0.83971243 1 + C C3 1 0.78967668 0.02897141 0.53661375 1 + C C4 1 0.96002741 0.96064720 0.94610742 1 + C C5 1 1.01953088 0.31641279 0.70600469 1 + C C6 1 -0.32535623 0.72290802 0.61144124 1 + C C7 1 0.44715762 0.43501254 0.44297294 1 +",-154.36522375 +7615,C-152605-7685-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42538000 +_cell_length_b 4.21166000 +_cell_length_c 4.21103000 +_cell_angle_alpha 89.43616000 +_cell_angle_beta 90.02415000 +_cell_angle_gamma 89.97907000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.01305940 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.28089161 1.06793497 0.40715593 1 + C C1 1 0.78043911 0.15611700 0.91032663 1 + C C2 1 0.78070442 0.21763488 0.25809724 1 + C C3 1 0.78116789 0.56511745 0.31766658 1 + C C4 1 0.28112430 0.72069264 0.34740063 1 + C C5 1 0.28034056 0.12774706 0.75505479 1 +",-154.3061565 +6525,C-41290-3170-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.60876000 +_cell_length_b 3.67720000 +_cell_length_c 4.58534000 +_cell_angle_alpha 66.36283000 +_cell_angle_beta 77.00707000 +_cell_angle_gamma 90.02636000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.06202007 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74047776 0.08084021 0.88375314 1 + C C1 1 0.55317137 0.41919681 0.20618991 1 + C C2 1 -0.25998918 0.70560995 0.88428672 1 + C C3 1 0.55275713 1.04457366 0.20577671 1 + C C4 1 0.85540610 0.51040910 0.65100945 1 + C C5 1 0.43559192 0.61637877 0.43832166 1 +",-154.08080683333333 +8114,C-189705-3285-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43686000 +_cell_length_b 4.89119000 +_cell_length_c 6.54076000 +_cell_angle_alpha 79.24320000 +_cell_angle_beta 79.23218000 +_cell_angle_gamma 60.06966000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 65.97247808 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49601433 0.45195671 0.20813641 1 + C C1 1 0.39356403 0.88778768 0.53208090 1 + C C2 1 0.20522864 0.40442453 0.88368684 1 + C C3 1 0.53033379 0.95921438 0.13267676 1 + C C4 1 0.74048704 0.53386091 0.54906103 1 + C C5 1 0.42739991 0.39485879 0.45456970 1 + C C6 1 0.18315403 0.31236888 0.11426668 1 + C C7 1 0.18370427 0.79998674 0.14357931 1 + C C8 1 0.74103169 0.04734540 0.51907684 1 + C C9 1 0.72060038 0.44079779 0.78016232 1 +",-154.28071 +19,C-40140-2962-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.27361000 +_cell_length_b 3.26402000 +_cell_length_c 3.63072000 +_cell_angle_alpha 75.56247000 +_cell_angle_beta 75.50717000 +_cell_angle_gamma 80.87850000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.18237598 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61206043 0.55510757 0.23063221 1 + C C1 1 0.88032555 0.50069949 0.84899588 1 + C C2 1 0.46480899 0.12946831 0.46753926 1 + C C3 1 0.25177966 0.91598058 0.23091072 1 + C C4 1 0.82620696 0.76873989 0.46707335 1 + C C5 1 0.19829341 1.18412736 0.84933680 1 +",-154.1957955 +5282,C-136212-1087-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48184000 +_cell_length_b 3.74033000 +_cell_length_c 5.36984000 +_cell_angle_alpha 134.23774000 +_cell_angle_beta 90.00186000 +_cell_angle_gamma 90.00063000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.71343989 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47595752 0.27790612 0.11126042 1 + C C1 1 -0.02410861 0.06933670 0.40576227 1 + C C2 1 0.47581801 0.71504713 0.81608819 1 + C C3 1 0.97573531 0.47763756 0.81537510 1 + C C4 1 0.97596104 0.50661622 0.11046482 1 + C C5 1 0.47584843 0.30661768 0.40655549 1 +",-154.15882166666668 +2861,C-172941-6659-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46129000 +_cell_length_b 3.35543000 +_cell_length_c 4.48626000 +_cell_angle_alpha 111.91502000 +_cell_angle_beta 84.66378000 +_cell_angle_gamma 104.44266000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 33.28700515 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20550672 0.33414689 0.11136919 1 + C C1 1 -0.08567327 -0.08020934 0.55605010 1 + C C2 1 0.62423229 1.06072605 0.11144325 1 + C C3 1 0.41407202 0.81401831 0.34538777 1 + C C4 1 0.12435015 0.40013963 0.78925255 1 + C C5 1 0.70559399 0.67354316 0.78940764 1 +",-154.20311833333332 +7183,C-72732-3061-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.68968000 +_cell_length_b 2.47894000 +_cell_length_c 6.27762000 +_cell_angle_alpha 78.61388000 +_cell_angle_beta 128.87234000 +_cell_angle_gamma 70.36161000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.96990993 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73556666 0.58675900 -0.11828492 1 + C C1 1 0.32662043 0.53898549 0.38585823 1 + C C2 1 0.64887236 0.41512402 0.31051236 1 + C C3 1 0.30071470 0.98636443 0.51686105 1 + C C4 1 0.38751311 0.15716779 0.08803285 1 + C C5 1 0.70981254 0.03419337 0.01262593 1 +",-154.31292066666666 +8677,C-176685-9184-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26988000 +_cell_length_b 3.62922000 +_cell_length_c 4.23507000 +_cell_angle_alpha 131.56080000 +_cell_angle_beta 84.74649000 +_cell_angle_gamma 104.48759000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.21737602 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25361964 0.03637187 0.90649838 1 + C C1 1 0.04056072 0.48595364 0.11915414 1 + C C2 1 0.61393146 0.39635977 0.26731774 1 + C C3 1 0.40229628 0.84643282 0.48027398 1 + C C4 1 -0.01512397 0.60034596 0.85195865 1 + C C5 1 0.66869746 0.28268724 0.53466070 1 +",-154.19851583333335 +5927,C-41304-5896-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.01785000 +_cell_length_b 3.32930000 +_cell_length_c 6.14407000 +_cell_angle_alpha 100.82237000 +_cell_angle_beta 81.22437000 +_cell_angle_gamma 135.36920000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.58116713 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26028811 0.55932546 0.31170148 1 + C C1 1 0.59521765 1.22510778 0.64537622 1 + C C2 1 0.37142916 0.44922235 0.08932240 1 + C C3 1 -0.07247654 -0.10749567 -0.02146138 1 + C C4 1 0.03879825 0.78210949 0.75619141 1 + C C5 1 0.70389738 0.11623810 0.42258817 1 +",-154.43269066666667 +4179,C-90821-8000-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.11664000 +_cell_length_b 3.51299000 +_cell_length_c 5.32020000 +_cell_angle_alpha 117.18451000 +_cell_angle_beta 60.27780000 +_cell_angle_gamma 101.42066000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 59.39598260 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24127326 0.78412952 0.50650340 1 + C C1 1 0.40824456 0.61726588 0.17346521 1 + C C2 1 0.74090819 0.78430077 1.00670944 1 + C C3 1 0.24091171 0.28432538 1.00673708 1 + C C4 1 -0.09179997 1.11730274 0.17343940 1 + C C5 1 0.74130826 0.28405993 0.50645915 1 + C C6 1 0.40842573 0.11734541 0.67324032 1 + C C7 1 0.90847587 0.61724458 0.67320131 1 +",-154.43512375 +6415,C-113068-6749-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48171000 +_cell_length_b 4.82746000 +_cell_length_c 6.99795000 +_cell_angle_alpha 99.32781000 +_cell_angle_beta 79.78938000 +_cell_angle_gamma 59.03460000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.48864750 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34034630 0.69002231 0.25871512 1 + C C1 1 0.32004200 0.20168210 0.27605271 1 + C C2 1 0.30116885 0.38358432 0.94989280 1 + C C3 1 0.66725187 0.63158070 0.72572852 1 + C C4 1 0.55064626 0.82588225 0.56929920 1 + C C5 1 0.92464587 0.06256574 0.34616296 1 + C C6 1 0.56195405 0.57922015 0.03687297 1 + C C7 1 0.39390237 0.40433010 0.72591933 1 + C C8 1 0.90590380 0.58092839 0.34548273 1 + C C9 1 0.57801303 1.07284663 1.01818427 1 + C C10 1 0.82302158 0.05357413 0.56948032 1 + C C11 1 0.32212121 0.86387157 -0.05130495 1 +",-154.39104583333332 +9082,C-40138-885-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.10377000 +_cell_length_b 2.42945000 +_cell_length_c 5.80368000 +_cell_angle_alpha 80.97956000 +_cell_angle_beta 93.27799000 +_cell_angle_gamma 84.13727000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.87559155 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73898957 0.39060159 0.48148158 1 + C C1 1 0.62965394 -0.05274059 0.36938017 1 + C C2 1 0.40568899 1.05726793 0.14812934 1 + C C3 1 0.29632250 0.61393381 0.03604207 1 + C C4 1 -0.03704548 0.28059307 0.70273241 1 + C C5 1 0.07232101 0.72392719 0.81481969 1 +",-154.450482 +5584,C-148242-4178-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45206000 +_cell_length_b 5.43999000 +_cell_length_c 5.44030000 +_cell_angle_alpha 83.58058000 +_cell_angle_beta 90.00120000 +_cell_angle_gamma 90.03507000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 72.11413485 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68226684 0.49785348 0.50345217 1 + C C1 1 0.68231124 0.63389827 0.24856122 1 + C C2 1 0.18155142 0.25439150 0.82095351 1 + C C3 1 0.18241196 0.70304446 0.85400180 1 + C C4 1 0.68170659 0.21794321 0.47118374 1 + C C5 1 0.18154435 0.27812676 0.09099221 1 + C C6 1 0.68252147 0.89785266 0.15090030 1 + C C7 1 0.18229933 0.51496855 0.66585752 1 + C C8 1 0.68169074 0.14828811 0.22063238 1 + C C9 1 0.18209257 0.54808352 0.11458375 1 + C C10 1 0.68153149 0.12045637 0.73511575 1 + C C11 1 0.68253770 0.86560032 0.87122997 1 +",-154.12980916666666 +7890,C-142798-9552-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45692000 +_cell_length_b 3.66319000 +_cell_length_c 6.47564000 +_cell_angle_alpha 107.00478000 +_cell_angle_beta 79.04554000 +_cell_angle_gamma 109.58558000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.23466328 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78657100 -0.23461344 0.27098501 1 + C C1 1 0.05729944 0.88067291 0.84214474 1 + C C2 1 0.84094961 0.24857660 0.64523495 1 + C C3 1 0.06395038 0.64686946 0.59479656 1 + C C4 1 0.28380702 0.27974538 0.79160050 1 + C C5 1 0.68858480 0.80764214 0.50802128 1 + C C6 1 0.33593126 0.75848453 0.16551484 1 + C C7 1 0.43480249 0.72045183 -0.07113068 1 +",-154.2870375 +3158,C-79899-8009-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.56789000 +_cell_length_b 4.82244000 +_cell_length_c 8.13017000 +_cell_angle_alpha 98.63675000 +_cell_angle_beta 71.18867000 +_cell_angle_gamma 111.24181000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 123.33067824 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33619406 0.81649961 0.60440908 1 + C C1 1 0.25936667 0.58939873 0.72156147 1 + C C2 1 0.49308635 0.18566888 0.29751737 1 + C C3 1 0.41016135 0.71280312 0.43730118 1 + C C4 1 0.79555656 0.50563269 0.84764983 1 + C C5 1 0.54910562 0.69458661 0.83709069 1 + C C6 1 0.57286199 0.18234921 0.82970823 1 + C C7 1 0.41307743 0.39701330 0.43751676 1 + C C8 1 0.61665772 0.25973132 0.11204043 1 + C C9 1 0.84877349 1.01085138 0.82727543 1 + C C10 1 0.29355583 0.08179242 0.01129746 1 + C C11 1 0.26344087 0.74724786 0.01808815 1 + C C12 1 0.87305501 0.06345411 1.02080177 1 + C C13 1 0.47958269 0.89353558 0.29846022 1 + C C14 1 0.29610195 1.09015203 0.70032049 1 + C C15 1 0.57360577 0.78046460 0.11543763 1 + C C16 1 0.81039581 0.56478696 0.04250901 1 + C C17 1 0.33877303 0.34085690 0.60563930 1 +",-154.15867111111112 +2436,C-41300-4225-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42971000 +_cell_length_b 2.42961000 +_cell_length_c 8.69908000 +_cell_angle_alpha 85.85481000 +_cell_angle_beta 99.12458000 +_cell_angle_gamma 59.99284000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.21129508 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71579144 1.05717947 0.37007215 1 + C C1 1 0.04972667 0.39075839 0.36961035 1 + C C2 1 0.85132435 0.68498572 0.70378677 1 + C C3 1 0.12115564 0.89530206 0.03880838 1 + C C4 1 0.51853860 0.35068652 0.70392875 1 + C C5 1 0.78890120 0.56164754 0.03919059 1 +",-154.45674216666666 +7120,C-92116-7433-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.70065000 +_cell_length_b 4.82230000 +_cell_length_c 4.18325000 +_cell_angle_alpha 76.69013000 +_cell_angle_beta 59.46493000 +_cell_angle_gamma 99.08673000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.13841856 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.05098205 0.55184779 0.42246703 1 + C C1 1 0.45183438 0.74217861 1.01881192 1 + C C2 1 0.66678482 0.55107655 0.80604171 1 + C C3 1 1.00738204 1.24260624 0.45958799 1 + C C4 1 0.60666330 0.05219328 0.86326103 1 + C C5 1 0.39209621 0.24342123 0.07603853 1 +",-154.12482216666666 +9187,C-148230-2113-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43881000 +_cell_length_b 6.18985000 +_cell_length_c 5.82043000 +_cell_angle_alpha 57.33670000 +_cell_angle_beta 77.87193000 +_cell_angle_gamma 78.60618000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 71.93923590 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67049018 0.30427113 -0.00495983 1 + C C1 1 0.00287915 0.24679795 0.38407833 1 + C C2 1 0.09178916 0.38013583 0.07634668 1 + C C3 1 0.45908397 0.78408178 0.93517334 1 + C C4 1 0.46322183 0.19182204 0.51708902 1 + C C5 1 0.37272737 0.06742110 0.82366201 1 + C C6 1 1.00028985 0.66123429 -0.02430931 1 + C C7 1 0.79418148 0.14897648 -0.10088843 1 +",-154.13175875 +7380,C-53838-1497-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.31069000 +_cell_length_b 3.39876000 +_cell_length_c 5.33626000 +_cell_angle_alpha 98.89240000 +_cell_angle_beta 81.62575000 +_cell_angle_gamma 87.40981000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.54968996 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.13783115 0.19233963 0.20777857 1 + C C1 1 0.02936500 0.26479657 0.94554170 1 + C C2 1 0.88985118 0.76245636 0.53417555 1 + C C3 1 0.76308554 0.06940186 0.38269690 1 + C C4 1 0.55687055 0.45124217 0.53294880 1 + C C5 1 0.47280769 0.85895743 0.21435875 1 + C C6 1 0.34106906 0.52109682 0.80753878 1 + C C7 1 -0.01712605 0.85221578 0.80766988 1 + C C8 1 0.26440405 0.56421267 0.36415315 1 + C C9 1 0.67600422 0.62635830 0.96237633 1 +",-154.30735199999998 +6866,C-72726-1363-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43865000 +_cell_length_b 4.23277000 +_cell_length_c 6.52647000 +_cell_angle_alpha 90.33628000 +_cell_angle_beta 100.77841000 +_cell_angle_gamma 89.99834000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 66.17812319 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.03805053 0.76145232 0.57726827 1 + C C1 1 0.15748271 0.15099613 0.82371071 1 + C C2 1 0.82763823 0.64889424 0.14823933 1 + C C3 1 0.15188736 0.80116180 0.80784476 1 + C C4 1 0.69917988 0.64763890 0.90026501 1 + C C5 1 0.86576916 0.31038890 0.21424942 1 + C C6 1 0.66247483 0.30869541 0.83381648 1 + C C7 1 0.48598221 0.76191501 0.47329283 1 + C C8 1 0.37460352 0.80312180 0.24215348 1 + C C9 1 0.37244456 0.15323498 0.22868341 1 +",-154.258026 +9326,C-184074-4085-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48464000 +_cell_length_b 4.77639000 +_cell_length_c 5.57879000 +_cell_angle_alpha 77.33669000 +_cell_angle_beta 63.53412000 +_cell_angle_gamma 74.85940000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.80464391 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.91744581 0.77447248 0.22228610 1 + C C1 1 0.73357015 0.90821509 0.83833815 1 + C C2 1 0.67024262 0.69144907 0.51156645 1 + C C3 1 0.41578209 0.95077832 0.13520568 1 + C C4 1 0.85394008 0.55788515 0.89596420 1 + C C5 1 0.17157823 0.51530724 0.59911149 1 + C C6 1 0.20853494 0.50426236 0.06791628 1 + C C7 1 1.13680508 0.23141933 0.27425834 1 + C C8 1 0.37868179 -0.03772638 0.66624507 1 + C C9 1 0.44948670 0.23433214 0.46058895 1 +",-154.37007599999998 +8601,C-80199-6032-61,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47155000 +_cell_length_b 4.17053000 +_cell_length_c 6.64904000 +_cell_angle_alpha 96.25159000 +_cell_angle_beta 90.10750000 +_cell_angle_gamma 91.29457000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.11053231 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51042258 0.28234241 0.64060595 1 + C C1 1 1.15257233 0.21117525 0.95112802 1 + C C2 1 0.84076169 0.76184506 0.52984823 1 + C C3 1 0.67358549 0.88754490 0.15839216 1 + C C4 1 1.01279871 0.40726698 0.54435732 1 + C C5 1 0.20564838 0.87720876 0.84567179 1 + C C6 1 0.15768614 0.41458908 0.31583749 1 + C C7 1 0.68863506 0.63878894 0.30796948 1 + C C8 1 0.17015052 0.11238730 0.16661681 1 + C C9 1 0.68746547 0.72993426 0.92942320 1 + C C10 1 0.63839392 0.37281299 0.87887735 1 + C C11 1 0.35065681 0.92006076 0.62509250 1 +",-154.16610083333333 +6324,C-28228-7733-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47773000 +_cell_length_b 2.47765000 +_cell_length_c 6.31072000 +_cell_angle_alpha 78.67938000 +_cell_angle_beta 78.66947000 +_cell_angle_gamma 59.98524000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.67210379 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39996224 0.47382515 0.74180505 1 + C C1 1 -0.04667194 1.02910220 0.07706160 1 + C C2 1 1.09507153 0.16827939 0.65881430 1 + C C3 1 0.87097367 -0.05464605 0.32822980 1 + C C4 1 0.31476284 0.39028345 0.99282330 1 + C C5 1 0.17713506 0.25070316 0.41172775 1 +",-154.52688083333334 +8613,C-157701-8688-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51238000 +_cell_length_b 4.19088000 +_cell_length_c 4.19305000 +_cell_angle_alpha 58.70282000 +_cell_angle_beta 72.25311000 +_cell_angle_gamma 72.24882000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.34210614 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22657176 0.13186599 0.51515700 1 + C C1 1 0.22658586 0.46261671 0.18427805 1 + C C2 1 0.03623939 0.80690140 0.22802851 1 + C C3 1 0.42183196 0.41868850 0.84000838 1 + C C4 1 1.03621065 0.17552367 0.85934654 1 + C C5 1 0.42186088 0.78740812 0.47115592 1 +",-154.22916383333333 +920,C-193950-5354-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48087000 +_cell_length_b 3.68887000 +_cell_length_c 4.21808000 +_cell_angle_alpha 75.23171000 +_cell_angle_beta 89.94894000 +_cell_angle_gamma 70.36868000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00475437 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.16743356 0.88067454 0.67345507 1 + C C1 1 0.70904426 0.79571502 0.17719417 1 + C C2 1 -0.09253033 0.39794551 0.10162579 1 + C C3 1 0.38857356 0.43573517 0.87954518 1 + C C4 1 0.58915720 0.03747106 0.80446580 1 + C C5 1 0.13040515 0.95259650 0.30813149 1 +",-154.3099125 +3514,C-148275-4529-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.27435000 +_cell_length_b 4.26117000 +_cell_length_c 2.53903000 +_cell_angle_alpha 89.97605000 +_cell_angle_beta 76.44215000 +_cell_angle_gamma 66.16682000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.45757058 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31817188 0.81422841 0.11822559 1 + C C1 1 0.31809949 0.13828935 0.11821712 1 + C C2 1 0.88249829 0.38027851 0.83494388 1 + C C3 1 0.56303187 0.51506749 0.99275865 1 + C C4 1 0.88253248 0.00802056 0.83502777 1 + C C5 1 0.56305238 0.19245629 -0.00710242 1 + C C6 1 0.03019452 0.43802191 0.26206930 1 + C C7 1 0.03020620 0.80246838 1.26224661 1 +",-154.10498625 +8086,C-145335-4867-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46675000 +_cell_length_b 5.68570000 +_cell_length_c 5.68682000 +_cell_angle_alpha 120.00993000 +_cell_angle_beta 90.01212000 +_cell_angle_gamma 90.00233000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 69.06622369 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81524082 0.31333868 0.44506295 1 + C C1 1 1.31502578 -0.01969133 0.51701549 1 + C C2 1 0.31519443 0.22639254 0.27173174 1 + C C3 1 -0.18469673 0.79036812 -0.07741633 1 + C C4 1 0.81538067 0.63168490 0.60440800 1 + C C5 1 0.31538208 -0.03626101 0.00964699 1 + C C6 1 0.31485650 0.71752412 0.25485712 1 + C C7 1 0.81473900 0.63089284 0.08158684 1 + C C8 1 0.31525610 0.71819869 0.51755477 1 + C C9 1 0.31484945 0.22578219 0.00897218 1 + C C10 1 -0.18525263 0.31241535 0.92217510 1 + C C11 1 0.81508011 0.15365560 0.60385074 1 +",-154.225555 +4121,C-57111-4456-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42652000 +_cell_length_b 4.15033000 +_cell_length_c 6.51113000 +_cell_angle_alpha 67.79648000 +_cell_angle_beta 79.10401000 +_cell_angle_gamma 89.91736000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 59.43887640 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17426589 0.55229992 0.57183845 1 + C C1 1 1.14714022 0.17687810 0.61412966 1 + C C2 1 0.68843741 0.72430170 0.54269547 1 + C C3 1 0.37327410 0.48058855 0.15774692 1 + C C4 1 -0.17718918 0.34030428 0.25947499 1 + C C5 1 1.02494923 0.93054321 0.85580974 1 + C C6 1 0.47414323 0.78802185 0.95647068 1 + C C7 1 0.70486619 0.09901380 0.50124919 1 +",-154.257105 +4137,C-47650-9988-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48742000 +_cell_length_b 5.74900000 +_cell_length_c 6.86493000 +_cell_angle_alpha 96.64966000 +_cell_angle_beta 71.67372000 +_cell_angle_gamma 90.47471000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 92.52258090 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48391697 0.68985463 1.18201377 1 + C C1 1 0.53354285 -0.09053181 0.60465235 1 + C C2 1 0.19009098 0.34001317 0.05820036 1 + C C3 1 1.08491590 1.05454692 0.55605907 1 + C C4 1 0.29794599 0.64188978 0.85582268 1 + C C5 1 0.62081494 0.63134717 0.50582425 1 + C C6 1 0.47806636 0.46057569 0.68057194 1 + C C7 1 0.72185524 -0.00776792 0.95083533 1 + C C8 1 0.77840291 0.24569905 0.93808832 1 + C C9 1 0.10785405 0.59131696 0.06278478 1 + C C10 1 0.48766742 0.93986416 0.17186634 1 + C C11 1 0.23082192 0.57426354 0.37693676 1 + C C12 1 0.26405646 0.10972015 0.33613560 1 + C C13 1 0.18759957 0.32482170 0.27898454 1 + C C14 1 -0.03498737 0.29953414 0.70281804 1 + C C15 1 0.32032501 0.88592148 0.83561908 1 +",-154.11877 +1593,C-73639-7493-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44894000 +_cell_length_b 6.82897000 +_cell_length_c 8.86916000 +_cell_angle_alpha 54.60194000 +_cell_angle_beta 73.88827000 +_cell_angle_gamma 79.62090000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 116.12251757 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40258282 0.71785639 0.54982946 1 + C C1 1 0.44529588 0.90251183 -0.08129406 1 + C C2 1 0.02060142 0.27746141 1.15819648 1 + C C3 1 0.36180875 -0.00237878 0.45603256 1 + C C4 1 0.60152616 0.00264760 0.71432723 1 + C C5 1 0.87350455 0.86337257 1.01023006 1 + C C6 1 0.91269221 0.11157711 0.34816989 1 + C C7 1 -0.28330473 0.77659669 0.20440455 1 + C C8 1 1.03275051 0.37895685 0.59068967 1 + C C9 1 0.14531599 0.73777807 0.29572992 1 + C C10 1 0.55674844 0.26393219 0.62498788 1 + C C11 1 1.19162510 -0.07337926 0.66291782 1 + C C12 1 0.23471889 0.64693308 0.75658942 1 + C C13 1 0.68578798 0.53223506 0.86402878 1 + C C14 1 0.58114854 0.36450964 1.05370965 1 + C C15 1 0.99135909 0.64069954 0.49944149 1 +",-154.26708125 +4303,C-9606-4988-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48510000 +_cell_length_b 4.68190000 +_cell_length_c 4.08612000 +_cell_angle_alpha 96.67274000 +_cell_angle_beta 90.00954000 +_cell_angle_gamma 74.58770000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.49838543 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70497607 0.67569455 0.66239279 1 + C C1 1 0.76243594 0.56048001 0.30657129 1 + C C2 1 0.43517698 0.21721437 0.60025270 1 + C C3 1 0.21881876 0.64621229 0.13585971 1 + C C4 1 0.04776248 0.98714833 0.06855076 1 + C C5 1 0.54683443 0.98924077 0.84181319 1 + C C6 1 0.27809633 0.53072619 0.78025530 1 + C C7 1 -0.06602379 0.21960209 0.37439306 1 +",-154.37097375 +628,C-73615-2489-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48435000 +_cell_length_b 3.82321000 +_cell_length_c 5.78594000 +_cell_angle_alpha 89.99396000 +_cell_angle_beta 115.49084000 +_cell_angle_gamma 71.04181000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.28092443 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55221701 0.72122266 0.56667251 1 + C C1 1 0.27082327 0.49852019 0.67312747 1 + C C2 1 0.59758546 0.74085166 1.12205930 1 + C C3 1 0.61052056 0.39149890 0.95949873 1 + C C4 1 0.28297278 0.14905787 0.51059260 1 + C C5 1 0.30947218 0.64666517 0.28710595 1 + C C6 1 0.32767520 0.16933995 1.06576217 1 + C C7 1 0.57013414 0.24313981 0.34537376 1 +",-154.2202075 +7723,C-101135-8572-66,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47972000 +_cell_length_b 6.13672000 +_cell_length_c 8.44476000 +_cell_angle_alpha 68.02675000 +_cell_angle_beta 76.56602000 +_cell_angle_gamma 68.81960000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 110.41826681 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49186954 0.89755637 0.27417277 1 + C C1 1 0.47253365 0.46824585 0.90646429 1 + C C2 1 1.10448297 0.33009509 0.86840924 1 + C C3 1 -0.15864634 0.88963197 -0.04052298 1 + C C4 1 0.28173116 -0.02941383 0.43691184 1 + C C5 1 0.75678946 -0.09194712 0.53727026 1 + C C6 1 0.16311195 0.76752063 0.80840916 1 + C C7 1 0.78386189 0.38839379 0.59453950 1 + C C8 1 0.86294222 0.64134536 0.10249269 1 + C C9 1 0.86502297 0.43804960 0.40868791 1 + C C10 1 1.18633346 1.03998234 0.98152709 1 + C C11 1 0.48536858 0.49611023 0.07926643 1 + C C12 1 0.24656810 0.36219341 0.67989453 1 + C C13 1 0.69101527 0.82823894 0.70705283 1 + C C14 1 0.10898257 0.24098717 0.33252385 1 + C C15 1 0.67434894 0.26190139 0.21920723 1 + C C16 1 0.71187477 0.64749217 0.28106275 1 + C C17 1 0.96804534 0.02615105 0.17434783 1 +",-154.12216999999998 +1309,C-90863-258-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42774000 +_cell_length_b 6.02811000 +_cell_length_c 5.71094000 +_cell_angle_alpha 41.66378000 +_cell_angle_beta 77.54088000 +_cell_angle_gamma 78.27273000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 54.13650390 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.11932294 0.12278403 0.53016378 1 + C C1 1 0.79087346 0.36155822 -0.05197170 1 + C C2 1 0.09406080 0.49125209 0.21186458 1 + C C3 1 0.33476393 0.20231631 1.01961690 1 + C C4 1 0.96008870 0.71721553 0.25227000 1 + C C5 1 0.63309089 0.95519870 0.66819597 1 + C C6 1 0.65751990 0.58758403 -0.01182773 1 + C C7 1 0.41656527 -0.12337230 0.18003801 1 +",-154.1752975 +4258,C-189742-1338-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48531000 +_cell_length_b 5.69768000 +_cell_length_c 5.12733000 +_cell_angle_alpha 110.85860000 +_cell_angle_beta 89.95598000 +_cell_angle_gamma 115.88437000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.99855906 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17533187 0.90272520 0.29179732 1 + C C1 1 0.39752591 0.62681237 0.83672004 1 + C C2 1 0.66735710 0.89501125 0.10467458 1 + C C3 1 0.08396088 0.31298460 0.41900213 1 + C C4 1 0.48559847 0.21503294 0.51649503 1 + C C5 1 0.93199947 0.65961480 0.37845247 1 + C C6 1 0.39430837 0.62281851 0.52983133 1 + C C7 1 0.62552927 0.35402482 0.07240223 1 + C C8 1 0.71137542 0.44034563 0.82911168 1 + C C9 1 0.97377363 0.20259129 0.10886089 1 +",-154.144838 +6731,C-57142-7457-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.10889000 +_cell_length_b 5.17100000 +_cell_length_c 3.32472000 +_cell_angle_alpha 82.50147000 +_cell_angle_beta 102.87024000 +_cell_angle_gamma 120.96663000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 59.03953890 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35102698 0.75915433 0.95062886 1 + C C1 1 1.03548733 0.44914788 -0.05391298 1 + C C2 1 0.72002159 0.89514375 0.18263666 1 + C C3 1 -0.15142617 0.73388722 0.47230366 1 + C C4 1 0.03464527 0.20547281 0.18691558 1 + C C5 1 0.35300250 0.21091923 0.49847197 1 + C C6 1 0.71858267 0.44374350 0.63295855 1 + C C7 1 0.22336583 -0.07975692 0.65765038 1 +",-154.2021475 +7478,C-76016-983-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.39843000 +_cell_length_b 3.25864000 +_cell_length_c 4.66550000 +_cell_angle_alpha 110.10791000 +_cell_angle_beta 89.99733000 +_cell_angle_gamma 89.99867000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.51769305 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.14203754 0.77966729 0.13003882 1 + C C1 1 0.47160286 0.13384333 0.14174482 1 + C C2 1 0.47163027 0.14042911 0.79766333 1 + C C3 1 0.14229801 0.49321718 0.80892075 1 + C C4 1 0.85539484 0.14063704 0.29768018 1 + C C5 1 0.18477356 0.49343287 0.30890260 1 + C C6 1 0.85548077 1.13371265 0.64177340 1 + C C7 1 0.18506455 0.77946013 0.63004399 1 +",-154.139915 +2299,C-92111-7590-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43191000 +_cell_length_b 3.95964000 +_cell_length_c 4.68163000 +_cell_angle_alpha 84.29499000 +_cell_angle_beta 105.55702000 +_cell_angle_gamma 89.69127000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.19081461 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.66501838 0.61608245 0.65047685 1 + C C1 1 -0.00081823 0.28066296 0.31842763 1 + C C2 1 0.88562191 0.06288927 0.09376722 1 + C C3 1 0.33125604 0.95011456 0.98326574 1 + C C4 1 0.21952625 -0.27196715 0.76135253 1 + C C5 1 0.55366856 0.39260082 0.42941222 1 +",-154.4616835 +4540,C-130516-3871-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.54904000 +_cell_length_b 2.43780000 +_cell_length_c 6.91334000 +_cell_angle_alpha 70.12394000 +_cell_angle_beta 99.99125000 +_cell_angle_gamma 87.66755000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.55689206 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44418671 0.21429083 0.02652462 1 + C C1 1 0.60910316 0.38812590 0.35609022 1 + C C2 1 0.55516410 -0.00521258 0.24825649 1 + C C3 1 0.39193340 0.82050902 -0.08114765 1 + C C4 1 0.72436229 0.15831355 0.58550564 1 + C C5 1 0.27782754 0.05119677 0.68949678 1 +",-154.07366316666665 +1130,C-107758-6639-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.69562000 +_cell_length_b 4.68937000 +_cell_length_c 4.52646000 +_cell_angle_alpha 85.34958000 +_cell_angle_beta 105.09404000 +_cell_angle_gamma 74.25352000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.45696549 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.02722316 0.16550604 0.49120185 1 + C C1 1 0.36903525 0.88641559 -0.02584846 1 + C C2 1 0.77342796 0.31176647 0.16784345 1 + C C3 1 -0.05295175 0.64820229 0.52071290 1 + C C4 1 0.67318671 0.64497869 0.20137278 1 + C C5 1 0.26815657 0.21961436 1.00775917 1 + C C6 1 0.09709586 0.88182908 0.65451534 1 + C C7 1 1.07107625 0.36411878 0.68383337 1 +",-154.07555 +6457,C-142757-9743-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.42055000 +_cell_length_b 4.80269000 +_cell_length_c 3.42617000 +_cell_angle_alpha 108.68859000 +_cell_angle_beta 91.03819000 +_cell_angle_gamma 108.64322000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.06153228 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75531510 0.08635819 -0.02573751 1 + C C1 1 0.93462656 0.73135970 0.50538632 1 + C C2 1 0.61058911 0.73133307 0.82935611 1 + C C3 1 0.25518850 0.58627932 0.47434558 1 + C C4 1 0.11072072 0.23127584 0.32924996 1 + C C5 1 0.08023758 0.08638590 0.64940937 1 + C C6 1 0.43475165 0.23143149 1.00528631 1 + C C7 1 0.58012328 0.58644738 0.14951486 1 +",-154.1128075 +761,C-172943-9308-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48766000 +_cell_length_b 2.48728000 +_cell_length_c 6.09128000 +_cell_angle_alpha 89.99021000 +_cell_angle_beta 89.99485000 +_cell_angle_gamma 60.00163000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.64089230 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.04441202 0.85158008 0.52156834 1 + C C1 1 0.71107869 0.51824674 0.18823501 1 + C C2 1 0.37791585 0.18489986 0.60510459 1 + C C3 1 0.71124918 0.51823319 -0.06156207 1 + C C4 1 0.37774535 0.18491341 0.85490167 1 + C C5 1 0.04458251 -0.14843348 0.27177126 1 +",-154.54631716666668 +3324,C-41276-8743-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47765000 +_cell_length_b 2.47837000 +_cell_length_c 6.31089000 +_cell_angle_alpha 89.99184000 +_cell_angle_beta 101.33657000 +_cell_angle_gamma 120.03429000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.67318658 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36019530 -0.04283104 -0.10004019 1 + C C1 1 -0.08688229 0.73311473 0.23123300 1 + C C2 1 0.30210940 0.42842927 0.31459767 1 + C C3 1 0.19258111 0.87550586 0.64900020 1 + C C4 1 0.46998569 0.51421288 0.56546515 1 + C C5 1 0.74904029 0.65075850 0.98360087 1 +",-154.525705 +3461,C-130518-7047-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44630000 +_cell_length_b 4.56651000 +_cell_length_c 6.24455000 +_cell_angle_alpha 87.90663000 +_cell_angle_beta 78.64242000 +_cell_angle_gamma 105.53154000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 65.59983329 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85320832 0.43595275 0.64919470 1 + C C1 1 0.04482669 1.01558042 0.83828387 1 + C C2 1 0.43115426 0.16572700 0.22542704 1 + C C3 1 0.63633569 0.68703670 0.33482953 1 + C C4 1 0.63870718 0.48476742 0.12295499 1 + C C5 1 0.24699270 0.34896375 0.77213108 1 + C C6 1 1.03202922 0.60013007 0.45681484 1 + C C7 1 0.24204422 0.55049020 0.98254132 1 + C C8 1 0.45376927 0.86967338 0.88037564 1 + C C9 1 0.83937685 0.02059561 0.26955598 1 +",-154.231707 +5724,C-106857-1903-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47364000 +_cell_length_b 4.80276000 +_cell_length_c 4.80293000 +_cell_angle_alpha 52.93145000 +_cell_angle_beta 75.07918000 +_cell_angle_gamma 75.07178000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.60431773 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24857053 0.65477766 0.26177949 1 + C C1 1 1.18628304 0.05117341 0.99120502 1 + C C2 1 -0.25142947 0.15477766 0.76177949 1 + C C3 1 0.99865461 0.23814561 0.17840875 1 + C C4 1 0.68628304 0.55117341 0.49120502 1 + C C5 1 0.49865461 0.73814561 0.67840875 1 + C C6 1 0.43619896 0.46780546 0.07457576 1 + C C7 1 -0.06380104 0.96780546 0.57457576 1 +",-154.519375 +9771,C-170902-8935-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43107000 +_cell_length_b 4.20474000 +_cell_length_c 6.14843000 +_cell_angle_alpha 65.73367000 +_cell_angle_beta 87.95762000 +_cell_angle_gamma 89.93635000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.25358125 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.72265117 0.63818159 0.61499503 1 + C C1 1 0.80351829 0.63099708 0.11566052 1 + C C2 1 0.80344638 -0.03700508 0.11698405 1 + C C3 1 0.22257926 0.47017943 0.61631856 1 + C C4 1 0.22265117 0.13818159 0.61499503 1 + C C5 1 0.30344638 0.46299492 0.11698405 1 + C C6 1 0.72257926 -0.02982057 0.61631856 1 + C C7 1 0.30351829 1.13099708 0.11566052 1 +",-154.4546375 +8998,C-9632-1856-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48447000 +_cell_length_b 4.08577000 +_cell_length_c 4.67890000 +_cell_angle_alpha 96.66507000 +_cell_angle_beta 105.39543000 +_cell_angle_gamma 90.00701000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.45787711 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.05715621 1.13191964 0.95644082 1 + C C1 1 0.90045541 -0.04821143 0.64250126 1 + C C2 1 0.84432582 0.59586056 0.52665737 1 + C C3 1 0.32866777 0.07061214 0.49811596 1 + C C4 1 0.55614191 0.35878289 0.95398573 1 + C C5 1 0.67485061 0.66498103 0.18628093 1 + C C6 1 0.38632698 0.42604087 0.61243862 1 + C C7 1 0.17367170 0.88991730 1.18424782 1 +",-154.36568875 +9215,C-96696-5300-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48763000 +_cell_length_b 3.51630000 +_cell_length_c 4.30545000 +_cell_angle_alpha 65.90522000 +_cell_angle_beta 73.17821000 +_cell_angle_gamma 90.00482000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.60578828 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59014665 0.73445188 0.02253553 1 + C C1 1 0.25681332 0.40111855 0.68920220 1 + C C2 1 0.75677895 0.65062812 0.68944410 1 + C C3 1 0.42344561 0.31729479 0.35611077 1 + C C4 1 1.09011228 -0.01603855 0.02277743 1 + C C5 1 -0.07652001 0.06778521 0.35586887 1 +",-154.54412833333333 +7942,C-76008-2415-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48570000 +_cell_length_b 5.30056000 +_cell_length_c 4.06393000 +_cell_angle_alpha 104.08461000 +_cell_angle_beta 90.06435000 +_cell_angle_gamma 117.76133000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.54647957 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.32784888 0.86875441 0.74058651 1 + C C1 1 0.10393090 0.64468426 0.94261198 1 + C C2 1 0.59917012 0.63969564 0.16820659 1 + C C3 1 0.79445420 0.33682958 0.71091702 1 + C C4 1 0.63521409 0.17703469 0.97483569 1 + C C5 1 0.24989007 0.29228271 0.17632776 1 + C C6 1 0.18056029 0.22261859 0.50952903 1 + C C7 1 -0.16680704 0.87420313 0.51644272 1 +",-154.3606025 +4831,C-176683-1873-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.22181000 +_cell_length_b 3.64291000 +_cell_length_c 4.26956000 +_cell_angle_alpha 63.08212000 +_cell_angle_beta 101.27342000 +_cell_angle_gamma 91.90540000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.73195628 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.06869359 0.81920620 0.73848980 1 + C C1 1 0.76301247 0.47364785 0.43064485 1 + C C2 1 0.26108975 0.41330224 0.93141620 1 + C C3 1 0.57099971 0.26016847 0.23720944 1 + C C4 1 0.76335463 0.85424975 0.43006197 1 + C C5 1 0.06900275 0.19965669 0.73812775 1 +",-154.14322983333332 +1161,C-113050-8539-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.70239000 +_cell_length_b 4.45988000 +_cell_length_c 4.28218000 +_cell_angle_alpha 68.71119000 +_cell_angle_beta 97.12985000 +_cell_angle_gamma 61.19894000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 53.72212476 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71029116 0.76744424 0.34210087 1 + C C1 1 0.57277062 0.48910029 0.42072270 1 + C C2 1 0.17425980 0.78917948 0.75992840 1 + C C3 1 0.36280344 0.14383768 1.17678480 1 + C C4 1 0.11935894 0.75734957 0.42312640 1 + C C5 1 0.90037765 0.12143447 0.75896323 1 + C C6 1 0.95456092 0.15308599 0.09582301 1 + C C7 1 0.50125019 0.42160638 0.09812389 1 +",-154.08737625 +7343,C-172947-5402-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.68983000 +_cell_length_b 2.48186000 +_cell_length_c 4.84698000 +_cell_angle_alpha 104.85416000 +_cell_angle_beta 68.40515000 +_cell_angle_gamma 70.34760000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01382387 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.17164763 1.18945765 1.12059552 1 + C C1 1 0.48544241 0.21166563 0.82325019 1 + C C2 1 0.30172985 0.91443664 0.04550887 1 + C C3 1 0.95895572 0.93756725 0.74788525 1 + C C4 1 0.24693765 0.22758925 0.61677700 1 + C C5 1 0.54067480 0.89808898 0.25166737 1 +",-154.31155049999998 +7759,C-40128-4097-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42575000 +_cell_length_b 4.21814000 +_cell_length_c 5.96349000 +_cell_angle_alpha 135.02559000 +_cell_angle_beta 90.13220000 +_cell_angle_gamma 89.92705000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.12779553 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.14272237 -0.16961235 1.05356395 1 + C C1 1 0.14250021 1.23797725 0.40156463 1 + C C2 1 0.64256748 0.64591399 0.89775046 1 + C C3 1 0.14280433 0.64615408 0.46198591 1 + C C4 1 0.64306536 0.23794764 0.54983439 1 + C C5 1 0.64287225 0.83006838 0.48981535 1 +",-154.31029883333335 +7997,C-41318-6901-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.22849000 +_cell_length_b 2.46910000 +_cell_length_c 5.19132000 +_cell_angle_alpha 89.99833000 +_cell_angle_beta 89.86603000 +_cell_angle_gamma 112.45388000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 38.24498590 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09033785 0.92954200 0.38902067 1 + C C1 1 0.08837034 0.42837763 0.98031153 1 + C C2 1 0.45043593 0.60993360 0.76111129 1 + C C3 1 0.72710585 0.24755133 0.76126689 1 + C C4 1 0.08857406 0.92848358 0.13302520 1 + C C5 1 0.09032407 0.42953876 0.54171382 1 +",-154.25794249999998 +2789,C-34606-3915-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.79072000 +_cell_length_b 2.98210000 +_cell_length_c 4.41410000 +_cell_angle_alpha 112.87889000 +_cell_angle_beta 95.49291000 +_cell_angle_gamma 73.17960000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 55.60467639 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17189648 0.54670894 0.72456840 1 + C C1 1 0.94541245 0.63771483 0.22394965 1 + C C2 1 0.94834664 0.50677736 0.87308368 1 + C C3 1 0.68846360 0.39466782 0.71136709 1 + C C4 1 0.43331624 1.03424194 0.21127684 1 + C C5 1 0.68732792 0.01898596 0.38716851 1 + C C6 1 0.17499500 0.41675554 0.37371153 1 + C C7 1 0.43251518 0.65534051 -0.11239940 1 +",-154.11262625 +8997,C-113050-8539-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48431000 +_cell_length_b 4.08914000 +_cell_length_c 4.67476000 +_cell_angle_alpha 96.68910000 +_cell_angle_beta 74.58322000 +_cell_angle_gamma 89.99211000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.44502502 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19751526 0.88758949 0.46998003 1 + C C1 1 0.92758954 0.82612695 0.01115291 1 + C C2 1 0.58118614 0.42033117 0.69845478 1 + C C3 1 0.86817252 0.18164245 0.12610802 1 + C C4 1 0.69827590 0.11420125 0.46800213 1 + C C5 1 0.35569512 0.70810342 0.15508755 1 + C C6 1 0.41009461 0.35237401 0.04021685 1 + C C7 1 0.08269361 0.64513657 0.69624463 1 +",-154.3652125 +1652,C-80168-1847-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46826000 +_cell_length_b 4.26004000 +_cell_length_c 6.53308000 +_cell_angle_alpha 103.03863000 +_cell_angle_beta 79.13240000 +_cell_angle_gamma 89.99909000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 65.65824527 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.13704126 0.66273099 0.99573366 1 + C C1 1 0.27439812 0.01264932 0.75572111 1 + C C2 1 0.85877429 0.52032465 0.75520080 1 + C C3 1 0.45961102 0.19993777 0.10495703 1 + C C4 1 0.06084028 0.70840811 0.34593083 1 + C C5 1 0.82650256 0.15701963 0.67622212 1 + C C6 1 0.50811032 0.57369518 0.43124754 1 + C C7 1 0.30694705 0.56554727 0.10516525 1 + C C8 1 0.38927458 0.65482009 0.66956624 1 + C C9 1 0.47708565 0.21658826 0.34517866 1 + C C10 1 1.01516372 0.02833814 -0.00451524 1 + C C11 1 0.95179526 0.07127819 0.42397391 1 +",-154.29989 +360,C-13937-9715-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42434000 +_cell_length_b 4.84717000 +_cell_length_c 4.20094000 +_cell_angle_alpha 92.06587000 +_cell_angle_beta 89.99214000 +_cell_angle_gamma 120.05028000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.69363294 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.13693467 0.91040830 0.96844388 1 + C C1 1 0.72843611 0.50464088 0.37479397 1 + C C2 1 0.72866032 0.00378284 0.46790532 1 + C C3 1 0.67007981 -0.05734357 0.81425166 1 + C C4 1 0.07633607 0.85125064 0.31506013 1 + C C5 1 0.07408251 0.35062400 0.40896413 1 +",-154.28811199999998 +2369,C-13691-2934-59,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49423000 +_cell_length_b 3.42074000 +_cell_length_c 7.20663000 +_cell_angle_alpha 61.77737000 +_cell_angle_beta 80.00348000 +_cell_angle_gamma 68.59959000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.44247600 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71738232 0.98260078 0.49990234 1 + C C1 1 -0.09537824 0.21046122 0.89432165 1 + C C2 1 0.12909692 0.81805414 0.83944305 1 + C C3 1 0.90704927 0.76328727 0.33916756 1 + C C4 1 0.31980087 0.04271501 0.23368803 1 + C C5 1 0.31736642 0.27868084 0.99980927 1 + C C6 1 0.13099447 0.26122209 0.39453425 1 + C C7 1 0.71623497 0.74986634 0.73375625 1 +",-154.08711125 +2374,C-170888-2365-60,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47589000 +_cell_length_b 4.18359000 +_cell_length_c 4.79151000 +_cell_angle_alpha 64.12831000 +_cell_angle_beta 89.99780000 +_cell_angle_gamma 89.99359000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.65664105 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.16945188 1.11502925 0.42375414 1 + C C1 1 0.66956938 0.50139151 0.91155273 1 + C C2 1 0.66938326 0.69200175 0.26946797 1 + C C3 1 1.16921562 0.07837716 0.75763222 1 + C C4 1 0.66923696 0.87156279 0.91221925 1 + C C5 1 0.16939009 0.74432278 0.42469446 1 + C C6 1 0.66944330 0.32221695 0.26861324 1 + C C7 1 0.16946381 0.44801252 0.75785639 1 +",-154.40108125 +5289,C-134219-5441-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51614000 +_cell_length_b 5.05449000 +_cell_length_c 3.94114000 +_cell_angle_alpha 88.23298000 +_cell_angle_beta 99.88726000 +_cell_angle_gamma 110.90966000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.10111524 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02899531 0.32799068 0.05304093 1 + C C1 1 -0.07370495 0.04394216 0.23778952 1 + C C2 1 0.90370131 0.54113083 0.52322864 1 + C C3 1 0.24888430 0.80120617 0.72675297 1 + C C4 1 0.81134137 0.29887723 0.68265457 1 + C C5 1 0.78801726 0.79612518 0.96799113 1 + C C6 1 0.68555760 0.51220748 0.15349898 1 + C C7 1 0.46549140 0.03882786 0.47884216 1 +",-154.128595 +1174,C-13913-1160-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50922000 +_cell_length_b 5.57203000 +_cell_length_c 4.67509000 +_cell_angle_alpha 84.38590000 +_cell_angle_beta 90.01136000 +_cell_angle_gamma 63.24013000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.01208588 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18504010 0.20923287 0.12099710 1 + C C1 1 0.64280380 0.25102250 0.93977860 1 + C C2 1 0.44287176 0.95295405 0.61165610 1 + C C3 1 0.78038424 0.11522513 0.66434526 1 + C C4 1 0.36232111 0.53279180 0.76879393 1 + C C5 1 0.70132576 0.69466789 0.82071542 1 + C C6 1 0.45893923 0.93518431 0.28911551 1 + C C7 1 -0.04392146 0.43895371 0.31182990 1 + C C8 1 0.49785044 0.39670976 0.49291055 1 + C C9 1 0.68204951 0.71411546 0.14388074 1 +",-154.239245 +9501,C-90800-1393-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42864000 +_cell_length_b 5.20533000 +_cell_length_c 5.86008000 +_cell_angle_alpha 53.70889000 +_cell_angle_beta 89.59277000 +_cell_angle_gamma 89.77441000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 59.71038204 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31745092 0.46883754 0.25536368 1 + C C1 1 -0.18263389 0.96899277 0.00543964 1 + C C2 1 0.81762700 0.96899234 0.50537454 1 + C C3 1 0.81751551 0.63529091 0.17222465 1 + C C4 1 0.81770952 0.63528035 0.67216778 1 + C C5 1 0.31759562 0.46884615 0.75530038 1 + C C6 1 0.31738803 0.13544101 0.92191718 1 + C C7 1 0.31761068 0.13545495 0.42189305 1 +",-154.41119875 +2851,C-113056-5626-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.28993000 +_cell_length_b 3.28464000 +_cell_length_c 4.79903000 +_cell_angle_alpha 107.28650000 +_cell_angle_beta 73.06255000 +_cell_angle_gamma 81.88903000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.87424019 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19003500 0.37155179 0.23302653 1 + C C1 1 0.82964070 0.23221821 0.73298358 1 + C C2 1 0.82960727 0.73206884 0.23300640 1 + C C3 1 0.46827594 0.05173665 0.91352117 1 + C C4 1 0.82939925 0.69173052 0.91355703 1 + C C5 1 0.19003406 0.87168041 0.73302853 1 + C C6 1 0.46826499 0.55156496 0.41355818 1 + C C7 1 0.82943739 1.19154632 0.41353998 1 +",-154.33352875 +2086,C-142767-8046-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43026000 +_cell_length_b 4.67909000 +_cell_length_c 8.72607000 +_cell_angle_alpha 111.68069000 +_cell_angle_beta 96.77727000 +_cell_angle_gamma 105.94672000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 85.94243434 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48650711 0.24898228 0.96337757 1 + C C1 1 0.15328013 0.24898310 0.29668668 1 + C C2 1 0.54277066 0.08281117 0.24015324 1 + C C3 1 0.82021670 0.24906501 0.62992292 1 + C C4 1 -0.29055862 0.58251982 0.07430328 1 + C C5 1 1.20973797 1.08289801 0.57337353 1 + C C6 1 0.37643461 0.58257513 0.40756634 1 + C C7 1 -0.12393315 0.08284114 0.90680616 1 + C C8 1 0.65321873 0.74914656 0.79619092 1 + C C9 1 0.04307847 0.58261407 0.74085731 1 + C C10 1 0.31959806 0.74906259 0.12961792 1 + C C11 1 0.98663863 0.74914971 0.46285435 1 +",-154.44205916666667 +9600,C-152581-906-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46018000 +_cell_length_b 4.15719000 +_cell_length_c 6.11189000 +_cell_angle_alpha 81.18022000 +_cell_angle_beta 65.72296000 +_cell_angle_gamma 87.65907000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.29030838 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.05607971 0.95643618 0.78161504 1 + C C1 1 0.00346085 0.30259906 0.65602588 1 + C C2 1 0.79882090 -0.01962683 0.41368788 1 + C C3 1 0.18294476 0.82546200 0.17826628 1 + C C4 1 0.39523710 0.45571948 0.74621039 1 + C C5 1 0.81528602 -0.02330076 0.04330334 1 + C C6 1 0.34137823 0.45442544 0.16425238 1 + C C7 1 0.53322581 0.81229180 0.67980069 1 + C C8 1 0.25040367 0.21429677 0.40352965 1 + C C9 1 0.98540105 0.35472037 0.02716839 1 +",-154.113198 +8873,C-130505-1819-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43110000 +_cell_length_b 3.60567000 +_cell_length_c 5.86398000 +_cell_angle_alpha 98.47408000 +_cell_angle_beta 83.74924000 +_cell_angle_gamma 120.76725000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.65128538 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.18758370 0.07888274 0.12302577 1 + C C1 1 0.52088013 0.74551085 0.78970600 1 + C C2 1 0.07484189 0.85594247 0.90199294 1 + C C3 1 -0.25848533 0.18927979 0.23532365 1 + C C4 1 0.85420734 0.41217353 0.45637529 1 + C C5 1 0.40813832 0.52257058 0.56867317 1 +",-154.45865733333332 +5220,C-126157-7089-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.07756000 +_cell_length_b 2.42983000 +_cell_length_c 5.88374000 +_cell_angle_alpha 101.29663000 +_cell_angle_beta 85.53736000 +_cell_angle_gamma 88.71635000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.98317963 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68499886 0.30882763 0.03676049 1 + C C1 1 0.24094614 0.53188441 0.48187468 1 + C C2 1 0.57433979 0.86521454 0.14855783 1 + C C3 1 0.35153845 -0.02452063 0.37005087 1 + C C4 1 0.90772705 0.19856592 0.81525733 1 + C C5 1 0.01830580 0.64215723 0.70342690 1 +",-154.46006916666667 +8390,C-76028-1827-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47570000 +_cell_length_b 4.79262000 +_cell_length_c 4.18403000 +_cell_angle_alpha 64.10911000 +_cell_angle_beta 90.00130000 +_cell_angle_gamma 90.00095000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.66099443 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.05761641 0.71790152 0.31542142 1 + C C1 1 0.05770608 0.05167894 0.27855238 1 + C C2 1 0.05789174 0.05174445 0.64830479 1 + C C3 1 1.05771595 0.71837579 0.94516870 1 + C C4 1 0.55763467 0.56282809 0.52269423 1 + C C5 1 0.55769349 0.20614934 1.07175525 1 + C C6 1 0.55791290 0.20602894 0.70130324 1 + C C7 1 0.55762396 0.56321783 0.89271339 1 +",-154.406525 +6440,C-170900-9651-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48368000 +_cell_length_b 5.01010000 +_cell_length_c 4.05185000 +_cell_angle_alpha 113.92391000 +_cell_angle_beta 101.02240000 +_cell_angle_gamma 85.48819000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.23713347 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31588687 0.58839929 0.05501399 1 + C C1 1 0.45121849 0.30453668 0.10268862 1 + C C2 1 -0.04811476 1.11277206 1.00714117 1 + C C3 1 0.76416398 0.58839698 0.82421070 1 + C C4 1 1.13016271 0.11262194 0.39637105 1 + C C5 1 0.62952002 0.30437313 0.49195867 1 + C C6 1 0.26504506 0.82878849 0.44403147 1 + C C7 1 0.81669803 0.82880992 0.67492522 1 +",-154.06855125 +6665,C-73663-9884-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53754000 +_cell_length_b 4.26006000 +_cell_length_c 5.28454000 +_cell_angle_alpha 113.76439000 +_cell_angle_beta 103.98540000 +_cell_angle_gamma 90.03727000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.42266009 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71124551 0.84930900 0.81205947 1 + C C1 1 0.44649096 0.23934769 0.27958391 1 + C C2 1 0.44655200 0.56208449 0.27964261 1 + C C3 1 0.71150271 0.48476927 0.81204537 1 + C C4 1 0.56721726 0.18530508 0.52465537 1 + C C5 1 0.28710766 0.05491207 -0.04013633 1 + C C6 1 0.28723226 0.42728662 0.95994642 1 + C C7 1 0.56725834 0.86126407 0.52469908 1 +",-154.10348 +9682,C-34663-3579-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43189000 +_cell_length_b 5.41439000 +_cell_length_c 8.46414000 +_cell_angle_alpha 131.22217000 +_cell_angle_beta 98.12290000 +_cell_angle_gamma 90.02413000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 82.32917417 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.91056925 0.29468257 0.60504780 1 + C C1 1 0.60448376 0.41763170 0.98642638 1 + C C2 1 0.35921835 0.16012827 0.50128468 1 + C C3 1 0.53394472 0.04278601 0.83796185 1 + C C4 1 0.02418331 0.62185621 0.82600188 1 + C C5 1 0.69989199 0.96988364 0.18763570 1 + C C6 1 0.72103987 0.28700537 0.24088635 1 + C C7 1 0.02309201 -0.10603275 0.81535911 1 + C C8 1 0.21818380 0.40345370 0.23406619 1 + C C9 1 0.23857087 0.91624005 0.26585545 1 + C C10 1 0.17510406 0.54468929 0.13291452 1 + C C11 1 0.58162502 0.65521135 0.94388758 1 +",-154.20364833333335 +7782,C-57165-511-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.31283000 +_cell_length_b 3.29240000 +_cell_length_c 5.22330000 +_cell_angle_alpha 64.40042000 +_cell_angle_beta 94.95949000 +_cell_angle_gamma 79.74066000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.69285753 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81927865 0.33045707 0.29782840 1 + C C1 1 0.04168256 0.40384373 0.75670604 1 + C C2 1 0.27415708 0.03357362 0.01264252 1 + C C3 1 0.71594392 0.73099543 0.75696976 1 + C C4 1 0.49821923 1.10818430 0.47144194 1 + C C5 1 0.18179911 0.96701543 0.29764619 1 + C C6 1 0.59993114 0.70659920 1.01255182 1 + C C7 1 0.13551421 0.47169512 0.47158923 1 +",-154.22154 +822,C-193911-8410-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.25291000 +_cell_length_b 3.28417000 +_cell_length_c 3.63203000 +_cell_angle_alpha 75.41679000 +_cell_angle_beta 75.61491000 +_cell_angle_gamma 80.90152000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.18444310 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70885009 0.60468542 0.45046493 1 + C C1 1 0.34708634 -0.03339506 0.44970729 1 + C C2 1 0.76517688 0.33941947 0.83165069 1 + C C3 1 0.13574569 0.75411551 0.21172235 1 + C C4 1 0.49612204 0.39315626 0.21254412 1 + C C5 1 0.08114707 0.02175400 0.83074131 1 +",-154.19557583333332 +3277,C-130561-7361-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47333000 +_cell_length_b 4.91679000 +_cell_length_c 4.64543000 +_cell_angle_alpha 85.38642000 +_cell_angle_beta 86.17191000 +_cell_angle_gamma 81.94006000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 55.66489704 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10125369 0.97332746 0.97913425 1 + C C1 1 0.67877272 0.38770033 0.80350503 1 + C C2 1 0.67927119 0.64369091 0.31736196 1 + C C3 1 0.56199696 0.88340304 0.51630850 1 + C C4 1 0.14058910 0.55445741 0.85455801 1 + C C5 1 1.06649038 0.84083222 0.69621669 1 + C C6 1 0.56306221 0.14022504 1.03021881 1 + C C7 1 0.42501459 0.18402940 0.36389190 1 + C C8 1 -0.18368098 0.34332054 0.46997037 1 + C C9 1 0.17480173 0.68640285 0.13759508 1 +",-154.177402 +1301,C-28234-2764-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43719000 +_cell_length_b 4.22917000 +_cell_length_c 6.53217000 +_cell_angle_alpha 95.25495000 +_cell_angle_beta 79.20859000 +_cell_angle_gamma 89.99418000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 65.85006608 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.14948900 0.75590541 0.24197688 1 + C C1 1 0.32455235 0.11258738 0.87772458 1 + C C2 1 0.81285750 0.62539135 0.90948707 1 + C C3 1 0.81782377 0.27187374 0.89222043 1 + C C4 1 0.52776788 0.35970230 0.50451648 1 + C C5 1 0.48962581 0.70755994 0.56836242 1 + C C6 1 0.36202661 0.76533865 0.81387221 1 + C C7 1 0.03499619 0.20042362 0.48845863 1 + C C8 1 0.03806096 -0.15247884 0.47253647 1 + C C9 1 0.70061973 0.71889805 0.13928911 1 +",-154.27671800000002 +981,C-57122-6468-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.31572000 +_cell_length_b 4.68581000 +_cell_length_c 5.94173000 +_cell_angle_alpha 59.12351000 +_cell_angle_beta 80.09809000 +_cell_angle_gamma 69.55143000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 74.23647149 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.20580938 0.58237386 0.26176572 1 + C C1 1 0.41379902 0.44135532 0.84464542 1 + C C2 1 0.57821996 0.96115242 0.60738535 1 + C C3 1 0.09923112 0.54522323 0.02395568 1 + C C4 1 0.41124624 0.09823993 0.90883421 1 + C C5 1 0.94703091 0.23221353 0.18667488 1 + C C6 1 1.19577025 -0.05037889 0.16263251 1 + C C7 1 0.60040234 0.63510310 0.62064933 1 + C C8 1 0.14646856 0.10648311 0.70932779 1 + C C9 1 0.83282317 0.90003537 0.83266387 1 + C C10 1 -0.35260646 0.29402081 0.37851322 1 + C C11 1 -0.11116329 0.44000622 0.48487693 1 +",-154.095025 +8179,C-134169-158-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42948000 +_cell_length_b 3.25767000 +_cell_length_c 10.54019000 +_cell_angle_alpha 85.45220000 +_cell_angle_beta 88.67131000 +_cell_angle_gamma 101.73184000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 81.35388175 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.00448437 -0.08755057 0.73421387 1 + C C1 1 0.71780276 1.04428708 0.32784476 1 + C C2 1 0.03862006 0.25063041 0.11221693 1 + C C3 1 0.54465454 0.14710586 0.91556375 1 + C C4 1 0.24183659 0.58450129 0.19617324 1 + C C5 1 1.05189785 0.21152652 0.97720332 1 + C C6 1 0.46601686 0.70923868 0.54857018 1 + C C7 1 0.27322832 0.33287146 0.32932391 1 + C C8 1 0.47633572 0.66563493 0.41398793 1 + C C9 1 0.51824229 -0.00535134 0.79308692 1 + C C10 1 0.97339799 0.77035817 0.61068368 1 + C C11 1 0.79643214 0.87111321 0.19750882 1 +",-154.08710666666667 +4927,C-76014-6220-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42912000 +_cell_length_b 4.15366000 +_cell_length_c 6.30573000 +_cell_angle_alpha 77.95773000 +_cell_angle_beta 78.95933000 +_cell_angle_gamma 90.00085000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 61.01844961 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.02015552 1.07705568 0.32788644 1 + C C1 1 0.11934433 0.72745446 0.04847439 1 + C C2 1 0.42875889 0.11487245 0.42990003 1 + C C3 1 0.77257204 0.23349898 0.74384124 1 + C C4 1 0.32452381 0.20254003 0.64005973 1 + C C5 1 1.09970694 0.06437341 0.08979703 1 + C C6 1 0.65227641 0.24320430 -0.01765870 1 + C C7 1 0.63252241 0.58010848 1.02272593 1 +",-154.27654125 +7816,C-184054-4402-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45325000 +_cell_length_b 3.40717000 +_cell_length_c 5.79571000 +_cell_angle_alpha 105.24503000 +_cell_angle_beta 77.83772000 +_cell_angle_gamma 68.77589000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.97208783 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26977809 0.38484357 0.08666056 1 + C C1 1 1.01973437 0.60697731 0.36271497 1 + C C2 1 0.62202301 0.86967279 0.89522548 1 + C C3 1 -0.20604638 0.46494799 0.95637389 1 + C C4 1 0.39582469 0.72789577 0.48897798 1 + C C5 1 1.14600312 -0.05000462 0.76503483 1 +",-154.11961216666666 +6888,C-189694-8518-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.53752000 +_cell_length_b 4.47068000 +_cell_length_c 4.28714000 +_cell_angle_alpha 116.36794000 +_cell_angle_beta 88.66301000 +_cell_angle_gamma 107.19620000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.56843076 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.92422859 -0.02652419 0.70098074 1 + C C1 1 0.52706642 1.04955242 0.24701469 1 + C C2 1 1.10072321 0.45683843 0.14187066 1 + C C3 1 0.34745033 0.25719544 0.86198415 1 + C C4 1 0.14591969 0.42718750 0.47338680 1 + C C5 1 0.67971486 0.17378034 -0.01898962 1 + C C6 1 0.49771426 0.38112988 0.59570133 1 + C C7 1 0.10363747 0.78239146 0.11761681 1 + C C8 1 0.87816783 0.00304187 0.36975730 1 + C C9 1 0.92049724 0.64787525 0.72513323 1 +",-154.160456 +8308,C-157721-7325-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48403000 +_cell_length_b 3.92430000 +_cell_length_c 6.39699000 +_cell_angle_alpha 79.48693000 +_cell_angle_beta 78.77469000 +_cell_angle_gamma 71.57742000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.53862865 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.72371183 0.76727750 0.60302086 1 + C C1 1 0.74078618 0.96435982 0.37179028 1 + C C2 1 0.53522564 0.33180613 0.41872805 1 + C C3 1 0.33006837 -0.08676344 0.24561322 1 + C C4 1 0.53871944 0.54395708 0.20023119 1 + C C5 1 0.12275683 0.51296098 0.06294046 1 + C C6 1 0.34850393 0.10905038 0.01510389 1 + C C7 1 -0.02045065 0.93261645 0.92736425 1 + C C8 1 -0.04907558 0.36372967 0.55517129 1 + C C9 1 1.09358791 -0.05859067 0.69103031 1 +",-154.232264 +3140,C-113064-8679-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43320000 +_cell_length_b 3.13215000 +_cell_length_c 8.44057000 +_cell_angle_alpha 101.49269000 +_cell_angle_beta 81.99370000 +_cell_angle_gamma 112.48781000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.10230908 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78134500 0.56368172 0.94007385 1 + C C1 1 0.28160350 0.64933540 1.02330533 1 + C C2 1 0.28200645 1.31461736 0.68973638 1 + C C3 1 0.78735019 0.07484257 0.43902857 1 + C C4 1 0.78118726 0.39768347 0.77313363 1 + C C5 1 0.28619518 0.15754477 0.52255522 1 + C C6 1 0.28526858 0.82151470 0.18949868 1 + C C7 1 0.78562015 0.90731791 0.27278283 1 +",-154.46382625 +304,C-96676-423-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26705000 +_cell_length_b 3.27614000 +_cell_length_c 4.23550000 +_cell_angle_alpha 95.24638000 +_cell_angle_beta 123.96501000 +_cell_angle_gamma 99.13541000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.21264900 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55982125 0.76331703 0.87425827 1 + C C1 1 0.19822349 0.40221493 0.87345960 1 + C C2 1 0.76143942 0.13529902 0.49215872 1 + C C3 1 1.00952661 0.54874506 0.11116384 1 + C C4 1 0.44643686 0.81712160 0.49268882 1 + C C5 1 0.64761497 0.18863456 0.11058825 1 +",-154.19851266666666 +2990,C-145323-1843-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.30844000 +_cell_length_b 2.46606000 +_cell_length_c 6.67447000 +_cell_angle_alpha 104.07000000 +_cell_angle_beta 106.36958000 +_cell_angle_gamma 76.22739000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.83267194 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.00487257 0.55281869 1.10020679 1 + C C1 1 0.66583715 0.37216667 0.88692140 1 + C C2 1 0.77419337 0.41208995 0.38865164 1 + C C3 1 0.70828450 0.84865183 0.26003968 1 + C C4 1 0.95539221 0.07841517 0.72780277 1 + C C5 1 0.26861908 0.97765810 0.10067580 1 + C C6 1 0.89092122 0.51493013 0.59908528 1 + C C7 1 0.39408664 0.94747896 0.88697264 1 +",-154.18083625 +2967,C-136221-5891-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.59279000 +_cell_length_b 2.49085000 +_cell_length_c 4.35374000 +_cell_angle_alpha 106.60966000 +_cell_angle_beta 84.31136000 +_cell_angle_gamma 110.29579000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01829496 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48877057 0.48487231 0.69070949 1 + C C1 1 0.11965645 0.59251372 0.27265113 1 + C C2 1 0.85983605 -0.03794081 0.27267965 1 + C C3 1 0.48896189 -0.12084186 0.47851076 1 + C C4 1 0.85982233 0.77423773 0.89675982 1 + C C5 1 0.11927343 0.40321581 0.89660186 1 +",-154.19727616666668 +1366,C-134185-1570-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44876000 +_cell_length_b 3.36956000 +_cell_length_c 7.57160000 +_cell_angle_alpha 94.17875000 +_cell_angle_beta 99.31894000 +_cell_angle_gamma 111.31409000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.84113390 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09054891 0.40708686 0.81983461 1 + C C1 1 0.76458629 0.46947016 0.10806779 1 + C C2 1 0.44368946 0.20410727 0.72872507 1 + C C3 1 0.41090406 0.47990739 0.39131845 1 + C C4 1 0.21611894 0.46427442 1.01611700 1 + C C5 1 0.18815959 0.74255140 0.67998618 1 + C C6 1 0.86380202 0.47610333 0.29971746 1 + C C7 1 0.53997913 0.53945705 0.58801784 1 +",-154.19618625 +3759,C-176689-6597-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.93188000 +_cell_length_b 4.37858000 +_cell_length_c 5.29671000 +_cell_angle_alpha 111.08930000 +_cell_angle_beta 103.98667000 +_cell_angle_gamma 109.59863000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 73.02223733 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.37906686 0.31144177 -0.00555348 1 + C C1 1 0.12630202 0.18276508 0.11958220 1 + C C2 1 0.63341222 0.69207265 0.11967768 1 + C C3 1 0.63089555 0.17563380 0.60299257 1 + C C4 1 0.37747986 0.04678492 0.72762816 1 + C C5 1 -0.27517167 0.02648581 0.35994933 1 + C C6 1 0.03126324 0.33178488 0.36184177 1 + C C7 1 0.88088414 0.80052828 0.98399807 1 + C C8 1 0.12378385 0.66619616 0.60291843 1 + C C9 1 0.87609024 0.55771673 0.73836488 1 +",-154.202517 +1205,C-34649-5321-57,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48811000 +_cell_length_b 4.30488000 +_cell_length_c 4.30536000 +_cell_angle_alpha 80.41888000 +_cell_angle_beta 73.20267000 +_cell_angle_gamma 89.98616000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.47540093 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24762402 0.14827195 0.77606678 1 + C C1 1 0.68575297 -0.03903534 0.90103932 1 + C C2 1 0.93581668 0.71095218 0.40104454 1 + C C3 1 -0.00245414 0.39825969 0.27607087 1 + C C4 1 0.43560318 0.21095528 0.40104030 1 + C C5 1 0.49768773 0.89825947 0.27607201 1 + C C6 1 0.18589484 0.46096444 0.90104046 1 + C C7 1 0.74783752 0.64826885 0.77607103 1 +",-154.544885 +5420,C-142755-3271-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45308000 +_cell_length_b 6.70735000 +_cell_length_c 6.46897000 +_cell_angle_alpha 101.72135000 +_cell_angle_beta 79.79549000 +_cell_angle_gamma 105.08492000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 99.75405854 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29195019 0.88720131 1.10372548 1 + C C1 1 0.61263593 0.85382572 0.41861539 1 + C C2 1 0.35486327 0.60008937 0.60513484 1 + C C3 1 0.75942785 0.53444186 0.69649349 1 + C C4 1 0.63304306 0.56998224 0.92488978 1 + C C5 1 0.20320841 0.94571959 0.33520514 1 + C C6 1 0.53323868 0.85472767 0.65587287 1 + C C7 1 0.80980337 0.25472896 0.90843246 1 + C C8 1 1.01450382 0.48007607 0.01447763 1 + C C9 1 0.29167711 0.17927622 0.34324655 1 + C C10 1 0.23989549 0.15571162 0.85727646 1 + C C11 1 0.48053497 0.60890387 0.36663162 1 + C C12 1 0.85572499 0.28307457 0.32800628 1 + C C13 1 -0.03731030 0.49944041 0.26338053 1 + C C14 1 1.03834220 -0.07073716 0.77658896 1 + C C15 1 -0.18624225 0.83670758 -0.01062539 1 +",-154.080445 +6366,C-145389-5770-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.81257000 +_cell_length_b 4.21100000 +_cell_length_c 4.85449000 +_cell_angle_alpha 90.06658000 +_cell_angle_beta 52.26969000 +_cell_angle_gamma 73.46201000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.48865738 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45234805 0.70637501 0.29572995 1 + C C1 1 0.45653453 0.03865353 0.79365546 1 + C C2 1 0.45654736 0.53865582 0.54367125 1 + C C3 1 0.45247153 1.20636111 0.54567119 1 + C C4 1 0.45661812 1.03865456 0.29363821 1 + C C5 1 0.45665801 0.53863963 1.04359670 1 + C C6 1 0.45238793 0.20636009 0.04568844 1 + C C7 1 0.45245870 0.70635882 0.79565540 1 +",-154.44868625 +9419,C-126183-8981-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48200000 +_cell_length_b 3.68955000 +_cell_length_c 4.21993000 +_cell_angle_alpha 75.18145000 +_cell_angle_beta 89.95284000 +_cell_angle_gamma 109.66510000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01905513 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29845037 0.05965844 0.46223559 1 + C C1 1 -0.02472440 0.41746377 0.76038421 1 + C C2 1 1.10102210 0.66166470 0.38702330 1 + C C3 1 0.77854927 1.02061896 0.68413020 1 + C C4 1 0.55401775 0.57486660 0.89090892 1 + C C5 1 0.52294881 0.50551544 0.25588068 1 +",-154.31381266666668 +7744,C-53822-9555-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.30327000 +_cell_length_b 4.30325000 +_cell_length_c 4.76782000 +_cell_angle_alpha 90.00296000 +_cell_angle_beta 89.96871000 +_cell_angle_gamma 99.13616000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 87.17062592 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.66812770 0.74474554 0.20536991 1 + C C1 1 1.00813068 0.19907414 0.47702816 1 + C C2 1 0.14121012 0.55094989 0.45382444 1 + C C3 1 0.00469881 0.68685654 0.70496062 1 + C C4 1 1.00598130 0.68607529 0.20504556 1 + C C5 1 0.47908780 0.95285093 0.70519858 1 + C C6 1 0.14104163 0.55096248 0.95624086 1 + C C7 1 0.73838971 0.21261946 0.70521788 1 + C C8 1 0.49212885 0.68399828 0.47718599 1 + C C9 1 0.49201441 0.68392748 0.93416923 1 + C C10 1 0.66515176 0.53634796 0.70524913 1 + C C11 1 0.00797964 0.19900275 -0.06579343 1 + C C12 1 0.94544510 1.02314240 0.20535536 1 + C C13 1 0.15466599 1.02584405 0.70528291 1 +",-154.1946507142857 +8721,C-170906-4496-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48067000 +_cell_length_b 2.48100000 +_cell_length_c 8.17897000 +_cell_angle_alpha 90.01209000 +_cell_angle_beta 89.99754000 +_cell_angle_gamma 59.97838000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.58432598 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.01932700 0.11917753 0.16260073 1 + C C1 1 1.01902112 0.11923820 -0.02337866 1 + C C2 1 1.01901611 0.11933953 0.66256282 1 + C C3 1 0.68574814 0.78584678 0.91394503 1 + C C4 1 0.35258859 0.45258905 0.22510086 1 + C C5 1 0.68573282 0.78594992 0.72506583 1 + C C6 1 0.01916416 0.11933269 0.47659489 1 + C C7 1 0.35246294 0.45270299 0.41395311 1 +",-154.53729375 +685,C-134195-9130-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48336000 +_cell_length_b 5.22928000 +_cell_length_c 3.82506000 +_cell_angle_alpha 80.84624000 +_cell_angle_beta 71.05546000 +_cell_angle_gamma 89.95421000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.31517482 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75051835 1.01224893 0.79551937 1 + C C1 1 -0.21090152 0.73283360 0.72300342 1 + C C2 1 0.12393125 0.33862375 0.05000870 1 + C C3 1 0.00219800 0.78720540 0.29476992 1 + C C4 1 0.54870767 0.95219404 0.19960044 1 + C C5 1 1.17846764 0.62557784 0.94525300 1 + C C6 1 0.51287636 0.23149828 0.27234372 1 + C C7 1 0.29720815 0.17716736 0.70046615 1 +",-154.2214675 +3539,C-75999-4861-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.43461000 +_cell_length_b 4.85804000 +_cell_length_c 5.49036000 +_cell_angle_alpha 52.55511000 +_cell_angle_beta 68.92379000 +_cell_angle_gamma 82.40011000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.40355232 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70066622 1.04368445 0.75555142 1 + C C1 1 0.95583716 0.60401768 0.61089220 1 + C C2 1 -0.03983270 0.83977372 -0.03117383 1 + C C3 1 0.33969813 0.84693583 0.30898818 1 + C C4 1 0.62539571 0.60451539 0.28000583 1 + C C5 1 0.55704927 0.09904574 0.30610010 1 + C C6 1 0.25049754 0.03854583 -0.01493968 1 + C C7 1 0.63008755 0.84054380 0.63782568 1 + C C8 1 1.02821774 0.34511318 -0.05759250 1 + C C9 1 0.33433043 0.40525802 0.26397041 1 + C C10 1 0.88334825 0.40056138 0.49380327 1 + C C11 1 0.24600419 0.59717898 -0.06050447 1 +",-154.23373333333333 +6338,C-73651-4102-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44884000 +_cell_length_b 3.37013000 +_cell_length_c 7.57203000 +_cell_angle_alpha 79.02882000 +_cell_angle_beta 80.65698000 +_cell_angle_gamma 68.66694000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.84857717 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25563745 0.53743315 0.88131424 1 + C C1 1 -0.12876859 0.59645939 0.59301332 1 + C C2 1 -0.04023523 0.61169340 0.40095508 1 + C C3 1 0.80957048 0.33705461 -0.02713177 1 + C C4 1 1.01760307 -0.12453426 1.02072539 1 + C C5 1 0.32798802 0.59056650 0.68494784 1 + C C6 1 0.57107289 0.67531471 0.11277961 1 + C C7 1 0.50137781 0.61985020 0.30919100 1 +",-154.19320125 +2595,C-170896-9077-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.14240000 +_cell_length_b 3.41953000 +_cell_length_c 5.01348000 +_cell_angle_alpha 111.52750000 +_cell_angle_beta 89.97530000 +_cell_angle_gamma 127.31050000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.12269899 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20713973 0.49390750 0.70606567 1 + C C1 1 0.08760724 -0.16123569 0.79258656 1 + C C2 1 0.87941571 0.83876389 0.04265083 1 + C C3 1 0.41533126 0.49390791 0.95600140 1 + C C4 1 0.87941571 0.83876389 0.54265083 1 + C C5 1 0.08760724 0.83876431 0.29258656 1 + C C6 1 0.20713973 0.49390750 0.20606567 1 + C C7 1 0.41533126 0.49390791 0.45600140 1 +",-154.1249725 +5462,C-80205-231-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.24986000 +_cell_length_b 2.99579000 +_cell_length_c 4.79877000 +_cell_angle_alpha 72.80571000 +_cell_angle_beta 84.35186000 +_cell_angle_gamma 73.66396000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.00182169 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69282595 0.20599913 -0.11234805 1 + C C1 1 0.19289591 0.06585710 0.14349933 1 + C C2 1 0.70460021 0.79554919 0.40108598 1 + C C3 1 0.86781438 1.01389078 0.14292286 1 + C C4 1 0.36782408 0.15298938 0.88660721 1 + C C5 1 0.20600453 0.20645388 0.62474598 1 + C C6 1 0.85620334 0.42369910 0.62874224 1 + C C7 1 0.35505500 1.01704045 0.40372634 1 +",-154.12511 +5033,C-13925-8845-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51666000 +_cell_length_b 3.31955000 +_cell_length_c 3.51803000 +_cell_angle_alpha 90.01510000 +_cell_angle_beta 120.03006000 +_cell_angle_gamma 89.99146000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.55560901 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36852438 0.05335595 0.40589825 1 + C C1 1 0.59997710 0.88803646 0.17369314 1 + C C2 1 0.67312742 0.38803867 0.70994406 1 + C C3 1 -0.09484065 0.22058062 0.17382747 1 + C C4 1 0.90458421 0.55338065 0.47789112 1 + C C5 1 0.36793084 0.72062044 0.70976677 1 +",-154.41090533333332 +1038,C-106885-2076-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43262000 +_cell_length_b 4.22719000 +_cell_length_c 4.81579000 +_cell_angle_alpha 82.25586000 +_cell_angle_beta 104.59209000 +_cell_angle_gamma 106.70691000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.79724761 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95850812 0.19852219 0.72806607 1 + C C1 1 0.59080098 0.67109622 0.51681408 1 + C C2 1 0.20329718 0.14566068 0.26903355 1 + C C3 1 0.12770762 0.56338463 0.69990177 1 + C C4 1 0.74010711 1.03795373 0.45226326 1 + C C5 1 0.37252542 0.51060661 0.24083058 1 + C C6 1 0.35546590 0.73655124 0.98139685 1 + C C7 1 0.97511196 0.97249309 0.98723715 1 +",-154.227915 +4431,C-72754-2980-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.04013000 +_cell_length_b 2.43003000 +_cell_length_c 6.51042000 +_cell_angle_alpha 90.21657000 +_cell_angle_beta 105.34413000 +_cell_angle_gamma 113.16204000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.32667313 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.12672056 0.06003147 0.05585448 1 + C C1 1 0.79153116 0.39251772 0.72307425 1 + C C2 1 1.24078395 0.61699555 0.16727942 1 + C C3 1 0.90775580 0.95051473 0.83346069 1 + C C4 1 0.57190199 0.28255558 0.50077517 1 + C C5 1 0.45690723 0.72500434 0.38983359 1 +",-154.432782 +1131,C-90835-6350-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47523000 +_cell_length_b 4.16088000 +_cell_length_c 6.89259000 +_cell_angle_alpha 107.60686000 +_cell_angle_beta 100.34104000 +_cell_angle_gamma 89.99915000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 66.45156550 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20371632 0.68690973 1.00020390 1 + C C1 1 0.54104013 0.52587652 0.67466435 1 + C C2 1 0.75936769 0.24265140 0.11077912 1 + C C3 1 0.86939231 0.22659786 0.33267555 1 + C C4 1 0.09267451 0.07833151 0.77841668 1 + C C5 1 1.20388404 0.06259257 1.00035599 1 + C C6 1 0.42096996 0.40847752 0.43613091 1 + C C7 1 0.54056117 0.89675527 0.67498952 1 + C C8 1 0.42097881 0.77906047 0.43634322 1 + C C9 1 -0.13061573 0.85788572 0.33297136 1 + C C10 1 0.75918383 0.61812691 0.11095196 1 + C C11 1 0.09352036 0.44739502 0.77818125 1 +",-154.44166416666667 +5179,C-150739-4923-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.29926000 +_cell_length_b 5.38125000 +_cell_length_c 6.52769000 +_cell_angle_alpha 106.99012000 +_cell_angle_beta 84.35469000 +_cell_angle_gamma 76.93753000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 106.27275513 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59783515 0.24247521 0.21372154 1 + C C1 1 0.73800650 0.91378941 0.66543234 1 + C C2 1 0.80515064 0.45779170 0.30182003 1 + C C3 1 0.53010526 0.16143262 0.61048100 1 + C C4 1 0.38042360 0.16302682 0.39127569 1 + C C5 1 0.15043854 0.51521768 0.96848091 1 + C C6 1 0.11405060 0.26976415 0.79106486 1 + C C7 1 0.37726081 0.79807426 0.72720966 1 + C C8 1 1.01012634 1.03058977 0.84433830 1 + C C9 1 0.77460464 0.37348206 0.68042877 1 + C C10 1 0.88185335 0.00197474 1.05645629 1 + C C11 1 0.00133825 0.42269658 0.49254566 1 + C C12 1 0.49549155 0.61905413 0.85592383 1 + C C13 1 0.14204732 0.69084111 0.54497535 1 + C C14 1 0.21567075 0.45358036 0.17100816 1 + C C15 1 0.35096669 0.89378653 0.23883888 1 + C C16 1 0.36273806 0.67050682 0.32793278 1 + C C17 1 0.72166165 0.75678546 1.03274216 1 +",-154.07163111111112 +6295,C-193954-5904-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42560000 +_cell_length_b 4.21645000 +_cell_length_c 4.21638000 +_cell_angle_alpha 90.18903000 +_cell_angle_beta 89.94467000 +_cell_angle_gamma 90.02035000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.12243640 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10055721 -0.12197795 0.65138352 1 + C C1 1 0.10046666 0.47063281 0.24221666 1 + C C2 1 1.10040241 0.81823366 0.30349810 1 + C C3 1 0.60041959 0.90480333 0.80744721 1 + C C4 1 0.60052834 0.31449740 0.21534246 1 + C C5 1 0.60054109 0.96657804 0.15512624 1 +",-154.30753966666666 +7911,C-47636-5638-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49033000 +_cell_length_b 4.28235000 +_cell_length_c 6.56619000 +_cell_angle_alpha 98.24904000 +_cell_angle_beta 100.85742000 +_cell_angle_gamma 87.78680000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.05501949 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33199908 0.14007344 0.46825023 1 + C C1 1 0.66822911 0.74240252 0.69268717 1 + C C2 1 0.14396159 0.26917529 0.80707713 1 + C C3 1 0.31407133 0.81013711 0.01592508 1 + C C4 1 0.68557834 0.64372344 0.45570479 1 + C C5 1 0.58289176 0.11213764 0.69853679 1 + C C6 1 0.89303474 0.83075809 0.14923297 1 + C C7 1 0.79658583 0.19633996 0.15680437 1 + C C8 1 0.14104504 0.79418462 0.37398195 1 + C C9 1 0.78818048 0.29949559 0.38949488 1 + C C10 1 0.20779654 0.62964708 0.80094127 1 + C C11 1 1.24492027 0.17698501 1.02260138 1 +",-154.08298416666665 +402,C-130262-6085-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48408000 +_cell_length_b 7.40709000 +_cell_length_c 8.29759000 +_cell_angle_alpha 72.32988000 +_cell_angle_beta 96.81063000 +_cell_angle_gamma 78.90235000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C24 +_cell_volume 140.16908995 +_cell_formula_units_Z 24 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55078927 0.73315210 0.99995663 1 + C C1 1 0.52170033 0.58009719 0.76276418 1 + C C2 1 -0.00674626 0.36661789 0.43395405 1 + C C3 1 0.96237344 0.48087546 0.55283555 1 + C C4 1 -0.15855831 0.89160032 0.74692807 1 + C C5 1 0.10604952 -0.01952339 0.45452869 1 + C C6 1 0.13666840 0.65850219 0.10575359 1 + C C7 1 0.12145557 0.80591987 0.23518193 1 + C C8 1 0.61802368 1.01182704 0.55649468 1 + C C9 1 -0.13657330 0.35896619 0.26376824 1 + C C10 1 0.20286299 0.28274918 0.69353546 1 + C C11 1 0.75705219 0.23672325 0.80126835 1 + C C12 1 0.44496468 0.75848156 0.80868887 1 + C C13 1 0.27938128 0.33565258 0.02445806 1 + C C14 1 0.96992084 0.14319937 0.27753529 1 + C C15 1 0.21253948 0.78582743 0.42714227 1 + C C16 1 0.52516687 0.93003424 0.15735984 1 + C C17 1 0.71525155 0.37397255 0.90818102 1 + C C18 1 0.27924853 0.44277934 0.16136178 1 + C C19 1 0.44003697 0.94279937 0.97716475 1 + C C20 1 0.86004852 0.01844137 0.87587978 1 + C C21 1 0.43964656 0.12773505 0.17722583 1 + C C22 1 0.31827214 0.20512624 0.55546718 1 + C C23 1 0.40716655 0.59501070 0.57168800 1 +",-154.09567208333334 +2922,C-73637-6506-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.55625000 +_cell_length_b 5.66192000 +_cell_length_c 4.60935000 +_cell_angle_alpha 119.43865000 +_cell_angle_beta 106.32447000 +_cell_angle_gamma 103.25712000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.07806225 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.03452644 0.74448058 0.13901806 1 + C C1 1 0.39825198 1.10674312 0.50529588 1 + C C2 1 0.33778728 0.78927253 0.70277263 1 + C C3 1 -0.00645932 0.28063439 0.52240912 1 + C C4 1 1.05521063 0.59853385 0.32573927 1 + C C5 1 0.54640344 0.08025297 0.82755326 1 + C C6 1 0.84582085 0.30749682 0.20057027 1 + C C7 1 0.35761620 0.64280956 0.88896410 1 +",-154.15611 +1647,C-106875-7579-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47298000 +_cell_length_b 3.28765000 +_cell_length_c 6.57188000 +_cell_angle_alpha 81.85131000 +_cell_angle_beta 112.14347000 +_cell_angle_gamma 112.13444000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.84304299 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35113774 0.92267832 0.93324600 1 + C C1 1 0.98959182 0.56183112 0.75309529 1 + C C2 1 -0.01011695 0.20139579 0.93311598 1 + C C3 1 -0.01008729 0.20127309 0.43312172 1 + C C4 1 -0.01039209 0.56170798 0.25311103 1 + C C5 1 0.35110147 0.56197030 1.11378320 1 + C C6 1 0.35116082 0.92256954 0.43323580 1 + C C7 1 0.35106408 0.56196216 0.61377208 1 +",-154.3272975 +572,C-134219-5441-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45632000 +_cell_length_b 3.66401000 +_cell_length_c 6.45358000 +_cell_angle_alpha 105.47351000 +_cell_angle_beta 101.00555000 +_cell_angle_gamma 70.45005000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.41848870 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83848803 0.46973200 0.52785213 1 + C C1 1 0.82530167 0.25042539 0.28303126 1 + C C2 1 0.20056320 0.41413916 0.19597008 1 + C C3 1 0.61344977 0.87145636 0.47866771 1 + C C4 1 1.10582039 0.36724300 0.95872980 1 + C C5 1 0.46351740 0.30594754 0.61504271 1 + C C6 1 0.05085221 0.84866886 0.33219391 1 + C C7 1 0.55909964 0.35252219 0.85238711 1 +",-154.28573875 +5466,C-80164-8806-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47359000 +_cell_length_b 4.80347000 +_cell_length_c 6.43390000 +_cell_angle_alpha 69.45822000 +_cell_angle_beta 67.39421000 +_cell_angle_gamma 75.09142000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 65.42008360 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60685527 0.72590147 -0.00914105 1 + C C1 1 -0.28179590 0.94765170 0.26898282 1 + C C2 1 0.80020459 0.86379919 0.72726870 1 + C C3 1 0.27278867 0.05909314 0.65791585 1 + C C4 1 0.94027105 0.39248612 0.32453340 1 + C C5 1 1.05035587 0.61426654 0.60276825 1 + C C6 1 0.38408166 0.28103424 0.93569576 1 + C C7 1 0.35835714 -0.02476315 0.11558229 1 + C C8 1 1.02394536 0.30843221 0.78264943 1 + C C9 1 -0.30925294 0.64181039 0.44941482 1 + C C10 1 0.46808217 0.19715046 0.39366670 1 + C C11 1 1.13433947 0.53057409 0.06023614 1 +",-154.52400333333333 +1271,C-126147-4024-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.31837000 +_cell_length_b 3.51539000 +_cell_length_c 3.51863000 +_cell_angle_alpha 59.99091000 +_cell_angle_beta 89.99821000 +_cell_angle_gamma 90.00071000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.54371080 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40787007 0.56581127 0.68957621 1 + C C1 1 0.24058210 0.02938248 0.45757375 1 + C C2 1 0.74064904 0.56623699 0.99336709 1 + C C3 1 0.90783592 1.02997865 0.76132184 1 + C C4 1 0.07536292 0.26105341 -0.00634774 1 + C C5 1 0.57528944 0.33436108 0.45751115 1 +",-154.4101015 +9625,C-28258-8310-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42999000 +_cell_length_b 2.42997000 +_cell_length_c 8.73604000 +_cell_angle_alpha 83.26414000 +_cell_angle_beta 74.39164000 +_cell_angle_gamma 59.97250000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.00491589 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34126102 0.94916302 0.24068972 1 + C C1 1 0.30423092 0.55936808 0.90938016 1 + C C2 1 0.61295319 0.60928885 0.57427862 1 + C C3 1 0.94720742 -0.05715325 0.57356939 1 + C C4 1 0.97034773 0.22616280 -0.08985062 1 + C C5 1 0.67543891 0.28232591 0.23993073 1 +",-154.45506466666666 +567,C-170378-1288-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.58328000 +_cell_length_b 5.49166000 +_cell_length_c 3.64632000 +_cell_angle_alpha 109.50265000 +_cell_angle_beta 89.52578000 +_cell_angle_gamma 118.45098000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.15618353 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03538510 0.48484983 0.39669176 1 + C C1 1 0.34419361 0.79561789 0.55321652 1 + C C2 1 -0.15465759 0.29388998 0.60869105 1 + C C3 1 0.53457684 0.98602651 -0.04377648 1 + C C4 1 0.53492165 -0.01374641 0.34091906 1 + C C5 1 0.84550628 0.29437178 0.99349509 1 +",-154.082509 +2204,C-148225-7911-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53312000 +_cell_length_b 3.76688000 +_cell_length_c 5.05310000 +_cell_angle_alpha 89.93804000 +_cell_angle_beta 89.92684000 +_cell_angle_gamma 89.78471000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.21606572 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22141176 0.13183575 0.25315037 1 + C C1 1 0.71872099 0.62705875 0.41250748 1 + C C2 1 0.72090536 0.42916771 0.87333498 1 + C C3 1 0.71855905 0.75227508 0.68932417 1 + C C4 1 0.72012106 0.23834831 0.41281187 1 + C C5 1 0.21999791 0.73360108 0.25255775 1 + C C6 1 0.72024481 1.10846330 0.68904640 1 + C C7 1 0.22112495 0.42992233 0.04381377 1 +",-154.1247325 +3928,C-145302-9438-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47921000 +_cell_length_b 4.95457000 +_cell_length_c 6.31404000 +_cell_angle_alpha 78.68072000 +_cell_angle_beta 89.98559000 +_cell_angle_gamma 59.96377000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 65.39649279 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.05931147 0.28365477 0.33172661 1 + C C1 1 0.75429532 0.58934223 0.41546993 1 + C C2 1 0.20017296 0.64422148 0.75030250 1 + C C3 1 0.97653865 0.36561752 0.08427544 1 + C C4 1 0.83898245 0.50579431 0.66645802 1 + C C5 1 0.05932023 0.78363173 0.33172133 1 + C C6 1 0.75429824 1.08936125 0.41546954 1 + C C7 1 0.83900987 0.00581201 0.66647136 1 + C C8 1 0.28258544 0.55996948 1.00111609 1 + C C9 1 -0.02342347 0.86559531 0.08426890 1 + C C10 1 0.20023184 0.14421328 0.75034760 1 + C C11 1 0.28262070 0.05996543 1.00115698 1 +",-154.53566583333333 +20,C-134193-3339-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.28292000 +_cell_length_b 3.30967000 +_cell_length_c 4.82553000 +_cell_angle_alpha 102.44676000 +_cell_angle_beta 102.43304000 +_cell_angle_gamma 79.86147000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.53413692 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.12240623 0.06880529 0.86206249 1 + C C1 1 0.59013823 0.84270950 0.40309934 1 + C C2 1 0.16910925 0.38934952 0.68844762 1 + C C3 1 0.80617360 0.75216557 0.68848363 1 + C C4 1 0.26315675 0.16900060 0.40319271 1 + C C5 1 0.48510437 0.70578016 0.86237618 1 + C C6 1 0.70560132 0.61147197 0.14753929 1 + C C7 1 0.03200035 0.28457998 0.14745594 1 +",-154.21400625 +1579,C-170910-1502-67,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48450000 +_cell_length_b 3.82380000 +_cell_length_c 5.78147000 +_cell_angle_alpha 89.96988000 +_cell_angle_beta 115.44482000 +_cell_angle_gamma 108.96103000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.28017458 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51027429 0.17103862 0.07653550 1 + C C1 1 1.25087894 0.76780937 0.01839198 1 + C C2 1 0.22169922 0.26515337 0.24159333 1 + C C3 1 0.20956315 0.91547475 0.40409848 1 + C C4 1 0.53891957 0.67323032 0.85320278 1 + C C5 1 0.49137948 0.69251624 0.29786419 1 + C C6 1 0.26868318 0.24498915 0.79651320 1 + C C7 1 0.55062556 0.02251958 0.69038135 1 +",-154.22099625 +6437,C-177276-5156-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48457000 +_cell_length_b 4.08751000 +_cell_length_c 4.67675000 +_cell_angle_alpha 96.70348000 +_cell_angle_beta 74.54540000 +_cell_angle_gamma 90.00197000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.44142029 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.72435263 0.12962177 0.66799675 1 + C C1 1 0.26888928 0.29977415 0.58166483 1 + C C2 1 -0.05810691 0.59278919 0.23771179 1 + C C3 1 0.21087595 0.65573312 0.69657459 1 + C C4 1 0.44082999 0.36798471 0.24004930 1 + C C5 1 1.05155141 0.83519858 0.01153077 1 + C C6 1 0.55236094 0.06181304 0.00967590 1 + C C7 1 0.78343571 0.77409853 0.55265087 1 +",-154.36726125 +9089,C-53838-1497-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48334000 +_cell_length_b 3.73903000 +_cell_length_c 5.91262000 +_cell_angle_alpha 129.20454000 +_cell_angle_beta 114.85757000 +_cell_angle_gamma 89.98442000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.74429620 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.11937922 0.35633838 0.50137009 1 + C C1 1 0.70952041 0.94650902 0.09190200 1 + C C2 1 0.61973787 0.11981719 0.50167082 1 + C C3 1 0.91474662 0.14785984 0.79710445 1 + C C4 1 0.41440841 0.91823358 0.79682752 1 + C C5 1 0.20995116 0.70997169 1.09223742 1 +",-154.16154466666669 +5800,C-72720-4972-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46759000 +_cell_length_b 5.45081000 +_cell_length_c 6.48662000 +_cell_angle_alpha 112.47950000 +_cell_angle_beta 79.03294000 +_cell_angle_gamma 103.09172000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 78.00031250 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.09686069 0.44115400 0.43649886 1 + C C1 1 0.16383249 0.36973843 0.97931456 1 + C C2 1 0.25444177 0.16163373 0.23081628 1 + C C3 1 0.67072376 0.87633644 0.63946893 1 + C C4 1 0.73238666 0.74847918 0.26839859 1 + C C5 1 0.93060622 0.42424176 0.66822274 1 + C C6 1 0.27139928 -0.06834254 0.32912387 1 + C C7 1 0.32215666 0.29274917 0.71971251 1 + C C8 1 -0.02677128 0.69024919 0.86769077 1 + C C9 1 0.24608826 0.00786842 0.58831620 1 + C C10 1 0.81877960 0.13914583 0.07719908 1 + C C11 1 0.74902533 0.55295511 0.03989445 1 + C C12 1 0.64823410 0.61010888 0.43976177 1 + C C13 1 0.58698227 0.85933160 0.87076771 1 +",-154.1446214285714 +5516,C-136219-6599-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45042000 +_cell_length_b 4.38706000 +_cell_length_c 5.68341000 +_cell_angle_alpha 97.55623000 +_cell_angle_beta 90.03228000 +_cell_angle_gamma 106.25579000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.10067533 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61868388 0.73095356 0.43434165 1 + C C1 1 0.43206789 0.35719566 0.39329073 1 + C C2 1 0.86962014 0.23420372 0.24750284 1 + C C3 1 -0.07280320 0.34437869 0.76640515 1 + C C4 1 0.18123937 0.85419511 0.58063740 1 + C C5 1 0.36218783 0.21527281 0.62760814 1 + C C6 1 1.12365792 0.74412215 0.06109126 1 + C C7 1 1.10443523 0.70032550 0.79534210 1 + C C8 1 0.68909269 0.87325828 0.19999170 1 + C C9 1 0.94703516 0.38814371 0.03230093 1 +",-154.142304 +4439,C-28224-863-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48134000 +_cell_length_b 4.84497000 +_cell_length_c 3.69047000 +_cell_angle_alpha 122.65602000 +_cell_angle_beta 109.72739000 +_cell_angle_gamma 75.01177000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99717616 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35064566 0.74120773 0.86536999 1 + C C1 1 0.77233544 0.61034718 0.57786264 1 + C C2 1 0.22489739 0.11424436 -0.00545019 1 + C C3 1 0.80338817 0.24526361 0.28231742 1 + C C4 1 0.54789970 0.81701081 0.33881741 1 + C C5 1 0.02797524 1.03883899 0.52167292 1 +",-154.31108383333333 +1126,C-172928-8845-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45820000 +_cell_length_b 3.39475000 +_cell_length_c 5.93810000 +_cell_angle_alpha 117.03899000 +_cell_angle_beta 78.22851000 +_cell_angle_gamma 110.98269000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.15954258 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36877314 0.45619499 0.78993196 1 + C C1 1 0.76940818 0.38343696 0.91763112 1 + C C2 1 0.60032513 0.85132194 0.72424380 1 + C C3 1 0.73205518 0.59571027 0.19356309 1 + C C4 1 0.19819284 -0.07746400 0.59629347 1 + C C5 1 0.22258542 0.70409743 0.32032705 1 +",-154.14448766666666 +2772,C-92130-9945-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47838000 +_cell_length_b 2.47783000 +_cell_length_c 6.31131000 +_cell_angle_alpha 101.28275000 +_cell_angle_beta 89.99623000 +_cell_angle_gamma 59.98708000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.69265499 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.03488516 0.44967282 0.04263702 1 + C C1 1 0.10881655 0.16902352 0.62404246 1 + C C2 1 0.65983482 0.05993702 -0.04112861 1 + C C3 1 0.19144121 0.00255366 0.37311941 1 + C C4 1 0.88463586 0.61437669 0.29010458 1 + C C5 1 0.74688441 0.89105969 0.70779985 1 +",-154.52877516666666 +5293,C-90804-2418-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48756000 +_cell_length_b 4.30418000 +_cell_length_c 6.57757000 +_cell_angle_alpha 70.88147000 +_cell_angle_beta 100.89201000 +_cell_angle_gamma 89.99139000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 65.19600747 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.15675217 0.90200481 0.80002688 1 + C C1 1 0.28259170 0.77702404 0.05035589 1 + C C2 1 0.49038749 0.90190970 0.46698891 1 + C C3 1 0.65655137 0.40199113 0.79990554 1 + C C4 1 0.82374139 0.90186044 0.13396934 1 + C C5 1 0.61585912 0.77687224 0.71685299 1 + C C6 1 0.44945347 0.27667685 0.38393842 1 + C C7 1 0.99016724 0.40193777 0.46681503 1 + C C8 1 0.32355475 0.40185672 0.13382932 1 + C C9 1 0.94962968 0.77666951 0.38408964 1 + C C10 1 0.78241845 0.27700599 0.05023997 1 + C C11 1 1.11565719 0.27688959 0.71669247 1 +",-154.54624166666667 +4768,C-136206-8828-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.80297000 +_cell_length_b 2.46219000 +_cell_length_c 7.44689000 +_cell_angle_alpha 99.52012000 +_cell_angle_beta 93.34778000 +_cell_angle_gamma 108.86927000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 64.60447371 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63492397 0.62986950 0.70257516 1 + C C1 1 0.70276099 0.76642996 0.90375353 1 + C C2 1 0.60887011 0.07080824 0.61093926 1 + C C3 1 -0.09342989 1.06110226 0.29424861 1 + C C4 1 0.42248881 0.23990509 0.13487899 1 + C C5 1 0.91583623 0.41057959 0.98081106 1 + C C6 1 0.32942460 0.29314456 0.33225827 1 + C C7 1 -0.17730562 0.46159764 0.17782519 1 + C C8 1 0.54229356 -0.06150424 0.40923484 1 + C C9 1 0.33843204 0.63951431 0.01800699 1 +",-154.209857 +372,C-130544-211-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49059000 +_cell_length_b 4.65635000 +_cell_length_c 5.94866000 +_cell_angle_alpha 76.99251000 +_cell_angle_beta 77.84746000 +_cell_angle_gamma 57.71006000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.47976287 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.23065163 0.63502189 0.57070205 1 + C C1 1 0.22011222 0.42578497 0.01087912 1 + C C2 1 -0.04023161 0.19142396 1.00065516 1 + C C3 1 0.92052017 0.49121984 0.47925733 1 + C C4 1 0.28618598 0.96648996 0.79880467 1 + C C5 1 0.89486723 0.65042106 0.21240243 1 + C C6 1 0.26300684 0.12456035 0.53161535 1 + C C7 1 0.01893263 0.72728532 0.81113456 1 + C C8 1 0.16244485 0.88939601 0.20032377 1 + C C9 1 0.95196016 -0.01927936 0.44096265 1 +",-154.33327400000002 +2190,C-170894-4901-61,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42594000 +_cell_length_b 4.14539000 +_cell_length_c 6.33865000 +_cell_angle_alpha 110.69460000 +_cell_angle_beta 79.03637000 +_cell_angle_gamma 89.92248000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.37971705 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47375090 0.17680153 0.94472140 1 + C C1 1 0.14832024 0.79383409 0.59963397 1 + C C2 1 0.69112220 0.24781446 0.52347808 1 + C C3 1 0.17586040 0.41943341 0.55503533 1 + C C4 1 0.37471546 0.48751336 0.14049461 1 + C C5 1 0.82570991 0.63177803 0.23961178 1 + C C6 1 0.02437465 0.03339659 0.84460573 1 + C C7 1 0.70655844 0.87485622 0.48307860 1 +",-154.24039625 +7274,C-172939-8068-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47277000 +_cell_length_b 4.62266000 +_cell_length_c 6.07075000 +_cell_angle_alpha 98.44807000 +_cell_angle_beta 118.34404000 +_cell_angle_gamma 100.39598000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.86260159 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82035656 0.61041647 0.61667810 1 + C C1 1 0.83573526 0.33598861 0.72559760 1 + C C2 1 0.39688786 1.02483507 0.52626264 1 + C C3 1 0.47762438 0.58235030 0.31870494 1 + C C4 1 0.66195672 0.93668363 0.35895335 1 + C C5 1 0.53810780 0.31995813 0.88964720 1 + C C6 1 0.47283428 0.80393629 0.70072024 1 + C C7 1 0.73620800 0.02043818 -0.03769461 1 + C C8 1 0.46739072 0.07227278 0.13531216 1 + C C9 1 0.77159012 0.42585863 0.18732618 1 +",-154.127936 +5469,C-170364-9439-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46896000 +_cell_length_b 3.23318000 +_cell_length_c 5.16182000 +_cell_angle_alpha 86.37814000 +_cell_angle_beta 89.97541000 +_cell_angle_gamma 67.65475000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 38.02209345 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.13237654 0.82094646 0.79286673 1 + C C1 1 0.17392309 0.20867050 0.41909268 1 + C C2 1 0.19907009 0.15794257 0.16527388 1 + C C3 1 0.70007053 0.15592576 1.01218587 1 + C C4 1 0.67321377 0.20976077 0.57223762 1 + C C5 1 0.50543487 0.54409924 0.78958732 1 +",-154.2369025 +9849,C-134191-3585-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42913000 +_cell_length_b 4.16724000 +_cell_length_c 6.14134000 +_cell_angle_alpha 69.63593000 +_cell_angle_beta 78.59739000 +_cell_angle_gamma 89.97751000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.97307740 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31304821 0.66728775 0.45685729 1 + C C1 1 0.95297993 0.47609514 0.17723451 1 + C C2 1 0.10825374 0.16879191 0.87953088 1 + C C3 1 0.76630858 0.72106894 0.55298033 1 + C C4 1 0.40456878 0.52976559 0.27348607 1 + C C5 1 0.64008364 0.70183553 0.80584191 1 + C C6 1 0.62171308 0.02808642 0.85055096 1 + C C7 1 0.08125454 0.49466862 0.92462863 1 +",-154.2281175 +884,C-40132-5024-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51241000 +_cell_length_b 4.62630000 +_cell_length_c 5.71384000 +_cell_angle_alpha 62.92044000 +_cell_angle_beta 85.86181000 +_cell_angle_gamma 81.53713000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.48752121 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.37194639 0.78780903 -0.01612626 1 + C C1 1 0.45168229 0.76314858 0.51229250 1 + C C2 1 -0.01364157 0.37242146 0.92336901 1 + C C3 1 -0.10454740 0.65732149 0.15596223 1 + C C4 1 0.44576052 0.59480968 0.81747239 1 + C C5 1 1.21128133 0.27711233 0.56615895 1 + C C6 1 1.19257784 0.13427734 0.82357306 1 + C C7 1 0.41060000 0.14068741 0.37831036 1 + C C8 1 -0.01487679 0.63283608 0.42842009 1 + C C9 1 0.92338569 0.29476711 0.21034078 1 +",-154.12753700000002 +9972,C-176673-628-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.27665000 +_cell_length_b 4.24163000 +_cell_length_c 3.63104000 +_cell_angle_alpha 89.91944000 +_cell_angle_beta 75.45686000 +_cell_angle_gamma 49.48725000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.22975910 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63935127 0.08728776 0.87433550 1 + C C1 1 0.21418660 0.29949814 0.63778893 1 + C C2 1 0.63943133 0.72589881 0.87471107 1 + C C3 1 0.42742518 0.67094099 0.25644825 1 + C C4 1 0.21440260 0.93826729 0.63822309 1 + C C5 1 0.42619073 0.35484651 0.25599306 1 +",-154.2004315 +8252,C-130544-211-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.56450000 +_cell_length_b 2.47932000 +_cell_length_c 5.72790000 +_cell_angle_alpha 77.54220000 +_cell_angle_beta 89.26885000 +_cell_angle_gamma 89.95429000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.55877452 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45189911 -0.02527426 0.87945035 1 + C C1 1 0.95822413 0.62856012 0.57443494 1 + C C2 1 0.95823910 1.05595513 0.71871404 1 + C C3 1 0.94354330 0.31750120 0.19431439 1 + C C4 1 0.44794096 0.39735410 0.03386229 1 + C C5 1 0.94495001 0.74531940 0.33931100 1 +",-154.28791583333333 +7373,C-193924-4401-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.27142000 +_cell_length_b 3.27220000 +_cell_length_c 3.63342000 +_cell_angle_alpha 75.45369000 +_cell_angle_beta 75.44305000 +_cell_angle_gamma 80.81692000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.24581251 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.93731871 0.17915081 0.94278102 1 + C C1 1 0.57693737 0.54075991 0.94313584 1 + C C2 1 0.36303598 0.32974487 0.70585489 1 + C C3 1 0.30850606 0.59597574 0.32423257 1 + C C4 1 0.72429077 0.96794977 0.70568339 1 + C C5 1 -0.00904970 -0.08767030 0.32421159 1 +",-154.20129483333332 +1893,C-126175-5026-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42919000 +_cell_length_b 3.98094000 +_cell_length_c 5.70115000 +_cell_angle_alpha 52.97735000 +_cell_angle_beta 100.13655000 +_cell_angle_gamma 88.52614000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.71814668 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55158696 0.68359543 -0.00047602 1 + C C1 1 0.33062896 0.57336645 0.55734296 1 + C C2 1 -0.00308593 0.90687396 0.89069965 1 + C C3 1 0.66328225 0.23956114 0.22317395 1 + C C4 1 0.21858984 1.01734964 0.33351367 1 + C C5 1 0.88569572 0.35078347 0.66710759 1 +",-154.446965 +384,C-28230-7089-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46416000 +_cell_length_b 3.32599000 +_cell_length_c 6.03414000 +_cell_angle_alpha 120.54044000 +_cell_angle_beta 100.37929000 +_cell_angle_gamma 69.80472000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.97437182 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63965930 0.69412049 0.96893561 1 + C C1 1 0.16746412 0.51516354 0.84632212 1 + C C2 1 0.79375627 0.86335131 0.44805850 1 + C C3 1 0.20971341 0.15955404 0.57298343 1 + C C4 1 0.01924407 0.34222222 0.36720831 1 + C C5 1 0.60282854 1.04650121 0.24252103 1 +",-154.117094 +4687,C-41264-888-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46167000 +_cell_length_b 3.39595000 +_cell_length_c 6.06289000 +_cell_angle_alpha 109.96305000 +_cell_angle_beta 101.69910000 +_cell_angle_gamma 111.29554000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.18011411 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09190727 0.20421831 0.40864442 1 + C C1 1 0.46424967 0.75229517 0.60418185 1 + C C2 1 0.31751076 1.05893366 1.00644881 1 + C C3 1 0.93440924 0.81781726 0.47800377 1 + C C4 1 0.56035745 0.26870556 0.28188447 1 + C C5 1 0.70617072 -0.03837546 -0.12020591 1 +",-154.16216466666663 +2837,C-102922-4323-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45863000 +_cell_length_b 4.54564000 +_cell_length_c 7.79590000 +_cell_angle_alpha 100.35980000 +_cell_angle_beta 118.23305000 +_cell_angle_gamma 105.64718000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.89359374 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88123134 0.22286394 0.24867500 1 + C C1 1 0.41409016 0.91400350 0.03935632 1 + C C2 1 -0.00967814 0.55891499 0.20895373 1 + C C3 1 0.16000638 -0.09966156 0.54091836 1 + C C4 1 0.43342080 0.85813583 0.40409214 1 + C C5 1 0.54269100 0.25569717 0.67824621 1 + C C6 1 0.74259878 -0.05167249 0.91359112 1 + C C7 1 0.00070308 0.39015656 0.60586027 1 + C C8 1 -0.12358299 0.27858089 0.89349694 1 + C C9 1 0.30982139 0.58113097 0.08125116 1 + C C10 1 0.54524814 0.19162151 0.36853916 1 + C C11 1 0.29716327 0.73558328 0.68777349 1 +",-154.25069416666665 +188,C-72744-8833-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46452000 +_cell_length_b 3.38025000 +_cell_length_c 6.32351000 +_cell_angle_alpha 114.29511000 +_cell_angle_beta 101.44469000 +_cell_angle_gamma 111.14500000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.88411907 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88661925 0.20449420 0.91832002 1 + C C1 1 1.20015330 0.55262321 0.19333416 1 + C C2 1 0.93002459 0.68885008 0.51808718 1 + C C3 1 0.23998221 0.03594423 -0.20705443 1 + C C4 1 0.21420677 0.38225358 0.39255099 1 + C C5 1 0.91577238 0.85940840 0.31866249 1 +",-154.16237916666668 +5670,C-92140-8673-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43054000 +_cell_length_b 3.41586000 +_cell_length_c 5.90350000 +_cell_angle_alpha 97.59648000 +_cell_angle_beta 87.61280000 +_cell_angle_gamma 115.28277000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.92326270 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44200694 0.58552988 0.22720759 1 + C C1 1 -0.00294395 0.69689054 0.33926317 1 + C C2 1 0.77521233 0.25218707 0.89387671 1 + C C3 1 0.33044899 0.36355132 1.00592807 1 + C C4 1 0.66385066 1.03023335 0.67259405 1 + C C5 1 1.10861400 0.91886910 0.56054269 1 +",-154.462729 +3626,C-40142-1323-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46734000 +_cell_length_b 3.36272000 +_cell_length_c 5.75110000 +_cell_angle_alpha 96.73934000 +_cell_angle_beta 115.19773000 +_cell_angle_gamma 68.84273000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.22852671 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.65777792 0.17384099 0.58232768 1 + C C1 1 0.19687809 0.34620413 0.70712589 1 + C C2 1 0.82902662 0.03822983 0.18563463 1 + C C3 1 0.42433420 0.09346192 0.30856509 1 + C C4 1 0.59482329 -0.04062521 0.91174279 1 + C C5 1 0.05572737 0.78700193 0.78672132 1 +",-154.14058633333337 +9806,C-130505-1819-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48292000 +_cell_length_b 3.74814000 +_cell_length_c 3.84067000 +_cell_angle_alpha 90.03903000 +_cell_angle_beta 89.98924000 +_cell_angle_gamma 89.99559000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.74254021 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60219888 0.81140957 0.25122901 1 + C C1 1 0.10218366 0.04001011 0.25086636 1 + C C2 1 0.60217999 0.54342962 -0.04323965 1 + C C3 1 0.60210377 0.54385280 0.54570881 1 + C C4 1 0.10227877 0.30756688 0.95638657 1 + C C5 1 1.10220254 0.30799006 0.54533502 1 +",-154.15865866666667 +641,C-53832-8784-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44197000 +_cell_length_b 7.13598000 +_cell_length_c 5.24597000 +_cell_angle_alpha 89.46769000 +_cell_angle_beta 89.93582000 +_cell_angle_gamma 109.93125000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 85.93530539 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55505297 0.28281338 0.03484458 1 + C C1 1 0.85723063 0.08280603 0.38906257 1 + C C2 1 0.92784787 0.15345984 0.65738885 1 + C C3 1 0.62530253 0.85292077 0.95245363 1 + C C4 1 0.33739024 0.56151285 0.83452887 1 + C C5 1 0.15526063 0.88234108 1.07678682 1 + C C6 1 0.03984498 0.76573661 0.53105893 1 + C C7 1 0.23909450 0.46893661 0.34693589 1 + C C8 1 0.52976101 0.75514596 0.69888771 1 + C C9 1 0.22624130 0.95261187 0.34537462 1 + C C10 1 0.45691326 0.18234840 0.78201266 1 + C C11 1 1.04184730 0.26975211 0.20381729 1 + C C12 1 0.75170288 0.47897340 0.90460460 1 + C C13 1 0.83781250 0.56547360 0.39081670 1 +",-154.18884714285716 +320,C-170378-1288-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.64714000 +_cell_length_b 2.44644000 +_cell_length_c 8.95492000 +_cell_angle_alpha 114.18580000 +_cell_angle_beta 103.56808000 +_cell_angle_gamma 70.37593000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 68.21439152 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.80998416 0.68230110 0.12456845 1 + C C1 1 0.96169631 0.51723590 0.73157176 1 + C C2 1 0.67708324 0.48112276 0.94687425 1 + C C3 1 0.08558316 1.41138907 0.37044764 1 + C C4 1 0.17411294 -0.01452492 0.44935906 1 + C C5 1 0.52943657 0.67488266 0.69246958 1 + C C6 1 0.02722643 0.14912303 0.84176601 1 + C C7 1 0.45947309 -0.00900389 0.88082314 1 + C C8 1 0.31122104 0.18526824 0.62664695 1 + C C9 1 0.89676596 0.25769815 0.20374735 1 +",-154.285483 +1043,C-130548-3221-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.99430000 +_cell_length_b 2.42866000 +_cell_length_c 8.12864000 +_cell_angle_alpha 112.20051000 +_cell_angle_beta 117.13955000 +_cell_angle_gamma 100.75398000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.83947312 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.06419944 0.58220126 0.43740780 1 + C C1 1 0.84180660 1.24938776 0.21542154 1 + C C2 1 0.73061084 0.58192591 0.10416732 1 + C C3 1 0.39885035 0.58260331 0.77075120 1 + C C4 1 0.50997043 0.24994712 0.88222256 1 + C C5 1 0.17548322 0.24967134 0.54873928 1 +",-154.429763 +2015,C-136210-9760-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37677000 +_cell_length_b 2.46771000 +_cell_length_c 5.23217000 +_cell_angle_alpha 89.97909000 +_cell_angle_beta 90.50247000 +_cell_angle_gamma 111.38481000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.59565560 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30566037 0.91298092 -0.08285756 1 + C C1 1 0.18455039 0.35593104 0.31633976 1 + C C2 1 0.00819831 -0.23187305 0.44156522 1 + C C3 1 0.25713916 0.38896134 1.04167772 1 + C C4 1 0.56289630 0.54376042 0.51823653 1 + C C5 1 0.38517117 0.95476654 0.64320234 1 +",-154.151305 +5603,C-53828-4519-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42376000 +_cell_length_b 4.19802000 +_cell_length_c 4.85776000 +_cell_angle_alpha 90.81879000 +_cell_angle_beta 119.85029000 +_cell_angle_gamma 89.90957000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.86480027 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73332151 0.75313563 0.94065610 1 + C C1 1 0.26488481 0.59783339 -0.02830875 1 + C C2 1 0.67500275 0.10087267 0.88101235 1 + C C3 1 0.32746112 0.16206673 0.53366094 1 + C C4 1 0.67171406 0.18862457 0.37817953 1 + C C5 1 0.32439316 0.25011130 0.03115542 1 +",-154.2871525 +8632,C-170916-5949-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.69530000 +_cell_length_b 4.30129000 +_cell_length_c 4.78554000 +_cell_angle_alpha 116.36042000 +_cell_angle_beta 104.79708000 +_cell_angle_gamma 54.04323000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 55.16711862 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.07454307 0.33869592 0.40690790 1 + C C1 1 0.93234098 0.35248340 1.09344018 1 + C C2 1 0.82489811 0.80575751 0.62066178 1 + C C3 1 0.82566814 0.27692207 0.56468719 1 + C C4 1 0.71795096 0.73034839 0.09259195 1 + C C5 1 0.07173491 1.02412338 0.77883396 1 + C C6 1 0.57650674 0.74354887 0.77832438 1 + C C7 1 0.57906139 0.05841936 0.40631116 1 +",-154.09219125 +4747,C-28213-8691-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49085000 +_cell_length_b 3.59293000 +_cell_length_c 4.35142000 +_cell_angle_alpha 84.30533000 +_cell_angle_beta 106.61977000 +_cell_angle_gamma 110.29268000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99985810 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.52133144 0.40939550 0.12059353 1 + C C1 1 0.43904249 0.03833968 0.32623541 1 + C C2 1 0.33232779 0.40899741 0.74426176 1 + C C3 1 0.14984514 0.66842546 0.12023512 1 + C C4 1 -0.03808713 0.66813013 0.74426186 1 + C C5 1 1.04439128 1.03802742 0.53854601 1 +",-154.1945785 +498,C-40134-7379-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43247000 +_cell_length_b 3.88638000 +_cell_length_c 4.79270000 +_cell_angle_alpha 94.93404000 +_cell_angle_beta 73.60544000 +_cell_angle_gamma 88.30302000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.23566820 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21305684 0.43918125 0.25717945 1 + C C1 1 -0.12122550 0.77468918 0.92528754 1 + C C2 1 0.99184200 0.99379649 0.70075145 1 + C C3 1 0.54581415 1.10740180 0.59137938 1 + C C4 1 0.65888164 0.32650911 0.36684330 1 + C C5 1 0.32459931 0.66201704 0.03495138 1 +",-154.46116266666667 +3593,C-90858-8157-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.45920000 +_cell_length_b 4.27025000 +_cell_length_c 4.20658000 +_cell_angle_alpha 60.66386000 +_cell_angle_beta 50.43425000 +_cell_angle_gamma 74.88681000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 53.67353076 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.01536487 0.60462543 0.81931305 1 + C C1 1 0.43169301 0.68308985 0.60264470 1 + C C2 1 0.87767646 0.92708021 0.56735033 1 + C C3 1 0.06265237 -0.07027266 0.11136804 1 + C C4 1 0.91763939 0.26544436 0.55663256 1 + C C5 1 0.46131960 0.84842124 0.78403641 1 + C C6 1 0.83045110 0.60205077 0.27515752 1 + C C7 1 0.97556610 0.26641200 0.82980489 1 +",-154.0854775 +4997,C-176689-6597-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47926000 +_cell_length_b 3.68895000 +_cell_length_c 4.89344000 +_cell_angle_alpha 87.23293000 +_cell_angle_beta 120.46652000 +_cell_angle_gamma 70.38946000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99782992 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.54956598 0.36937239 0.75781396 1 + C C1 1 0.16715526 0.73016643 0.05536523 1 + C C2 1 1.04248772 0.12840798 0.13017863 1 + C C3 1 0.59562702 0.28512787 0.26163391 1 + C C4 1 0.99632505 0.21239360 0.62666860 1 + C C5 1 0.42578606 0.76737293 0.83279546 1 +",-154.31402483333332 +9778,C-106842-844-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.30235000 +_cell_length_b 4.32522000 +_cell_length_c 6.17710000 +_cell_angle_alpha 86.10856000 +_cell_angle_beta 95.48332000 +_cell_angle_gamma 120.33857000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 75.77917076 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40976378 0.65958247 0.15065474 1 + C C1 1 0.41255671 0.86259577 0.54222526 1 + C C2 1 0.47133389 0.32775743 0.14572678 1 + C C3 1 0.40066100 0.16120947 0.93775219 1 + C C4 1 0.71142814 0.83489636 0.36491092 1 + C C5 1 0.11834545 0.18391614 0.33094363 1 + C C6 1 -0.04811246 0.44371208 0.25580451 1 + C C7 1 0.90196134 0.59866106 0.44752038 1 + C C8 1 0.44143535 0.85526261 -0.05585015 1 + C C9 1 0.41112319 0.36165461 0.75003538 1 + C C10 1 0.44641823 0.69708619 0.75575564 1 + C C11 1 0.46873718 0.25070701 0.53919063 1 +",-154.13921 +7645,C-34639-131-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43751000 +_cell_length_b 5.65525000 +_cell_length_c 7.45909000 +_cell_angle_alpha 80.57557000 +_cell_angle_beta 99.42295000 +_cell_angle_gamma 90.03449000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 100.02872232 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56664258 0.92929734 0.54221966 1 + C C1 1 0.11084270 0.79394600 0.62827076 1 + C C2 1 0.09279063 0.54117591 0.58864989 1 + C C3 1 0.90908037 0.42772434 0.22677694 1 + C C4 1 0.55297025 0.43431019 0.51075475 1 + C C5 1 0.81265695 0.06358736 1.03694310 1 + C C6 1 0.18543920 0.40587079 0.76980550 1 + C C7 1 1.26425259 0.49988944 0.93475028 1 + C C8 1 0.81481555 0.38682770 1.03922488 1 + C C9 1 0.45371465 0.43640968 0.31458925 1 + C C10 1 0.61217543 0.16010864 0.62458595 1 + C C11 1 0.26049273 0.99759368 0.92908990 1 + C C12 1 0.21836732 0.76485175 0.84911831 1 + C C13 1 0.17356130 0.16455035 0.74685863 1 + C C14 1 0.91286297 0.97040686 0.23838518 1 + C C15 1 0.46064978 -0.04753093 0.33418643 1 +",-154.087675625 +4617,C-152575-7588-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45776000 +_cell_length_b 3.19428000 +_cell_length_c 9.57269000 +_cell_angle_alpha 97.38973000 +_cell_angle_beta 82.63962000 +_cell_angle_gamma 67.38972000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 67.49416749 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79200178 0.29757703 0.26586450 1 + C C1 1 0.36786409 0.22979111 0.18221053 1 + C C2 1 0.28329949 0.52170542 0.05575231 1 + C C3 1 0.55969489 1.09008333 0.93204547 1 + C C4 1 0.29225716 0.85454916 0.70499814 1 + C C5 1 -0.12265067 0.75951383 0.62951507 1 + C C6 1 1.04418769 0.56969114 0.48579504 1 + C C7 1 0.13463146 0.02391986 0.84860238 1 + C C8 1 0.63158084 0.47166671 0.40958444 1 + C C9 1 0.64397527 0.79736532 1.05831391 1 +",-154.278957 +3591,C-13900-9247-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.99856000 +_cell_length_b 4.24683000 +_cell_length_c 4.19934000 +_cell_angle_alpha 119.32644000 +_cell_angle_beta 90.38817000 +_cell_angle_gamma 111.43200000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.24686946 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63552326 0.76829577 0.65174859 1 + C C1 1 -0.03112397 0.10172530 0.31850233 1 + C C2 1 0.30206158 0.43510325 0.65268426 1 + C C3 1 -0.03094354 0.10123077 0.98565242 1 + C C4 1 0.30256652 0.43446989 0.98465068 1 + C C5 1 0.63531055 0.76844231 0.31946773 1 +",-154.42320833333335 +646,C-13925-8845-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46929000 +_cell_length_b 3.23661000 +_cell_length_c 5.17669000 +_cell_angle_alpha 87.29405000 +_cell_angle_beta 89.99759000 +_cell_angle_gamma 67.59620000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 38.20011856 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24360881 0.20962534 0.85459180 1 + C C1 1 0.43672138 0.82675250 0.07450475 1 + C C2 1 0.07425370 0.54951836 0.07223897 1 + C C3 1 0.74390133 0.20915859 0.70149807 1 + C C4 1 0.26762515 0.16648402 0.29384794 1 + C C5 1 0.76741953 1.16680470 0.44692207 1 +",-154.25292716666667 +8612,C-47640-4572-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48699000 +_cell_length_b 3.51624000 +_cell_length_c 4.97446000 +_cell_angle_alpha 89.98640000 +_cell_angle_beta 90.02103000 +_cell_angle_gamma 90.00401000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.50092076 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.54416217 0.59128162 0.93228764 1 + C C1 1 0.54424117 0.59126740 0.43227306 1 + C C2 1 0.04416938 0.84185707 0.93229711 1 + C C3 1 0.54425047 0.34181445 0.18230053 1 + C C4 1 0.54415002 0.34189187 0.68230227 1 + C C5 1 0.04415559 0.09128498 0.68228284 1 + C C6 1 0.04425738 0.09126326 0.18228128 1 + C C7 1 0.04424002 0.84185965 0.43229287 1 +",-154.55254125 +4634,C-41264-888-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42500000 +_cell_length_b 4.20501000 +_cell_length_c 4.86541000 +_cell_angle_alpha 89.69686000 +_cell_angle_beta 119.97517000 +_cell_angle_gamma 89.86554000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.97582016 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25942931 -0.09061940 0.83417945 1 + C C1 1 0.26230207 0.99528574 0.33755126 1 + C C2 1 0.91204441 0.84686640 0.48697871 1 + C C3 1 -0.14854327 0.49880500 0.42780854 1 + C C4 1 0.32121660 0.34318250 0.39781310 1 + C C5 1 0.91537147 0.93519656 -0.01016966 1 +",-154.295626 +9964,C-76038-158-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43078000 +_cell_length_b 3.09868000 +_cell_length_c 8.01890000 +_cell_angle_alpha 93.02732000 +_cell_angle_beta 105.06743000 +_cell_angle_gamma 83.43432000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.92421147 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27558158 0.22998860 0.82486991 1 + C C1 1 0.44132331 0.06280810 -0.00893638 1 + C C2 1 0.69151715 0.31366708 0.74127236 1 + C C3 1 1.02539000 0.98273587 0.07532358 1 + C C4 1 0.77520127 0.74566446 0.32737223 1 + C C5 1 0.19105213 0.82565581 0.24299201 1 + C C6 1 0.94131979 0.57421593 0.49289378 1 + C C7 1 0.52548277 0.48961295 0.57647242 1 +",-154.45169875 +988,C-34643-7107-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48720000 +_cell_length_b 4.06173000 +_cell_length_c 4.69299000 +_cell_angle_alpha 106.03009000 +_cell_angle_beta 89.99709000 +_cell_angle_gamma 90.00534000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.56669798 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38801331 0.82572484 0.11231173 1 + C C1 1 0.88814628 0.25260137 0.88320077 1 + C C2 1 -0.11203424 0.59309231 0.46558080 1 + C C3 1 1.38804051 0.79425061 0.57964611 1 + C C4 1 0.38830012 0.05959603 0.42072305 1 + C C5 1 0.88827072 0.26070388 0.53492281 1 + C C6 1 0.38797022 0.02745001 0.88801441 1 + C C7 1 -0.11200772 0.60099656 0.11736063 1 +",-154.362585 +2198,C-90863-258-62,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43067000 +_cell_length_b 4.01816000 +_cell_length_c 6.68828000 +_cell_angle_alpha 107.68342000 +_cell_angle_beta 112.46028000 +_cell_angle_gamma 89.17931000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.13053366 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46988633 0.70215569 0.46613050 1 + C C1 1 0.71984280 0.20219813 0.21608491 1 + C C2 1 0.80186612 0.37034366 0.79819596 1 + C C3 1 1.05198658 0.87018259 0.54836965 1 + C C4 1 0.21976586 0.20231676 0.71595680 1 + C C5 1 0.30203369 0.37012048 0.29842222 1 + C C6 1 -0.03028124 0.70237887 -0.03409577 1 + C C7 1 0.55190964 0.87030123 0.04824154 1 +",-154.457595 +7323,C-106079-687-70,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47724000 +_cell_length_b 6.99908000 +_cell_length_c 8.52802000 +_cell_angle_alpha 107.12307000 +_cell_angle_beta 92.87543000 +_cell_angle_gamma 92.26928000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C24 +_cell_volume 140.90113364 +_cell_formula_units_Z 24 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81671542 0.09900125 0.62117844 1 + C C1 1 0.63644739 0.76315582 0.47693616 1 + C C2 1 0.52856316 0.61998911 0.74708013 1 + C C3 1 0.07188916 0.67838754 0.09006460 1 + C C4 1 0.65068331 -0.02920662 0.43661383 1 + C C5 1 0.05406480 0.04385702 0.19214617 1 + C C6 1 0.48315675 0.40442779 0.67892672 1 + C C7 1 0.05141129 0.36201341 0.05385045 1 + C C8 1 0.54187828 0.48996980 0.85533792 1 + C C9 1 0.05558072 0.49740279 -0.05140144 1 + C C10 1 1.05983885 0.28040332 0.42908716 1 + C C11 1 0.99109086 0.91172041 0.89515096 1 + C C12 1 0.02157022 0.86133787 0.05836163 1 + C C13 1 1.04255786 0.73036101 0.74118431 1 + C C14 1 0.46860155 0.03943027 -0.11990274 1 + C C15 1 0.56795339 0.34372593 0.35144206 1 + C C16 1 1.11722645 0.04156375 0.36596878 1 + C C17 1 0.53484067 0.23395556 0.03365554 1 + C C18 1 0.60411673 0.56167559 0.32418656 1 + C C19 1 0.95974891 0.30634546 0.60647781 1 + C C20 1 0.15694276 0.80036750 0.59058635 1 + C C21 1 0.55439836 0.16861171 0.18445360 1 + C C22 1 1.08561280 0.55643565 0.21552504 1 + C C23 1 0.32735420 0.03278695 0.69265205 1 +",-154.08993666666666 +2400,C-141065-1801-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48683000 +_cell_length_b 4.30387000 +_cell_length_c 4.30384000 +_cell_angle_alpha 131.80294000 +_cell_angle_beta 106.79584000 +_cell_angle_gamma 73.20536000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.57231385 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.92523340 0.58829699 0.42580448 1 + C C1 1 1.09177552 0.17150896 0.34235059 1 + C C2 1 0.75831661 0.50483918 1.00901939 1 + C C3 1 0.59177449 0.92162722 0.09247328 1 + C C4 1 0.42524266 0.83817251 0.67568132 1 + C C5 1 0.25830735 0.25496366 0.75914255 1 +",-154.54030783333334 +8185,C-53836-3159-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.74048000 +_cell_length_b 4.80994000 +_cell_length_c 4.80762000 +_cell_angle_alpha 44.23486000 +_cell_angle_beta 87.67411000 +_cell_angle_gamma 88.02625000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.17055166 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81805418 0.44786209 0.55791514 1 + C C1 1 0.81774857 0.82958613 0.17630409 1 + C C2 1 0.81813142 -0.11216532 0.61717331 1 + C C3 1 0.81816598 0.10159476 0.21225651 1 + C C4 1 0.81814843 0.48327046 0.83062782 1 + C C5 1 0.81791132 0.04310027 0.77147462 1 +",-154.08521483333334 +1482,C-106833-6336-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50520000 +_cell_length_b 4.25075000 +_cell_length_c 4.80814000 +_cell_angle_alpha 116.20636000 +_cell_angle_beta 89.93611000 +_cell_angle_gamma 90.10420000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.93863856 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58440414 0.74635154 0.74961900 1 + C C1 1 0.08427808 -0.15462934 -0.05350417 1 + C C2 1 0.58387349 0.72066605 0.43005984 1 + C C3 1 0.08325586 0.47820166 0.94633359 1 + C C4 1 0.08352888 0.50498594 0.26667056 1 + C C5 1 0.58346380 0.08676435 0.43023707 1 + C C6 1 1.08385652 0.13875235 0.26652600 1 + C C7 1 0.58328283 0.38025274 0.74953092 1 +",-154.2529525 +4889,C-73657-5503-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48183000 +_cell_length_b 3.66758000 +_cell_length_c 5.57179000 +_cell_angle_alpha 70.73719000 +_cell_angle_beta 77.12091000 +_cell_angle_gamma 90.00791000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.52257927 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39377795 0.42833443 0.68766909 1 + C C1 1 0.78489352 0.81597725 0.91160359 1 + C C2 1 0.66164670 0.43311652 0.15485568 1 + C C3 1 0.28498853 0.05513703 0.91133628 1 + C C4 1 -0.10617295 0.66725968 0.68742461 1 + C C5 1 1.16169890 0.19447500 0.15480498 1 + C C6 1 0.54848057 0.58251846 0.37898023 1 + C C7 1 0.04843209 0.82077354 0.37901744 1 +",-154.24501875 +6403,C-193936-350-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48154000 +_cell_length_b 3.68918000 +_cell_length_c 4.84087000 +_cell_angle_alpha 122.57164000 +_cell_angle_beta 75.14734000 +_cell_angle_gamma 109.67322000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00928488 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40102352 0.45190537 0.00969662 1 + C C1 1 -0.11853332 0.63398072 0.23119239 1 + C C2 1 0.62590378 0.69114198 0.80288503 1 + C C3 1 0.65967344 0.39485207 0.43783310 1 + C C4 1 0.08135975 0.10721378 0.30690738 1 + C C5 1 1.20445884 -0.02147673 0.93357698 1 +",-154.3125605 +9767,C-92134-5968-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48224000 +_cell_length_b 3.72842000 +_cell_length_c 4.58448000 +_cell_angle_alpha 90.02330000 +_cell_angle_beta 122.78127000 +_cell_angle_gamma 89.99150000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.67157096 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60705606 0.28052366 0.38545114 1 + C C1 1 0.10697053 1.04260761 0.38530134 1 + C C2 1 0.01633331 0.28031141 0.79443685 1 + C C3 1 0.80959568 0.77627677 0.08959171 1 + C C4 1 0.30980060 0.54647597 0.08976631 1 + C C5 1 0.51602553 0.04246869 0.79424535 1 +",-154.15116316666666 +2742,C-92154-4888-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.23429000 +_cell_length_b 2.47287000 +_cell_length_c 6.10854000 +_cell_angle_alpha 101.64966000 +_cell_angle_beta 111.93065000 +_cell_angle_gamma 112.55787000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 38.30481753 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.06384852 0.33198509 0.14982909 1 + C C1 1 0.64242388 0.72981888 0.36861270 1 + C C2 1 0.05398865 0.64056182 0.77781699 1 + C C3 1 0.79449398 0.38231851 0.52144652 1 + C C4 1 0.20702896 0.29397384 0.93073290 1 + C C5 1 0.78615212 0.69300696 0.14971250 1 +",-154.25466616666668 +1641,C-13889-6847-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.94569000 +_cell_length_b 4.19183000 +_cell_length_c 4.43638000 +_cell_angle_alpha 112.18503000 +_cell_angle_beta 101.33091000 +_cell_angle_gamma 58.29699000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.15525961 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46299283 0.15695608 0.73535321 1 + C C1 1 0.48965817 0.42626178 1.04536244 1 + C C2 1 0.11147213 0.80922358 0.04584275 1 + C C3 1 0.89904736 0.21235710 0.23522709 1 + C C4 1 0.84050152 0.77397140 0.73488547 1 + C C5 1 1.05345758 0.37087096 0.54533704 1 +",-154.12640866666666 +8326,C-41262-9862-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49184000 +_cell_length_b 4.35130000 +_cell_length_c 3.59360000 +_cell_angle_alpha 84.31101000 +_cell_angle_beta 110.28243000 +_cell_angle_gamma 106.60292000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.02472108 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.98599250 0.32446545 0.60608622 1 + C C1 1 0.27499782 0.53036913 -0.02344702 1 + C C2 1 0.35769046 0.32481973 0.34750347 1 + C C3 1 0.88025920 0.74269487 -0.02380652 1 + C C4 1 0.16828863 0.94844667 0.34715558 1 + C C5 1 0.79732610 0.94831376 0.60580288 1 +",-154.19772633333335 \ No newline at end of file diff --git a/data/ocp/val.csv b/data/ocp/val.csv new file mode 100644 index 000000000..73fab114d --- /dev/null +++ b/data/ocp/val.csv @@ -0,0 +1,16472 @@ +,material_id,cif,energy_per_atom +2649,C-148264-7891-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48442000 +_cell_length_b 3.82397000 +_cell_length_c 5.98106000 +_cell_angle_alpha 120.34611000 +_cell_angle_beta 78.04820000 +_cell_angle_gamma 108.96027000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.31214527 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55960569 0.91296846 0.96734457 1 + C C1 1 -0.05100441 -0.20340566 0.07354088 1 + C C2 1 0.32074671 0.21342041 0.74557987 1 + C C3 1 0.28329421 -0.14011865 0.46598596 1 + C C4 1 0.52287208 0.55943895 0.68772460 1 + C C5 1 0.77493588 0.28459484 0.91073721 1 + C C6 1 0.89352450 -0.02434117 0.35977126 1 + C C7 1 1.06854384 0.48804132 0.52246945 1 +",-154.223695 +3587,C-130499-1826-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.89060000 +_cell_length_b 3.63590000 +_cell_length_c 4.81917000 +_cell_angle_alpha 112.10185000 +_cell_angle_beta 93.24400000 +_cell_angle_gamma 107.33042000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.97479101 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45394228 0.24907323 0.60843244 1 + C C1 1 0.45264853 0.62906740 0.60777971 1 + C C2 1 0.44727613 0.59311715 0.30004157 1 + C C3 1 0.44908388 0.18712333 0.10821224 1 + C C4 1 0.45089841 0.03507314 0.79946885 1 + C C5 1 0.44652468 -0.02682335 0.29920659 1 +",-154.13165216666667 +8922,C-34635-9264-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48342000 +_cell_length_b 3.99972000 +_cell_length_c 7.50521000 +_cell_angle_alpha 96.62688000 +_cell_angle_beta 99.47775000 +_cell_angle_gamma 108.08889000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.78594582 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.03242347 0.13701408 0.25676218 1 + C C1 1 0.26015219 0.20361742 0.76635980 1 + C C2 1 0.61338574 0.98739178 0.68958851 1 + C C3 1 0.80957122 0.66817442 0.41057537 1 + C C4 1 1.10265859 0.73434766 0.92164692 1 + C C5 1 0.93097415 0.24400064 0.07122086 1 + C C6 1 0.31621725 0.12305230 0.96266531 1 + C C7 1 0.13902110 0.62705762 0.10625101 1 + C C8 1 0.75349451 0.74830060 0.21444254 1 + C C9 1 0.45630582 0.88363121 0.48748291 1 + C C10 1 -0.42349665 0.23966340 0.37316424 1 + C C11 1 0.49288555 0.63120507 0.80514595 1 +",-154.25491833333334 +9892,C-57111-4456-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50075000 +_cell_length_b 5.04877000 +_cell_length_c 6.62330000 +_cell_angle_alpha 123.43969000 +_cell_angle_beta 96.05694000 +_cell_angle_gamma 92.02550000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.94994185 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25079884 0.80818903 0.87964911 1 + C C1 1 0.57205197 0.29344857 0.70396534 1 + C C2 1 0.35983197 0.31305561 0.28605250 1 + C C3 1 0.40164990 0.93542241 0.50949447 1 + C C4 1 0.29488495 0.42866374 0.10348482 1 + C C5 1 -0.11879705 0.80930327 0.56399501 1 + C C6 1 0.33254947 0.78897928 0.24521756 1 + C C7 1 0.77303117 0.93457271 0.82510112 1 + C C8 1 0.31829552 0.95198515 0.14308821 1 + C C9 1 0.73169498 0.28806107 0.94217184 1 + C C10 1 0.07851485 0.45019711 0.68523717 1 + C C11 1 0.92198473 0.45521975 0.44721315 1 +",-154.12753999999998 +9845,C-47660-7998-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.32211000 +_cell_length_b 3.91446000 +_cell_length_c 3.78642000 +_cell_angle_alpha 91.80922000 +_cell_angle_beta 96.03070000 +_cell_angle_gamma 105.82015000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.01895785 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34902803 0.79019650 0.83757023 1 + C C1 1 0.07339330 1.00550593 0.29315188 1 + C C2 1 0.40341085 0.38793731 0.30351279 1 + C C3 1 0.77572304 0.05562924 0.95989110 1 + C C4 1 0.59043435 0.56724194 0.66805696 1 + C C5 1 0.72354663 0.40722653 0.01574744 1 + C C6 1 0.15361381 0.64548625 1.14745721 1 + C C7 1 -0.02532080 0.89955370 0.65597457 1 +",-154.08110125 +3497,C-170350-1491-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26254000 +_cell_length_b 3.63531000 +_cell_length_c 3.27822000 +_cell_angle_alpha 75.36134000 +_cell_angle_beta 80.81749000 +_cell_angle_gamma 75.45741000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.22115181 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.96505380 0.41637727 0.25025324 1 + C C1 1 0.60307934 0.41620243 0.61096059 1 + C C2 1 0.33669191 0.79778028 0.66485695 1 + C C3 1 0.39204500 0.17926066 0.39918065 1 + C C4 1 0.02050844 0.79817602 -0.01736585 1 + C C5 1 0.75293881 0.17989044 0.03724502 1 +",-154.20185033333334 +8008,C-76016-983-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52410000 +_cell_length_b 4.36787000 +_cell_length_c 5.29921000 +_cell_angle_alpha 126.23834000 +_cell_angle_beta 94.22571000 +_cell_angle_gamma 94.15302000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.50316206 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34589620 0.03065685 0.81215638 1 + C C1 1 0.38574583 0.35198984 0.42674669 1 + C C2 1 0.54683201 0.42820521 -0.05838569 1 + C C3 1 0.59899976 0.53184852 0.75749297 1 + C C4 1 -0.15184954 1.10347932 0.27095070 1 + C C5 1 0.30705936 0.73114203 0.44628972 1 + C C6 1 0.76993957 0.74984399 0.28512971 1 + C C7 1 0.82558311 -0.06675136 -0.07850939 1 +",-154.07819 +2710,C-28240-2315-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.86054000 +_cell_length_b 4.25509000 +_cell_length_c 3.28269000 +_cell_angle_alpha 78.42477000 +_cell_angle_beta 119.53058000 +_cell_angle_gamma 107.36522000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.68768149 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61088944 0.39611156 0.34229308 1 + C C1 1 0.34079017 0.08876224 0.37630797 1 + C C2 1 0.99331801 0.39657458 -0.27698244 1 + C C3 1 0.95849747 0.08782684 0.99423670 1 + C C4 1 0.55423520 0.89678426 0.78101905 1 + C C5 1 0.39753270 0.58791032 -0.06270116 1 +",-154.11743183333334 +5644,C-170366-7168-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47268000 +_cell_length_b 3.23370000 +_cell_length_c 6.12938000 +_cell_angle_alpha 57.76137000 +_cell_angle_beta 78.33668000 +_cell_angle_gamma 67.49159000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 38.29628173 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35251217 0.14051364 0.36868150 1 + C C1 1 0.67124428 0.12931198 0.74047664 1 + C C2 1 0.35340429 0.39531590 0.11223771 1 + C C3 1 0.85201538 0.98810170 0.52149285 1 + C C4 1 0.85380764 0.54761886 0.95917249 1 + C C5 1 0.03276523 0.40638142 0.74079091 1 +",-154.25429333333332 +10134,C-41268-3496-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47958000 +_cell_length_b 3.68891000 +_cell_length_c 4.89326000 +_cell_angle_alpha 92.82778000 +_cell_angle_beta 120.43739000 +_cell_angle_gamma 109.62086000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99704167 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39032185 0.32955208 1.03694372 1 + C C1 1 0.79212497 0.40117683 0.40204307 1 + C C2 1 -0.03826826 0.88432373 0.83071783 1 + C C3 1 0.83777737 0.48612108 0.90560586 1 + C C4 1 0.22078606 0.84635388 0.60840035 1 + C C5 1 0.34492691 0.24416091 0.53292206 1 +",-154.315255 +6429,C-141033-8048-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.16074000 +_cell_length_b 4.05336000 +_cell_length_c 4.18902000 +_cell_angle_alpha 108.14530000 +_cell_angle_beta 99.30239000 +_cell_angle_gamma 58.88617000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.66255433 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.72271776 0.83223592 0.35898632 1 + C C1 1 -0.21770842 0.27122469 0.86018110 1 + C C2 1 0.37663049 0.48533916 0.67066038 1 + C C3 1 0.99762084 0.86773778 0.67079754 1 + C C4 1 0.34482551 0.21470905 0.35864624 1 + C C5 1 0.93812213 0.42860100 0.16956021 1 +",-154.10564966666666 +9997,C-41290-3170-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.68959000 +_cell_length_b 4.81697000 +_cell_length_c 5.47400000 +_cell_angle_alpha 131.83882000 +_cell_angle_beta 118.44041000 +_cell_angle_gamma 85.39766000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.30112238 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82216109 0.29343033 0.83495893 1 + C C1 1 0.26332501 0.23514319 0.27532348 1 + C C2 1 0.20706190 0.67644997 0.21834441 1 + C C3 1 0.47627389 0.63955286 0.48823708 1 + C C4 1 0.42005800 0.08111434 0.43149767 1 + C C5 1 0.86145062 0.02245882 -0.12812528 1 +",-154.11072316666667 +8845,C-193946-2107-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46241000 +_cell_length_b 3.39398000 +_cell_length_c 6.10676000 +_cell_angle_alpha 110.81737000 +_cell_angle_beta 101.58078000 +_cell_angle_gamma 111.32435000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.12378699 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.32870649 0.48062460 1.01953989 1 + C C1 1 0.70454702 0.03626146 0.21656603 1 + C C2 1 0.47601448 0.17932761 0.61774279 1 + C C3 1 0.23550604 0.97350495 0.34251570 1 + C C4 1 -0.13900501 0.41930350 0.14591884 1 + C C5 1 0.08637018 0.27293779 0.74432115 1 +",-154.16504516666666 +4161,C-172943-9308-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.25001000 +_cell_length_b 3.63330000 +_cell_length_c 3.28538000 +_cell_angle_alpha 104.64201000 +_cell_angle_beta 80.86630000 +_cell_angle_gamma 104.45991000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.15593619 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88042681 0.31387889 0.63241720 1 + C C1 1 0.61150565 0.93211919 0.68527322 1 + C C2 1 0.29642200 -0.06897846 0.00451603 1 + C C3 1 0.66801321 0.55086326 0.41829363 1 + C C4 1 0.02968990 0.54952655 0.05763720 1 + C C5 1 1.24085443 0.31250837 0.27145713 1 +",-154.19155783333335 +280,C-72728-4135-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48364000 +_cell_length_b 4.59728000 +_cell_length_c 7.40504000 +_cell_angle_alpha 63.84937000 +_cell_angle_beta 47.82725000 +_cell_angle_gamma 74.28344000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.20851232 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38757163 1.00601663 0.40223640 1 + C C1 1 0.52699401 0.25752812 0.01964902 1 + C C2 1 0.59102378 0.87391001 0.08396952 1 + C C3 1 0.12890065 0.79301214 0.83471927 1 + C C4 1 0.98142702 0.20829919 0.30437999 1 + C C5 1 0.79126967 0.77492972 0.25826554 1 + C C6 1 0.77865834 0.34053788 0.62263133 1 + C C7 1 0.84201302 0.95719487 0.68692174 1 + C C8 1 0.24034176 0.42174396 0.87181828 1 + C C9 1 0.57800293 0.43914148 0.44839021 1 +",-154.385817 +7034,C-148219-4273-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43041000 +_cell_length_b 4.00680000 +_cell_length_c 6.19713000 +_cell_angle_alpha 70.80483000 +_cell_angle_beta 88.96155000 +_cell_angle_gamma 91.57358000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.94848332 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43987491 1.04586925 0.60928877 1 + C C1 1 0.43987252 0.54572609 0.10938154 1 + C C2 1 -0.06004774 0.79739226 0.35808433 1 + C C3 1 0.43975194 0.88146337 0.44178655 1 + C C4 1 0.93997621 0.63319099 0.19066163 1 + C C5 1 -0.06000859 0.13330278 0.69057656 1 + C C6 1 0.43976523 0.38143682 0.94180407 1 + C C7 1 0.93995872 0.29741844 0.85805064 1 +",-154.4673775 +3091,C-184031-5230-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47357000 +_cell_length_b 3.72189000 +_cell_length_c 4.25160000 +_cell_angle_alpha 116.00275000 +_cell_angle_beta 89.97220000 +_cell_angle_gamma 90.08233000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.17950324 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09137156 0.32273872 0.27291167 1 + C C1 1 0.09149790 0.91463192 0.27309249 1 + C C2 1 0.59150873 0.93412896 0.49540806 1 + C C3 1 0.59137643 0.52622368 0.49576779 1 + C C4 1 0.59139475 0.36912712 0.77359405 1 + C C5 1 0.09140044 0.47942479 -0.00507266 1 +",-154.28912983333333 +5437,C-102860-4456-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47413000 +_cell_length_b 3.69686000 +_cell_length_c 6.24511000 +_cell_angle_alpha 75.31537000 +_cell_angle_beta 101.42631000 +_cell_angle_gamma 90.01794000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 54.08494678 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.06183476 0.27910945 0.41520691 1 + C C1 1 0.06178522 0.68673755 0.41436596 1 + C C2 1 0.15429672 -0.09499659 0.59824751 1 + C C3 1 0.49121934 0.84008998 0.27314300 1 + C C4 1 0.72140238 0.83477808 0.73196169 1 + C C5 1 0.49035312 0.24777337 0.27199614 1 + C C6 1 0.83299333 0.69348928 -0.04590197 1 + C C7 1 0.39936553 0.62362267 0.08789648 1 +",-154.2147225 +8058,C-96700-8739-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48270000 +_cell_length_b 3.68848000 +_cell_length_c 4.89597000 +_cell_angle_alpha 113.04103000 +_cell_angle_beta 120.52530000 +_cell_angle_gamma 70.33955000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99959047 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08267070 0.73631331 0.20555970 1 + C C1 1 0.41284488 0.80504520 0.57046102 1 + C C2 1 0.37351572 0.89277635 0.07476234 1 + C C3 1 0.39658136 0.25053463 0.77695314 1 + C C4 1 0.12209966 0.64784656 0.70104452 1 + C C5 1 0.09954658 0.29058794 0.99930380 1 +",-154.31142433333335 +7532,C-148244-5888-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46275000 +_cell_length_b 4.24895000 +_cell_length_c 4.24911000 +_cell_angle_alpha 100.42283000 +_cell_angle_beta 89.99819000 +_cell_angle_gamma 90.01627000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.72945171 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95402452 0.31791029 0.56654081 1 + C C1 1 0.71213773 0.84412376 0.09246799 1 + C C2 1 1.08318587 0.31574283 0.93094065 1 + C C3 1 0.58325195 0.47969411 0.09476276 1 + C C4 1 0.45403489 0.47759946 0.45850547 1 + C C5 1 0.33270427 0.82922762 0.58016249 1 + C C6 1 0.83269739 -0.03376342 0.44408434 1 + C C7 1 0.21207489 0.95159235 0.93271749 1 +",-154.23614875 +472,C-113050-8539-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46403000 +_cell_length_b 7.51474000 +_cell_length_c 5.94335000 +_cell_angle_alpha 99.06812000 +_cell_angle_beta 114.52057000 +_cell_angle_gamma 80.53863000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 98.27197387 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17595357 0.70442897 0.71696788 1 + C C1 1 0.73770554 0.60211196 0.72811114 1 + C C2 1 0.53774862 0.29855039 0.37600780 1 + C C3 1 0.55930086 0.99881856 0.24921820 1 + C C4 1 0.74432496 0.11632231 0.49126312 1 + C C5 1 0.17195745 -0.11975326 0.79999943 1 + C C6 1 0.66111387 0.98999818 0.84458473 1 + C C7 1 -0.36850671 0.79685533 0.22030330 1 + C C8 1 0.39178436 0.33188803 0.74733189 1 + C C9 1 0.07208480 0.53682670 0.03003592 1 + C C10 1 0.89554914 0.07050053 0.12141571 1 + C C11 1 0.73288455 0.40768021 0.62676082 1 + C C12 1 0.61931961 0.41801896 0.01733617 1 + C C13 1 0.14513490 0.70568409 0.18831315 1 + C C14 1 0.88217684 0.28337200 0.21324404 1 + C C15 1 0.40030384 0.12928404 0.65366419 1 +",-154.262339375 +10102,C-13640-2755-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44379000 +_cell_length_b 6.49928000 +_cell_length_c 4.19715000 +_cell_angle_alpha 111.44099000 +_cell_angle_beta 89.93202000 +_cell_angle_gamma 100.79228000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 60.78673611 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08382091 0.54834620 1.11114656 1 + C C1 1 0.61535826 0.60027333 0.64250368 1 + C C2 1 0.10891320 0.58804957 0.47870693 1 + C C3 1 0.62894191 0.63928836 1.00976214 1 + C C4 1 0.74818409 0.88738819 0.09924753 1 + C C5 1 0.30055020 -0.00782448 0.08834080 1 + C C6 1 -0.04413233 0.30016887 0.02169091 1 + C C7 1 0.40213815 0.19520995 0.03240887 1 +",-154.20422625 +3783,C-141022-7340-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47368000 +_cell_length_b 4.23482000 +_cell_length_c 5.45922000 +_cell_angle_alpha 89.95554000 +_cell_angle_beta 90.00568000 +_cell_angle_gamma 90.01400000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.18852871 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51032481 0.71854763 0.20643882 1 + C C1 1 0.01089553 0.20685314 0.20745568 1 + C C2 1 0.01112678 0.06913330 0.94591601 1 + C C3 1 0.51129061 0.04983797 0.57955274 1 + C C4 1 0.01027977 0.54673161 0.29277602 1 + C C5 1 0.01148096 0.20640536 0.68434917 1 + C C6 1 0.51060553 0.84869923 -0.05378654 1 + C C7 1 1.01062414 0.54648631 0.60022346 1 + C C8 1 0.51079649 0.05000423 0.31230553 1 + C C9 1 0.51075029 0.71826582 0.68624572 1 +",-154.354799 +8776,C-40124-9886-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.12022000 +_cell_length_b 5.64826000 +_cell_length_c 4.54986000 +_cell_angle_alpha 90.80269000 +_cell_angle_beta 112.29870000 +_cell_angle_gamma 100.70388000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 72.58312543 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69762816 0.15897782 0.19085491 1 + C C1 1 0.30694634 0.77893268 0.94467932 1 + C C2 1 1.09700847 0.55690551 0.29826890 1 + C C3 1 0.44074819 0.90703878 0.73003316 1 + C C4 1 0.68445179 0.14865301 0.86958657 1 + C C5 1 0.88972784 0.34766450 0.74631401 1 + C C6 1 0.33061866 0.80044650 0.43518254 1 + C C7 1 0.89578131 0.35720388 0.42246925 1 + C C8 1 0.08224728 0.54667818 -0.02330303 1 + C C9 1 0.46060666 0.92869484 0.21946557 1 +",-154.19858 +510,C-130232-8829-68,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46366000 +_cell_length_b 6.25468000 +_cell_length_c 10.92258000 +_cell_angle_alpha 107.30121000 +_cell_angle_beta 110.23599000 +_cell_angle_gamma 87.06985000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C22 +_cell_volume 150.52465128 +_cell_formula_units_Z 22 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22132910 0.31611328 0.70578215 1 + C C1 1 0.66885040 0.85251647 0.32527382 1 + C C2 1 0.69568212 0.47295652 0.40850921 1 + C C3 1 0.45034414 0.71385377 0.18360127 1 + C C4 1 1.22195816 0.91649200 0.81788305 1 + C C5 1 0.79301611 0.37908906 0.06711224 1 + C C6 1 0.81421952 0.98513933 0.88593365 1 + C C7 1 0.03752396 0.15954402 0.57879111 1 + C C8 1 0.51951390 0.35180422 0.26155602 1 + C C9 1 0.82281981 0.75678085 0.10815198 1 + C C10 1 0.81443666 0.38947027 0.77041570 1 + C C11 1 0.36063175 1.12106035 1.16765151 1 + C C12 1 0.28844678 0.54184355 0.47718145 1 + C C13 1 0.45899699 0.69258897 0.61379079 1 + C C14 1 0.41955941 0.46515796 0.15665534 1 + C C15 1 0.44958751 1.08111838 0.51680407 1 + C C16 1 0.63450581 0.55288897 0.98003239 1 + C C17 1 1.04623274 0.76886226 0.68007536 1 + C C18 1 0.89533146 0.12695880 1.02838385 1 + C C19 1 0.80261292 0.99968398 0.11894629 1 + C C20 1 0.01682043 0.51938378 0.90284808 1 + C C21 1 0.25703101 0.92625352 0.38727475 1 +",-154.1220768181818 +3515,C-126183-8981-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42988000 +_cell_length_b 3.57475000 +_cell_length_c 5.27611000 +_cell_angle_alpha 89.31857000 +_cell_angle_beta 82.89812000 +_cell_angle_gamma 81.11663000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.93107935 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10590131 0.03802881 0.45909597 1 + C C1 1 0.54894774 0.14940250 0.57073694 1 + C C2 1 0.77276426 0.70556802 0.12526114 1 + C C3 1 0.43892750 0.37361495 0.79105192 1 + C C4 1 -0.11787242 0.48464210 0.90277158 1 + C C5 1 0.21588261 0.81646143 0.23699964 1 +",-154.43978866666666 +1068,C-57156-2568-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45623000 +_cell_length_b 3.66613000 +_cell_length_c 6.91848000 +_cell_angle_alpha 67.39133000 +_cell_angle_beta 110.81535000 +_cell_angle_gamma 109.60369000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.31088591 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.06998235 0.44687727 0.30432917 1 + C C1 1 0.35669194 0.55322842 0.67862584 1 + C C2 1 1.05290568 0.26304718 0.02121000 1 + C C3 1 0.91524300 0.45884307 0.78485212 1 + C C4 1 0.34284551 0.56513851 0.15847782 1 + C C5 1 0.51656949 1.01524637 0.10812406 1 + C C6 1 0.21611237 0.74784252 0.44169638 1 + C C7 1 0.75371786 0.99645957 0.35469710 1 +",-154.2850525 +10079,C-142742-7620-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47429000 +_cell_length_b 4.28172000 +_cell_length_c 4.80493000 +_cell_angle_alpha 63.51540000 +_cell_angle_beta 75.08198000 +_cell_angle_gamma 89.99867000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.63715204 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33035904 0.87889147 0.31826553 1 + C C1 1 0.08003536 -0.03775751 0.81827942 1 + C C2 1 0.26775374 0.14930237 0.44413036 1 + C C3 1 0.51776467 0.06593588 0.94409728 1 + C C4 1 0.76795524 0.64932852 0.44412696 1 + C C5 1 0.01774063 0.56591710 0.94413889 1 + C C6 1 -0.16987028 0.37887086 0.31830572 1 + C C7 1 0.58003780 0.46225992 0.81829044 1 +",-154.52280625 +6367,C-56473-8976-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42993000 +_cell_length_b 3.88774000 +_cell_length_c 6.59647000 +_cell_angle_alpha 70.95755000 +_cell_angle_beta 97.36214000 +_cell_angle_gamma 96.27529000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.26905748 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77373038 1.04780530 0.68055450 1 + C C1 1 0.77355361 0.71594752 0.84737166 1 + C C2 1 0.27358112 0.21596458 0.59737831 1 + C C3 1 0.27356672 0.21597334 0.09739330 1 + C C4 1 0.27371044 0.54783625 0.43056912 1 + C C5 1 0.77355382 0.71598292 0.34738739 1 + C C6 1 0.77372340 0.04783688 0.18057733 1 + C C7 1 0.27371032 0.54781411 0.93055599 1 +",-154.45161 +8581,C-176681-3152-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.67594000 +_cell_length_b 2.46299000 +_cell_length_c 10.81374000 +_cell_angle_alpha 90.00021000 +_cell_angle_beta 106.57524000 +_cell_angle_gamma 70.42111000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 87.91477488 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.32066024 0.28635323 0.71189763 1 + C C1 1 0.53332055 0.17676040 0.23180903 1 + C C2 1 0.45509897 0.21596075 0.85534658 1 + C C3 1 -0.03501183 0.96061150 1.11356067 1 + C C4 1 0.81488012 0.04103919 0.54221340 1 + C C5 1 1.20958696 0.84305327 0.51271685 1 + C C6 1 0.98233864 -0.04714074 0.25941541 1 + C C7 1 0.41516468 0.73484426 0.14382457 1 + C C8 1 0.53306867 0.67718885 0.91945815 1 + C C9 1 0.36016826 0.26783814 0.45987500 1 + C C10 1 0.46787467 -0.28709083 0.65861194 1 + C C11 1 0.23090864 0.32884947 0.31292438 1 + C C12 1 -0.28478287 0.58547148 1.06169246 1 + C C13 1 0.86290371 0.51700742 0.63035683 1 +",-154.2800592857143 +7145,C-176654-3153-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48072000 +_cell_length_b 3.68692000 +_cell_length_c 4.21395000 +_cell_angle_alpha 104.65986000 +_cell_angle_beta 90.10125000 +_cell_angle_gamma 70.42999000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98706813 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.65053538 0.72160669 0.94312194 1 + C C1 1 0.16953350 0.68399573 0.72096604 1 + C C2 1 0.39122148 0.23934931 0.51476860 1 + C C3 1 0.43119088 1.16653972 0.14922562 1 + C C4 1 0.96980199 0.08207958 0.64562231 1 + C C5 1 0.85317876 0.32281297 1.01792709 1 +",-154.30698316666667 +7017,C-72754-2980-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.64623000 +_cell_length_b 4.68470000 +_cell_length_c 8.33786000 +_cell_angle_alpha 100.70534000 +_cell_angle_beta 114.23772000 +_cell_angle_gamma 73.04983000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 89.89785595 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.62329293 0.24418425 0.63421936 1 + C C1 1 0.23231034 1.05166398 0.34619547 1 + C C2 1 0.79574854 0.27165924 0.06812926 1 + C C3 1 0.36331151 0.30698775 0.44490636 1 + C C4 1 0.24592607 0.54924572 0.35367626 1 + C C5 1 0.96386392 0.53200558 0.16168694 1 + C C6 1 1.02719852 -0.28117846 0.77627481 1 + C C7 1 0.71599910 0.89620818 0.61862523 1 + C C8 1 0.49207914 0.18501983 0.89584846 1 + C C9 1 0.41355486 0.80990132 0.44602658 1 + C C10 1 0.18123244 0.36233195 0.73877383 1 + C C11 1 -0.02357423 0.02976037 0.16778287 1 + C C12 1 0.84500772 0.77413832 0.06985516 1 + C C13 1 0.58557385 0.83673178 0.88108531 1 +",-154.09121785714288 +1534,C-13640-2755-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43246000 +_cell_length_b 4.85828000 +_cell_length_c 5.75936000 +_cell_angle_alpha 98.93532000 +_cell_angle_beta 88.53273000 +_cell_angle_gamma 59.78608000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.67103849 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81831280 0.82408110 0.83614753 1 + C C1 1 0.48440984 0.15731319 0.83689915 1 + C C2 1 0.81833314 0.32406826 0.83614039 1 + C C3 1 0.04985303 0.65553772 0.33734722 1 + C C4 1 0.04987585 0.15551937 0.33730847 1 + C C5 1 1.38389977 0.82224012 0.33645302 1 + C C6 1 0.48437583 0.65733645 0.83693381 1 + C C7 1 0.38388653 0.32225038 0.33654201 1 +",-154.45315 +4417,C-34655-7081-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51249000 +_cell_length_b 4.70135000 +_cell_length_c 6.64424000 +_cell_angle_alpha 79.19131000 +_cell_angle_beta 78.93327000 +_cell_angle_gamma 74.43687000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 73.42688717 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.84370057 0.79898287 0.71253149 1 + C C1 1 0.76300451 0.53768347 0.13635865 1 + C C2 1 1.15182168 0.25149247 0.64428506 1 + C C3 1 0.68070114 0.49428589 0.34605938 1 + C C4 1 0.72440067 0.24332358 0.50851652 1 + C C5 1 0.92817636 0.35469606 0.98471458 1 + C C6 1 0.60061595 0.87606969 0.12087154 1 + C C7 1 0.97006763 0.47726427 0.78000620 1 + C C8 1 0.23041781 -0.04806869 0.78551611 1 + C C9 1 0.50580787 0.82115194 0.36746417 1 + C C10 1 1.08393785 0.01726235 0.01322811 1 + C C11 1 -0.09518614 0.91680270 0.47347321 1 +",-154.17264833333334 +9340,C-145300-1207-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43253000 +_cell_length_b 6.19880000 +_cell_length_c 6.14144000 +_cell_angle_alpha 133.60914000 +_cell_angle_beta 100.03880000 +_cell_angle_gamma 102.81257000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.93392910 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19835138 0.97190089 0.80825944 1 + C C1 1 0.12719945 0.21019644 0.54905092 1 + C C2 1 0.19835138 0.47190089 0.30825944 1 + C C3 1 -0.13545124 0.13888144 -0.02484429 1 + C C4 1 0.86454876 0.63888144 0.47515571 1 + C C5 1 0.12719945 0.71019644 0.04905092 1 + C C6 1 0.46100207 0.54321590 -0.11784536 1 + C C7 1 0.46100207 0.04321590 0.38215464 1 +",-154.46805375 +4013,C-40110-5594-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26115000 +_cell_length_b 5.45126000 +_cell_length_c 4.24252000 +_cell_angle_alpha 67.33673000 +_cell_angle_beta 49.72425000 +_cell_angle_gamma 40.13941000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.17363470 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47620139 0.70835323 0.63204971 1 + C C1 1 0.47731898 0.70909954 0.31441843 1 + C C2 1 0.07037108 0.32769618 0.04733517 1 + C C3 1 0.88254143 0.09044858 0.26007248 1 + C C4 1 0.88321337 0.08978085 0.89920789 1 + C C5 1 0.07100035 0.32704513 0.68639922 1 +",-154.19341699999998 +9676,C-136217-3562-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48114000 +_cell_length_b 3.68943000 +_cell_length_c 4.21560000 +_cell_angle_alpha 104.69591000 +_cell_angle_beta 89.98724000 +_cell_angle_gamma 70.33940000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99558689 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58662654 0.59824445 0.75775511 1 + C C1 1 0.90538345 0.95898300 0.46046973 1 + C C2 1 0.12894741 0.51384829 0.25428400 1 + C C3 1 0.16462440 0.44175891 0.88893500 1 + C C4 1 0.38625384 0.99668268 0.68277947 1 + C C5 1 0.70751526 0.35677747 0.38527268 1 +",-154.30877866666663 +8919,C-91030-8-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45827000 +_cell_length_b 8.71460000 +_cell_length_c 7.41598000 +_cell_angle_alpha 84.47323000 +_cell_angle_beta 90.01427000 +_cell_angle_gamma 73.66279000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C22 +_cell_volume 151.68567165 +_cell_formula_units_Z 22 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30189983 0.86750324 0.17564920 1 + C C1 1 0.81535004 0.36048237 0.29004573 1 + C C2 1 -0.29883366 0.98787739 0.55050653 1 + C C3 1 0.06197926 0.61220382 0.21686911 1 + C C4 1 0.02097996 0.16478450 0.85044183 1 + C C5 1 0.20804559 0.47621272 0.70301802 1 + C C6 1 0.71964000 0.45995492 0.44396838 1 + C C7 1 0.78638832 0.39751680 0.63505052 1 + C C8 1 0.52303017 0.16155286 0.94336877 1 + C C9 1 0.41823372 0.25787641 0.30051535 1 + C C10 1 0.54807954 0.12565640 0.16354228 1 + C C11 1 1.28456509 0.90440424 0.57090824 1 + C C12 1 0.65059204 0.52480342 0.15915825 1 + C C13 1 0.18886493 0.49619667 0.89019278 1 + C C14 1 0.14037916 0.03182115 0.18643706 1 + C C15 1 1.03709516 0.64874417 0.58867860 1 + C C16 1 0.44784983 0.73912046 0.59853879 1 + C C17 1 -0.03167900 0.21623128 0.64286148 1 + C C18 1 0.11914588 0.56119348 0.41689857 1 + C C19 1 0.67549628 0.50893398 0.97128510 1 + C C20 1 0.88247759 0.78673110 0.17651935 1 + C C21 1 0.52207196 0.16315281 0.54070553 1 +",-154.14327136363636 +4923,C-134199-8894-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.85638000 +_cell_length_b 4.22751000 +_cell_length_c 4.68326000 +_cell_angle_alpha 116.88584000 +_cell_angle_beta 137.19527000 +_cell_angle_gamma 89.97635000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.79026069 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19911202 0.10042576 0.87912331 1 + C C1 1 0.17910751 0.41970470 0.19412592 1 + C C2 1 0.81118913 0.18355046 1.04081165 1 + C C3 1 0.69958059 0.76238905 0.87961983 1 + C C4 1 0.56705570 0.33643310 0.03226858 1 + C C5 1 0.31056639 0.84031006 1.04002052 1 + C C6 1 0.67855822 0.75767510 0.19349971 1 + C C7 1 1.06743784 0.67953717 0.03281728 1 +",-154.1074625 +8461,C-53801-6753-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48301000 +_cell_length_b 3.84104000 +_cell_length_c 3.74855000 +_cell_angle_alpha 90.02242000 +_cell_angle_beta 89.99900000 +_cell_angle_gamma 89.99299000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.75119558 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20383931 0.49496092 0.74289609 1 + C C1 1 0.70397109 0.20043292 0.23927242 1 + C C2 1 0.20379113 0.78961253 0.47503516 1 + C C3 1 0.70379679 0.78941963 0.23945135 1 + C C4 1 0.70383319 0.49478846 0.97143343 1 + C C5 1 0.20397349 0.20062905 0.47480644 1 +",-154.16435916666669 +2450,C-80153-8379-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48379000 +_cell_length_b 3.82285000 +_cell_length_c 5.22496000 +_cell_angle_alpha 81.08320000 +_cell_angle_beta 90.03015000 +_cell_angle_gamma 108.93718000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.29362007 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.13898610 0.69153497 0.66169860 1 + C C1 1 0.59342185 0.59767870 0.82657314 1 + C C2 1 0.35483784 0.11998791 0.60600988 1 + C C3 1 0.84602809 0.10024827 0.05065098 1 + C C4 1 0.63158363 0.67222506 0.10618248 1 + C C5 1 0.39144255 0.19392161 0.88556880 1 + C C6 1 0.96506846 0.34204769 0.49974769 1 + C C7 1 0.02128829 0.44994888 0.21300471 1 +",-154.22159125 +7079,C-80188-9960-62,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51614000 +_cell_length_b 5.12390000 +_cell_length_c 5.70934000 +_cell_angle_alpha 102.79264000 +_cell_angle_beta 81.31856000 +_cell_angle_gamma 89.17461000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 70.87050081 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43394860 0.32129001 0.96682604 1 + C C1 1 -0.49513890 0.05594089 0.86146631 1 + C C2 1 0.21753087 0.27172004 0.41840873 1 + C C3 1 0.03162540 0.50887078 0.65682521 1 + C C4 1 0.88876646 0.71531565 0.53212556 1 + C C5 1 0.47269622 0.53622071 0.82292967 1 + C C6 1 0.85161380 0.61349886 0.28013426 1 + C C7 1 0.72797480 0.09983727 0.40333751 1 + C C8 1 0.34510519 0.43363403 0.22369864 1 + C C9 1 0.85060306 0.85466111 0.16685405 1 + C C10 1 0.68380248 0.96744417 0.61395832 1 + C C11 1 0.41711382 -0.16489053 0.00375680 1 +",-154.08303 +7421,C-80199-6032-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.63163000 +_cell_length_b 3.27397000 +_cell_length_c 6.82812000 +_cell_angle_alpha 109.14654000 +_cell_angle_beta 96.83268000 +_cell_angle_gamma 104.54110000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 72.41616504 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73675614 0.43511824 0.43499292 1 + C C1 1 0.49928301 0.75439339 0.54133090 1 + C C2 1 0.11782066 0.01649079 0.06942946 1 + C C3 1 0.11848742 0.85509886 0.22700532 1 + C C4 1 0.73713639 0.61555280 0.25463797 1 + C C5 1 0.73643949 0.93551372 0.93510417 1 + C C6 1 0.11803863 0.51615317 0.56932439 1 + C C7 1 0.11817888 0.35555458 0.72715373 1 + C C8 1 0.49900962 0.25466734 0.04137457 1 + C C9 1 0.49964715 0.93369003 0.36046687 1 + C C10 1 0.73681399 0.11584562 0.75468432 1 + C C11 1 0.49918773 0.43418054 0.86062419 1 +",-154.19716583333334 +7140,C-9610-495-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47594000 +_cell_length_b 4.86126000 +_cell_length_c 4.79211000 +_cell_angle_alpha 112.05223000 +_cell_angle_beta 89.99262000 +_cell_angle_gamma 120.62059000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.66461957 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.31304293 1.16018156 1.18795502 1 + C C1 1 0.23599994 0.58294201 0.03239591 1 + C C2 1 0.86350782 0.70931782 0.54441854 1 + C C3 1 0.68390752 0.53029741 0.18756516 1 + C C4 1 0.57035241 -0.08318019 0.69889372 1 + C C5 1 0.49280236 0.33953310 0.54489022 1 + C C6 1 -0.05990940 0.28621842 0.69925788 1 + C C7 1 0.60611102 0.95255447 1.03278684 1 +",-154.4056725 +1781,C-106883-2108-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.33356000 +_cell_length_b 4.32356000 +_cell_length_c 6.11594000 +_cell_angle_alpha 78.74842000 +_cell_angle_beta 70.69709000 +_cell_angle_gamma 61.41437000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 72.97917929 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85471448 0.18620585 0.68818533 1 + C C1 1 0.08617372 0.36098709 0.01402474 1 + C C2 1 0.15868180 0.59562235 0.58542620 1 + C C3 1 0.88565046 -0.10020336 0.24147514 1 + C C4 1 0.43453557 0.77397490 0.84974780 1 + C C5 1 0.89399852 0.44869922 0.79974720 1 + C C6 1 0.69154298 0.38615238 0.46800808 1 + C C7 1 0.29378524 0.86244847 0.63090853 1 + C C8 1 0.86847589 0.21559134 0.24321084 1 + C C9 1 0.00727419 0.75176284 0.02285022 1 + C C10 1 0.57343001 0.03659869 0.89928982 1 + C C11 1 0.78502452 0.71057352 0.45524591 1 +",-154.09730583333334 +9641,C-184046-597-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.55300000 +_cell_length_b 5.04320000 +_cell_length_c 5.04222000 +_cell_angle_alpha 130.38530000 +_cell_angle_beta 94.02398000 +_cell_angle_gamma 85.99115000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 68.61403434 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79460636 0.02431770 0.73726547 1 + C C1 1 0.43114516 1.14436176 0.61752194 1 + C C2 1 0.79464516 0.38316393 1.09611328 1 + C C3 1 0.69090817 0.40440899 0.38838892 1 + C C4 1 0.69101060 0.73210424 0.71610903 1 + C C5 1 0.53479829 0.12280983 0.32541648 1 + C C6 1 0.11298664 0.60660139 0.19940566 1 + C C7 1 0.43126461 0.50297322 0.97617847 1 + C C8 1 0.53495202 0.79506826 0.99774310 1 + C C9 1 0.11288169 0.92110608 0.51383666 1 +",-154.156171 +9810,C-157672-8945-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.29625000 +_cell_length_b 4.59552000 +_cell_length_c 4.20990000 +_cell_angle_alpha 88.21615000 +_cell_angle_beta 59.57697000 +_cell_angle_gamma 79.03897000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 70.15738010 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.14614300 0.83552698 0.87557681 1 + C C1 1 0.44739451 0.93123968 0.22609957 1 + C C2 1 0.42122333 0.24786836 0.34501647 1 + C C3 1 0.13643288 0.80523412 0.53098626 1 + C C4 1 0.77764430 -0.04471019 0.54043354 1 + C C5 1 0.16317720 0.48756484 0.41185221 1 + C C6 1 0.70463402 0.25631538 0.42281284 1 + C C7 1 0.87917577 0.47962533 0.33486870 1 + C C8 1 0.80635557 0.77975783 0.21656325 1 + C C9 1 0.43773882 0.89978687 0.88154375 1 +",-154.102693 +6187,C-96672-9795-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48670000 +_cell_length_b 2.48850000 +_cell_length_c 6.57308000 +_cell_angle_alpha 100.90780000 +_cell_angle_beta 100.83312000 +_cell_angle_gamma 120.03483000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.60970953 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71794999 0.55372903 0.30179232 1 + C C1 1 0.71822284 0.88758460 0.96858588 1 + C C2 1 0.46811883 0.97065982 0.38537136 1 + C C3 1 0.71844575 0.22078260 0.63559713 1 + C C4 1 0.46800789 0.63716559 0.71864051 1 + C C5 1 0.46779641 0.30397537 1.05159650 1 +",-154.54087266666667 +6907,C-40120-327-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48051000 +_cell_length_b 4.83935000 +_cell_length_c 3.68793000 +_cell_angle_alpha 57.46862000 +_cell_angle_beta 70.33746000 +_cell_angle_gamma 75.19069000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99193101 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08316984 0.03109211 -0.03195996 1 + C C1 1 0.82289424 0.60254221 0.91157919 1 + C C2 1 0.40128098 0.73335369 0.62399839 1 + C C3 1 0.86077830 0.23759435 0.20694643 1 + C C4 1 0.28229639 0.10666453 0.49464515 1 + C C5 1 0.60270865 0.80947261 0.15025470 1 +",-154.310074 +3487,C-80202-9135-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48436000 +_cell_length_b 4.04695000 +_cell_length_c 5.01369000 +_cell_angle_alpha 66.15573000 +_cell_angle_beta 94.42553000 +_cell_angle_gamma 101.00270000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.25809170 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39193491 0.66878075 0.87428803 1 + C C1 1 -0.10803527 0.57331179 0.06511103 1 + C C2 1 0.58052808 0.85173138 0.34954991 1 + C C3 1 1.02852633 0.62069508 0.34934005 1 + C C4 1 1.08016612 0.23058078 0.59092640 1 + C C5 1 0.21193501 0.27844305 0.87447817 1 + C C6 1 0.71198068 0.18314637 0.06534647 1 + C C7 1 0.52813654 0.00003679 0.59095284 1 +",-154.07078875 +2468,C-130526-2423-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47739000 +_cell_length_b 2.55975000 +_cell_length_c 5.73154000 +_cell_angle_alpha 90.68421000 +_cell_angle_beta 102.41070000 +_cell_angle_gamma 89.84038000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.49468307 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03051873 0.43073717 0.70827461 1 + C C1 1 0.33819743 0.44384237 0.32824919 1 + C C2 1 0.68318103 0.93456516 1.01338261 1 + C C3 1 0.91029155 0.44410808 0.47333000 1 + C C4 1 0.25972454 -0.06111097 0.16775876 1 + C C5 1 0.60312442 0.42955950 0.85257004 1 +",-154.2815395 +6123,C-170350-1491-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42989000 +_cell_length_b 2.42950000 +_cell_length_c 8.44242000 +_cell_angle_alpha 87.58053000 +_cell_angle_beta 81.88506000 +_cell_angle_gamma 59.98486000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.69980051 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.28015572 0.67584099 0.49356285 1 + C C1 1 1.03886053 0.70569213 0.82637504 1 + C C2 1 0.61413259 0.00849125 0.49302144 1 + C C3 1 0.70555839 0.37199696 0.82635106 1 + C C4 1 0.19340151 0.11405190 0.15200633 1 + C C5 1 0.86006515 0.78105868 0.15180718 1 +",-154.45115633333333 +2790,C-56468-3855-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37473000 +_cell_length_b 4.08138000 +_cell_length_c 3.79139000 +_cell_angle_alpha 108.56545000 +_cell_angle_beta 107.01758000 +_cell_angle_gamma 100.26333000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.16510040 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25503624 0.84674535 0.92581807 1 + C C1 1 0.40325373 1.00733573 0.65892170 1 + C C2 1 0.51763481 0.65954673 0.44127925 1 + C C3 1 0.08384498 0.00505758 0.26307748 1 + C C4 1 0.74057227 0.36984509 0.89888127 1 + C C5 1 0.05975483 0.37182203 0.29405286 1 + C C6 1 -0.11266999 0.52867214 0.63035631 1 + C C7 1 0.62640753 0.71800445 0.11629594 1 +",-154.2262275 +6197,C-102873-2379-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46798000 +_cell_length_b 7.53388000 +_cell_length_c 5.49228000 +_cell_angle_alpha 94.94187000 +_cell_angle_beta 84.38479000 +_cell_angle_gamma 99.61001000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 99.95037384 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87823870 0.12783394 -0.06004595 1 + C C1 1 0.96286460 0.31090625 0.09172462 1 + C C2 1 1.12838730 0.45912084 0.91511584 1 + C C3 1 0.27672253 0.84156669 0.97770545 1 + C C4 1 0.39299178 0.45579336 0.45860434 1 + C C5 1 0.31893248 0.10482890 0.30811503 1 + C C6 1 0.17860522 0.34951827 0.67465839 1 + C C7 1 0.73820994 0.74945129 0.96880712 1 + C C8 1 0.32861043 0.03432097 0.03186910 1 + C C9 1 0.06677200 0.75655737 0.47182791 1 + C C10 1 0.89499475 0.17615613 0.68199629 1 + C C11 1 0.41783069 0.30579356 0.24835055 1 + C C12 1 0.95134591 0.56818807 0.46364823 1 + C C13 1 -0.23036036 0.05307277 0.45160023 1 + C C14 1 0.67531752 0.56631686 -0.06661449 1 + C C15 1 0.62207361 0.85232985 0.48423735 1 +",-154.144619375 +2676,C-56479-4760-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47606000 +_cell_length_b 5.39448000 +_cell_length_c 4.79497000 +_cell_angle_alpha 56.62653000 +_cell_angle_beta 90.00681000 +_cell_angle_gamma 62.68190000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.68234961 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95245591 -0.22210293 1.12139860 1 + C C1 1 0.14384093 0.58608900 0.66997893 1 + C C2 1 0.32210428 0.40783683 0.49133058 1 + C C3 1 0.77438745 0.95613000 0.30009484 1 + C C4 1 0.69709401 0.53318016 0.87780060 1 + C C5 1 0.03018728 0.19998511 0.54454056 1 + C C6 1 0.06616924 1.16408870 0.24703578 1 + C C7 1 0.39906579 0.83096313 0.91368242 1 +",-154.40767 +7306,C-80148-5004-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45498000 +_cell_length_b 7.02626000 +_cell_length_c 6.22730000 +_cell_angle_alpha 94.29200000 +_cell_angle_beta 78.66146000 +_cell_angle_gamma 121.64935000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 89.60488957 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69671175 0.55981391 0.59048181 1 + C C1 1 0.63992986 0.39304903 0.19630731 1 + C C2 1 0.59062563 1.09355610 0.39845017 1 + C C3 1 -0.04851653 0.54743005 0.03615025 1 + C C4 1 0.94436963 1.03685736 0.52171195 1 + C C5 1 0.46353032 0.94475310 0.20387940 1 + C C6 1 0.12154641 0.48447528 0.51440329 1 + C C7 1 -0.33100663 0.67307850 -0.02195195 1 + C C8 1 -0.00633459 0.33636270 0.31947572 1 + C C9 1 -0.08577868 0.75670477 0.73983694 1 + C C10 1 0.63126213 0.88196098 0.68141022 1 + C C11 1 -0.11160850 -0.13064947 0.12778751 1 +",-154.15226416666667 +632,C-106844-7188-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.42588000 +_cell_length_b 3.26650000 +_cell_length_c 4.54183000 +_cell_angle_alpha 89.99387000 +_cell_angle_beta 108.56797000 +_cell_angle_gamma 89.98784000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.18030288 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30141871 0.79052659 0.60457970 1 + C C1 1 -0.00425802 0.44323256 0.63563817 1 + C C2 1 1.13542454 0.29058924 0.96992895 1 + C C3 1 0.94050001 0.07171437 0.43866799 1 + C C4 1 0.63525384 0.72255350 0.46999642 1 + C C5 1 0.80157942 0.22245056 0.10447960 1 + C C6 1 0.44040579 0.94333028 0.93855453 1 + C C7 1 0.49549940 0.57181072 0.13560083 1 +",-154.19017125 +8261,C-172914-2327-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26869000 +_cell_length_b 3.27388000 +_cell_length_c 4.23646000 +_cell_angle_alpha 84.76565000 +_cell_angle_beta 56.02109000 +_cell_angle_gamma 99.11466000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.21388362 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44606535 0.78191629 0.40407185 1 + C C1 1 0.63478856 0.63492835 0.64145196 1 + C C2 1 0.08468360 0.42049774 0.40463583 1 + C C3 1 0.19863264 0.36597761 1.02290699 1 + C C4 1 0.88256091 0.04843002 0.02273068 1 + C C5 1 0.99596174 0.99496460 0.64134598 1 +",-154.19867833333333 +3630,C-134187-5202-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43184000 +_cell_length_b 4.20478000 +_cell_length_c 6.16612000 +_cell_angle_alpha 68.94158000 +_cell_angle_beta 101.05892000 +_cell_angle_gamma 90.20810000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.60032119 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53843713 0.83122954 0.65836811 1 + C C1 1 0.44792632 0.81144648 0.16046304 1 + C C2 1 0.03844361 0.33121848 0.65835303 1 + C C3 1 0.94746010 -0.02130406 0.16023893 1 + C C4 1 0.44756184 0.47868256 0.16024567 1 + C C5 1 0.94803065 0.31142581 0.16047395 1 + C C6 1 0.53797552 0.49843912 0.65815515 1 + C C7 1 0.03799204 -0.00156893 0.65817621 1 +",-154.45897875 +4336,C-176656-6648-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.41401000 +_cell_length_b 3.37005000 +_cell_length_c 7.13781000 +_cell_angle_alpha 97.01472000 +_cell_angle_beta 97.17904000 +_cell_angle_gamma 88.25677000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 80.85997020 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08523317 0.15813258 0.43300267 1 + C C1 1 0.34810010 0.42875327 0.80833899 1 + C C2 1 0.41770428 0.51120333 0.43425802 1 + C C3 1 0.84936855 0.92785471 0.81502140 1 + C C4 1 0.02182492 -0.04846915 0.23036526 1 + C C5 1 0.28386186 -0.13399317 0.55629133 1 + C C6 1 0.35504831 0.59576882 0.23097739 1 + C C7 1 1.06148386 0.27581515 0.92899324 1 + C C8 1 0.06321759 0.66611304 0.68182329 1 + C C9 1 0.56903607 0.12737101 0.68211585 1 + C C10 1 0.61501638 -0.15117435 0.12826060 1 + C C11 1 0.26360681 0.19411364 0.11820314 1 + C C12 1 0.69569784 0.63867732 0.93286898 1 + C C13 1 0.78202816 0.36324041 0.54908744 1 +",-154.2605557142857 +720,C-136217-3562-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48116000 +_cell_length_b 3.68920000 +_cell_length_c 4.83872000 +_cell_angle_alpha 68.58055000 +_cell_angle_beta 104.87784000 +_cell_angle_gamma 70.33446000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99697119 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.16569106 -0.04436541 0.70737879 1 + C C1 1 0.47956997 0.89807067 0.27871183 1 + C C2 1 0.49593118 0.65859344 0.07221534 1 + C C3 1 0.45658247 0.24282282 0.57666782 1 + C C4 1 0.18287486 0.71562525 0.50090555 1 + C C5 1 0.20527817 0.37104303 0.20311947 1 +",-154.3110305 +6045,C-34635-9264-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46583000 +_cell_length_b 3.20697000 +_cell_length_c 7.68217000 +_cell_angle_alpha 107.35488000 +_cell_angle_beta 90.05327000 +_cell_angle_gamma 67.29170000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 53.03704352 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10130915 0.19362991 0.33365031 1 + C C1 1 0.65039005 0.09345980 0.22565901 1 + C C2 1 0.41916106 0.55440994 0.75851645 1 + C C3 1 0.75161616 0.88897506 0.04144338 1 + C C4 1 0.85684549 0.68295793 0.49070654 1 + C C5 1 0.30917611 0.77279653 -0.05816826 1 + C C6 1 0.21673675 0.96159493 0.49291059 1 + C C7 1 0.97051603 0.45147540 0.65064209 1 +",-154.2578775 +9843,C-184066-1258-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47944000 +_cell_length_b 3.87935000 +_cell_length_c 6.40348000 +_cell_angle_alpha 72.40562000 +_cell_angle_beta 101.20314000 +_cell_angle_gamma 90.09751000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.48534942 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59087556 0.93102443 0.77139187 1 + C C1 1 0.02495126 0.48647415 0.64003997 1 + C C2 1 0.24823317 0.06967502 0.09121394 1 + C C3 1 -0.09848196 0.72312101 0.40208209 1 + C C4 1 0.33582612 0.68159035 0.27020737 1 + C C5 1 0.59120022 0.52789392 0.77163633 1 + C C6 1 0.33609187 0.27862104 0.27022049 1 + C C7 1 0.90118295 1.10610821 0.40186729 1 + C C8 1 1.02512528 0.10424149 0.63982763 1 + C C9 1 0.67930255 0.13941429 0.95104813 1 +",-154.296537 +2890,C-142781-4679-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50991000 +_cell_length_b 5.68061000 +_cell_length_c 6.86098000 +_cell_angle_alpha 72.28824000 +_cell_angle_beta 90.01397000 +_cell_angle_gamma 90.05008000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 93.18569701 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45561870 0.75390866 0.97198371 1 + C C1 1 -0.04274940 0.13323796 0.81981700 1 + C C2 1 0.95650862 0.88913971 1.00340019 1 + C C3 1 0.95616091 0.91311197 0.24703354 1 + C C4 1 0.45411802 0.73719124 0.75738085 1 + C C5 1 0.45477169 0.96280680 0.57128283 1 + C C6 1 0.45544356 0.82602376 0.37958364 1 + C C7 1 0.45727410 0.27532851 0.84501254 1 + C C8 1 0.45708444 0.27801751 1.05521832 1 + C C9 1 -0.04330103 0.40017399 0.46365659 1 + C C10 1 0.95718995 0.18290877 0.17346376 1 + C C11 1 0.45645069 0.54144470 0.49945366 1 + C C12 1 0.45645982 0.52838505 0.71218378 1 + C C13 1 0.95714342 0.41448784 0.24815026 1 + C C14 1 0.45678747 0.50647337 0.12425301 1 + C C15 1 -0.04384045 0.11526696 0.59673084 1 +",-154.154118125 +7501,C-126177-4900-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42987000 +_cell_length_b 3.30038000 +_cell_length_c 6.43155000 +_cell_angle_alpha 89.01168000 +_cell_angle_beta 120.06368000 +_cell_angle_gamma 97.31905000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.21005849 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10803266 0.10134727 0.68400553 1 + C C1 1 0.44128937 0.32434390 -0.09391351 1 + C C2 1 1.10816262 0.76796076 0.35062277 1 + C C3 1 0.44123468 0.65768427 0.23936702 1 + C C4 1 0.44100341 -0.00906850 0.57271707 1 + C C5 1 0.10826976 0.43470040 0.01733751 1 +",-154.4537805 +1961,C-106853-7201-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43152000 +_cell_length_b 4.20569000 +_cell_length_c 6.26559000 +_cell_angle_alpha 103.84347000 +_cell_angle_beta 111.95696000 +_cell_angle_gamma 90.06951000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.40633319 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.05159192 0.92523323 0.29920341 1 + C C1 1 0.54721924 0.05936088 0.79564208 1 + C C2 1 0.54947112 0.09155104 0.29745833 1 + C C3 1 0.54931814 0.39302553 0.79735550 1 + C C4 1 0.04723247 0.55936357 -0.20435203 1 + C C5 1 0.04934005 0.89304307 0.79738716 1 + C C6 1 0.55157869 0.42523054 0.29919752 1 + C C7 1 0.04949302 0.59156858 0.29748999 1 +",-154.453595 +5743,C-106842-844-58,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45314000 +_cell_length_b 4.16022000 +_cell_length_c 5.09610000 +_cell_angle_alpha 105.21796000 +_cell_angle_beta 104.08854000 +_cell_angle_gamma 90.00415000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.56168432 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.20882983 0.60519481 0.33125605 1 + C C1 1 0.50169312 0.31885563 0.74560069 1 + C C2 1 0.76372131 0.23882946 0.27279921 1 + C C3 1 0.29934738 0.76674460 0.35058588 1 + C C4 1 0.59612875 0.05856110 0.93638399 1 + C C5 1 1.03122736 0.52222399 0.80359672 1 + C C6 1 0.33120833 1.13212371 0.40871614 1 + C C7 1 1.06551689 0.85542569 0.87716982 1 +",-154.16484125 +1013,C-13897-9657-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.89385000 +_cell_length_b 3.68851000 +_cell_length_c 2.48070000 +_cell_angle_alpha 70.36466000 +_cell_angle_beta 59.54133000 +_cell_angle_gamma 67.03857000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99754258 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.37528346 0.83583113 0.75912669 1 + C C1 1 0.16935076 0.28131075 0.74035079 1 + C C2 1 0.87125202 0.92151179 0.71886741 1 + C C3 1 0.24410017 0.67938969 0.46755342 1 + C C4 1 0.94673921 0.31913513 0.44418178 1 + C C5 1 0.74020587 0.76426731 0.42867210 1 +",-154.30864033333333 +6503,C-28224-863-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.39697000 +_cell_length_b 2.46193000 +_cell_length_c 5.30140000 +_cell_angle_alpha 89.99861000 +_cell_angle_beta 94.52694000 +_cell_angle_gamma 111.21128000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.18412404 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.65483160 0.33918805 0.42482785 1 + C C1 1 0.30256716 0.16204572 0.61995725 1 + C C2 1 0.58744302 0.30292193 0.14924844 1 + C C3 1 0.49340491 0.75764910 0.74688505 1 + C C4 1 0.55927237 0.78944976 1.02220337 1 + C C5 1 0.84747044 -0.06433185 0.55036484 1 +",-154.163474 +5276,C-113032-4206-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.24980000 +_cell_length_b 2.98471000 +_cell_length_c 4.81365000 +_cell_angle_alpha 72.49343000 +_cell_angle_beta 84.57177000 +_cell_angle_gamma 73.59892000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 55.85770472 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67140334 0.84707764 1.14402405 1 + C C1 1 0.99580253 0.90205706 0.14448778 1 + C C2 1 0.50908715 -0.10182469 0.88354909 1 + C C3 1 0.49557722 0.76820026 0.40002216 1 + C C4 1 0.00799903 0.49780425 0.65862098 1 + C C5 1 0.65787040 0.71724122 0.66063897 1 + C C6 1 0.17124289 0.71279271 0.39955238 1 + C C7 1 1.15896225 0.11782154 -0.11438131 1 +",-154.12476375 +8664,C-40104-915-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48186000 +_cell_length_b 3.68801000 +_cell_length_c 4.21953000 +_cell_angle_alpha 75.03278000 +_cell_angle_beta 90.03310000 +_cell_angle_gamma 70.36214000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97897929 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69492601 0.34848074 0.69617554 1 + C C1 1 0.43984653 0.86165020 0.12499480 1 + C C2 1 0.46981289 0.79466243 0.48962352 1 + C C3 1 0.89161833 0.95129939 0.62027253 1 + C C4 1 0.21570079 0.30770755 0.91842021 1 + C C5 1 0.01829205 0.70446658 0.99457349 1 +",-154.31226866666665 +10110,C-189694-8518-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48790000 +_cell_length_b 4.30687000 +_cell_length_c 4.30573000 +_cell_angle_alpha 120.00130000 +_cell_angle_beta 106.77118000 +_cell_angle_gamma 106.80610000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.61301180 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41868193 0.47442090 0.36973971 1 + C C1 1 0.66875374 0.89118250 0.45317323 1 + C C2 1 0.66875374 0.55784916 0.78650656 1 + C C3 1 0.66875374 0.22451583 0.11983989 1 + C C4 1 0.41868193 0.14108757 0.70307304 1 + C C5 1 0.41868193 0.80775424 1.03640637 1 +",-154.54655383333332 +2775,C-72742-3701-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.12743000 +_cell_length_b 2.43056000 +_cell_length_c 5.79380000 +_cell_angle_alpha 78.66057000 +_cell_angle_beta 93.31124000 +_cell_angle_gamma 88.46739000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.07656407 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.78063740 0.79772085 0.63983444 1 + C C1 1 0.89124247 0.24203127 0.75141012 1 + C C2 1 1.22428461 0.57538275 0.08485298 1 + C C3 1 0.11377158 0.13106500 0.97324292 1 + C C4 1 0.55771611 0.90878363 0.41814530 1 + C C5 1 0.44698542 0.46444041 0.30662505 1 +",-154.463071 +1304,C-130514-1931-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44757000 +_cell_length_b 4.19771000 +_cell_length_c 8.07306000 +_cell_angle_alpha 54.78469000 +_cell_angle_beta 89.85169000 +_cell_angle_gamma 89.94230000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 67.76436758 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56575338 0.67016960 0.78220174 1 + C C1 1 0.56679361 0.26358564 0.36553049 1 + C C2 1 0.06597144 0.92178485 0.69209911 1 + C C3 1 0.06704493 0.81610552 0.11080351 1 + C C4 1 0.56553445 0.39228657 0.72541074 1 + C C5 1 1.06541459 0.24587371 0.71660595 1 + C C6 1 0.06677693 0.16293951 0.07982096 1 + C C7 1 0.56671259 0.39849421 0.02521146 1 + C C8 1 0.06643012 1.14050567 0.46542686 1 + C C9 1 0.56707636 0.59212733 0.14200458 1 +",-154.218292 +8271,C-172943-9308-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.26560000 +_cell_length_b 4.25543000 +_cell_length_c 4.30268000 +_cell_angle_alpha 122.05684000 +_cell_angle_beta 115.61712000 +_cell_angle_gamma 80.26665000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 73.44863213 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.03059942 0.68792915 0.35810219 1 + C C1 1 0.65327875 1.07720626 0.36594326 1 + C C2 1 0.41611612 0.30812250 -0.30964590 1 + C C3 1 0.83485659 0.88307550 0.18681274 1 + C C4 1 0.83469531 0.88179315 0.85876339 1 + C C5 1 0.03084962 0.68658494 0.68815038 1 + C C6 1 0.22867091 0.49405851 0.86172026 1 + C C7 1 0.65344843 1.07619654 0.69260129 1 + C C8 1 0.22870260 0.49512868 0.19003635 1 + C C9 1 0.41598974 0.30916697 0.36347615 1 +",-154.136188 +1022,C-9603-8567-58,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43163000 +_cell_length_b 6.11458000 +_cell_length_c 6.36230000 +_cell_angle_alpha 118.65703000 +_cell_angle_beta 97.58681000 +_cell_angle_gamma 74.11465000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 79.83955463 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88179650 0.10483976 0.46989924 1 + C C1 1 -0.02182759 0.82825456 0.41266767 1 + C C2 1 0.36031305 0.24191303 0.61888850 1 + C C3 1 0.02851907 0.73061498 0.85484116 1 + C C4 1 0.50325972 0.24909799 0.85538424 1 + C C5 1 0.64538792 0.49009059 0.46877012 1 + C C6 1 0.16911726 0.50245394 0.61807752 1 + C C7 1 0.26772134 0.12671178 0.13063868 1 + C C8 1 1.06447457 0.23197252 -0.04575084 1 + C C9 1 0.76697629 0.20417375 0.28389867 1 + C C10 1 0.46636949 0.84628769 0.95428936 1 + C C11 1 0.54279829 0.71045672 0.41256859 1 +",-154.22008166666666 +3559,C-92124-4005-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48246000 +_cell_length_b 3.74364000 +_cell_length_c 3.84549000 +_cell_angle_alpha 90.02556000 +_cell_angle_beta 90.00113000 +_cell_angle_gamma 90.00217000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.73781375 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74593306 0.57586172 1.03097366 1 + C C1 1 0.24604888 0.33949544 0.62086174 1 + C C2 1 0.24588437 0.33917197 0.03073300 1 + C C3 1 0.24599674 0.07221995 0.32579678 1 + C C4 1 0.74609757 0.57618519 0.62110240 1 + C C5 1 0.74598520 0.84313721 0.32603862 1 +",-154.1582925 +1063,C-142785-5183-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47095000 +_cell_length_b 4.78551000 +_cell_length_c 6.84686000 +_cell_angle_alpha 74.61134000 +_cell_angle_beta 80.05311000 +_cell_angle_gamma 60.82056000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.06330381 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49609461 0.93089490 0.10051937 1 + C C1 1 0.51410273 0.47904374 -0.05041990 1 + C C2 1 0.70007968 0.38225310 0.41549828 1 + C C3 1 1.19302974 0.70560129 0.09733314 1 + C C4 1 0.44251131 0.67449356 0.72502195 1 + C C5 1 0.22143512 0.25696613 0.95181108 1 + C C6 1 0.78589033 0.87714732 0.66365621 1 + C C7 1 0.55232916 -0.08889094 0.32814403 1 + C C8 1 0.90291489 0.01851675 0.42529988 1 + C C9 1 0.37282573 0.19530907 0.73184462 1 + C C10 1 0.07983349 0.55701467 0.32067182 1 + C C11 1 0.72669930 0.37631132 0.63685053 1 +",-154.17666 +5872,C-141055-6281-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42965000 +_cell_length_b 3.04952000 +_cell_length_c 5.96884000 +_cell_angle_alpha 84.21793000 +_cell_angle_beta 100.72896000 +_cell_angle_gamma 87.90688000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.16137646 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03970266 0.06636533 0.60336444 1 + C C1 1 0.48315480 0.17457165 0.49081000 1 + C C2 1 0.70633120 0.73260440 0.93655519 1 + C C3 1 0.14982955 0.84119906 0.82416571 1 + C C4 1 0.81645809 0.50744149 0.15732746 1 + C C5 1 0.37294211 0.39903187 0.26980820 1 +",-154.45520833333333 +7888,C-96719-5209-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47666000 +_cell_length_b 4.25767000 +_cell_length_c 5.94419000 +_cell_angle_alpha 69.01078000 +_cell_angle_beta 77.95328000 +_cell_angle_gamma 90.00094000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.04032327 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.96740664 0.35120989 0.27430889 1 + C C1 1 0.17175831 0.22879785 0.86738846 1 + C C2 1 0.84233079 1.08876043 0.53016464 1 + C C3 1 0.50838448 0.56559947 0.19322886 1 + C C4 1 0.34240006 0.87326623 0.53021282 1 + C C5 1 0.20642653 0.60651543 0.79654775 1 + C C6 1 1.02929859 0.08512291 0.15240025 1 + C C7 1 0.71196665 0.09525253 0.78655824 1 + C C8 1 0.47255483 0.87250558 0.26420285 1 + C C9 1 0.64948962 0.70696818 0.90858196 1 +",-154.394216 +1086,C-189703-1540-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49203000 +_cell_length_b 3.59630000 +_cell_length_c 4.35102000 +_cell_angle_alpha 84.28022000 +_cell_angle_beta 73.34323000 +_cell_angle_gamma 69.62972000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.02171787 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24504621 -0.03067395 0.41539380 1 + C C1 1 0.32703227 0.59846139 0.62090674 1 + C C2 1 0.13937186 0.59860723 0.99729512 1 + C C3 1 0.77015227 0.33978116 -0.00275265 1 + C C4 1 0.85221244 0.96924782 0.20276942 1 + C C5 1 0.95717146 0.33976274 0.62097997 1 +",-154.1968075 +4681,C-170908-5383-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46067000 +_cell_length_b 5.15185000 +_cell_length_c 5.74521000 +_cell_angle_alpha 83.66723000 +_cell_angle_beta 77.59543000 +_cell_angle_gamma 89.94949000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 70.67821882 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77810544 0.76880884 1.04537419 1 + C C1 1 0.40784265 0.14018841 0.78413007 1 + C C2 1 0.64887146 0.65326681 0.30218050 1 + C C3 1 0.29781268 0.94354961 0.00384983 1 + C C4 1 0.34218185 0.37596741 0.92077792 1 + C C5 1 -0.01066971 0.66616725 0.62241653 1 + C C6 1 0.53842409 0.09981389 0.52855695 1 + C C7 1 0.86319663 0.55081767 0.87970697 1 + C C8 1 0.10585396 0.21970641 0.39502246 1 + C C9 1 0.53858274 0.81142505 0.52526798 1 + C C10 1 1.10205793 0.50802559 0.39861260 1 + C C11 1 0.22900337 0.17920877 0.14038340 1 +",-154.10712 +3067,C-53828-4519-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42608000 +_cell_length_b 5.34169000 +_cell_length_c 5.59337000 +_cell_angle_alpha 79.26913000 +_cell_angle_beta 76.69958000 +_cell_angle_gamma 89.97215000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 69.24062860 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63299232 0.59079645 0.32064428 1 + C C1 1 0.63655354 0.11144638 0.31051081 1 + C C2 1 1.11942806 0.98005635 0.34466124 1 + C C3 1 0.37167330 0.68973573 0.86502765 1 + C C4 1 -0.11149392 0.82120881 0.83151406 1 + C C5 1 0.11677018 0.71163564 0.35045664 1 + C C6 1 0.89191722 0.08946168 0.82456867 1 + C C7 1 0.37652577 1.21000963 -0.14719074 1 + C C8 1 0.30034913 0.42028668 -0.00043620 1 + C C9 1 0.70972150 0.38134716 0.17324079 1 +",-154.190655 +3251,C-177270-1673-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.34306000 +_cell_length_b 4.47203000 +_cell_length_c 5.81506000 +_cell_angle_alpha 69.28630000 +_cell_angle_beta 69.25618000 +_cell_angle_gamma 61.95691000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 69.88613111 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85311404 0.78137148 -0.01791980 1 + C C1 1 0.42855437 0.36847670 0.55668932 1 + C C2 1 0.29409971 0.47438820 0.09822893 1 + C C3 1 0.13192546 0.55926020 0.35197435 1 + C C4 1 0.70260866 0.56275110 -0.09156691 1 + C C5 1 0.12008379 0.26234735 0.83213984 1 + C C6 1 0.61507511 0.64566325 0.47201924 1 + C C7 1 1.06094773 -0.00977489 0.75665310 1 + C C8 1 0.20316253 0.89093245 0.33118028 1 + C C9 1 0.55788820 0.79320366 0.67202973 1 + C C10 1 0.82278060 0.03249508 0.55461924 1 + C C11 1 0.36402360 1.09937901 1.07403028 1 +",-154.0761425 +5693,C-126138-5994-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.31866000 +_cell_length_b 3.63627000 +_cell_length_c 4.01555000 +_cell_angle_alpha 113.85096000 +_cell_angle_beta 98.28301000 +_cell_angle_gamma 93.36307000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.48975370 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40603386 0.45582925 0.82730122 1 + C C1 1 0.90850272 0.39563834 0.32557106 1 + C C2 1 0.90821178 0.01551405 0.32544900 1 + C C3 1 0.21457537 1.04901315 0.63431039 1 + C C4 1 0.21427866 0.66904182 0.63432712 1 + C C5 1 0.71736292 0.60857879 0.13213941 1 +",-154.14474866666666 +6953,C-72699-8017-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43094000 +_cell_length_b 3.14940000 +_cell_length_c 5.75441000 +_cell_angle_alpha 92.83961000 +_cell_angle_beta 102.18440000 +_cell_angle_gamma 90.11826000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.00693673 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45630514 0.60386529 0.34851498 1 + C C1 1 0.12297181 0.93719862 0.68184831 1 + C C2 1 0.78963847 0.27053195 1.01518165 1 + C C3 1 0.34564659 0.37868901 0.12715322 1 + C C4 1 0.67897993 1.04535568 0.79381989 1 + C C5 1 1.01231326 0.71202235 0.46048655 1 +",-154.45818966666667 +2684,C-172930-9950-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.88971000 +_cell_length_b 4.20645000 +_cell_length_c 4.20859000 +_cell_angle_alpha 119.99839000 +_cell_angle_beta 90.90726000 +_cell_angle_gamma 98.55351000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.56769727 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74696592 0.43102478 0.35401234 1 + C C1 1 0.74692492 0.76427044 0.68712614 1 + C C2 1 0.74692718 0.43093662 1.02045770 1 + C C3 1 0.74692295 0.76434864 1.02067139 1 + C C4 1 0.74692069 0.09768246 0.68733982 1 + C C5 1 0.74688194 0.09759429 0.35378518 1 +",-154.4066865 +6137,C-148219-4273-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.61565000 +_cell_length_b 4.86855000 +_cell_length_c 5.79376000 +_cell_angle_alpha 127.13077000 +_cell_angle_beta 88.73686000 +_cell_angle_gamma 112.61234000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.93794333 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53152076 0.88432247 0.00864289 1 + C C1 1 0.82139433 0.21096915 0.34613256 1 + C C2 1 0.22768582 0.21155887 0.32530921 1 + C C3 1 0.46911646 0.40221781 1.02912470 1 + C C4 1 0.19080361 0.88460454 0.33584717 1 + C C5 1 0.80671034 0.73282651 0.82091707 1 + C C6 1 0.25555665 0.04827111 0.00298991 1 + C C7 1 0.76392725 0.73270490 0.37204934 1 + C C8 1 0.63065869 0.04821822 0.50548572 1 + C C9 1 0.20935017 0.58123254 1.02063023 1 + C C10 1 -0.22918558 0.40204641 0.83341957 1 + C C11 1 0.68113039 0.52350298 0.49192525 1 +",-154.27163166666665 +4926,C-141029-5572-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.25827000 +_cell_length_b 4.59737000 +_cell_length_c 4.34354000 +_cell_angle_alpha 52.79588000 +_cell_angle_beta 64.55657000 +_cell_angle_gamma 58.56655000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.96522969 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87873354 0.33979796 0.76774127 1 + C C1 1 0.20177978 0.92895705 0.82786980 1 + C C2 1 0.21419369 0.55649403 0.20059344 1 + C C3 1 0.18138351 0.86753225 0.51909897 1 + C C4 1 0.18578943 0.49651995 0.61120137 1 + C C5 1 0.82689671 0.51221154 0.35824640 1 + C C6 1 0.52600071 0.92475921 0.19613228 1 + C C7 1 0.60480030 0.24755369 0.13907306 1 + C C8 1 0.79111028 0.16001195 0.43083137 1 + C C9 1 0.47533805 0.08715377 0.78347335 1 +",-154.079421 +1646,C-142808-2016-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47354000 +_cell_length_b 6.21498000 +_cell_length_c 6.87173000 +_cell_angle_alpha 86.93614000 +_cell_angle_beta 79.33991000 +_cell_angle_gamma 80.77294000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 102.44185672 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67825160 0.90601167 0.19009801 1 + C C1 1 0.05646917 0.50148233 0.45793813 1 + C C2 1 0.35995536 0.63337909 0.75422845 1 + C C3 1 0.84455639 0.11094861 0.12155123 1 + C C4 1 0.68810666 0.14020796 0.55229675 1 + C C5 1 0.54622722 0.17804128 0.78490481 1 + C C6 1 0.39407917 0.40969932 0.85855324 1 + C C7 1 0.47955300 0.83147096 0.38523925 1 + C C8 1 0.26315109 0.22571531 0.19757019 1 + C C9 1 1.04780395 0.06857379 0.88203062 1 + C C10 1 0.17857993 0.24856952 0.45081160 1 + C C11 1 1.20375679 0.81259007 0.90421922 1 + C C12 1 0.90983116 0.66018907 0.63234178 1 + C C13 1 0.67761099 0.55386468 0.13399192 1 + C C14 1 0.66679646 0.77047911 0.03127662 1 + C C15 1 0.25227747 0.43247796 0.07740391 1 + C C16 1 0.87924182 0.88261801 0.50850914 1 + C C17 1 0.56992207 0.58620095 0.35288552 1 +",-154.0793322222222 +7309,C-53838-1497-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.06259000 +_cell_length_b 2.42919000 +_cell_length_c 5.84698000 +_cell_angle_alpha 78.91636000 +_cell_angle_beta 93.73048000 +_cell_angle_gamma 88.20306000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.55469593 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.16081889 -0.05117413 0.99164759 1 + C C1 1 0.05018480 0.50433578 0.88013651 1 + C C2 1 0.82754735 0.61550530 0.65828869 1 + C C3 1 0.71686915 1.17100364 0.54679910 1 + C C4 1 0.38345634 0.83765636 0.21349541 1 + C C5 1 0.49413454 0.28215802 0.32498500 1 +",-154.4439685 +6020,C-107738-4561-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48482000 +_cell_length_b 4.08630000 +_cell_length_c 4.67940000 +_cell_angle_alpha 96.68105000 +_cell_angle_beta 105.45005000 +_cell_angle_gamma 89.99491000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.46162941 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.02761873 0.58360962 0.74969134 1 + C C1 1 0.45478218 0.70283668 0.60547781 1 + C C2 1 0.79691208 0.29588003 0.29363346 1 + C C3 1 0.68386186 -0.01061029 0.06220908 1 + C C4 1 0.51230550 0.05872677 0.72162745 1 + C C5 1 0.29582523 0.52218547 0.29117458 1 + C C6 1 0.18491199 0.76457103 1.06409474 1 + C C7 1 -0.03169347 0.22809820 0.63529925 1 +",-154.36869875 +565,C-73671-1897-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.58556000 +_cell_length_b 3.59563000 +_cell_length_c 4.08890000 +_cell_angle_alpha 75.98651000 +_cell_angle_beta 76.09150000 +_cell_angle_gamma 86.99837000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.64610588 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.92387949 0.56986002 0.18224031 1 + C C1 1 0.80930262 -0.04512387 0.63002803 1 + C C2 1 0.00661152 0.65114122 0.83672124 1 + C C3 1 0.50684559 0.15135591 0.83669220 1 + C C4 1 0.30932577 0.45485736 0.63003214 1 + C C5 1 0.12170602 0.26628310 0.38899609 1 + C C6 1 0.62164643 0.76631561 0.38900126 1 + C C7 1 0.42374666 0.06971015 0.18221303 1 +",-154.1824375 +1561,C-90811-1769-58,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.21871000 +_cell_length_b 3.30244000 +_cell_length_c 4.82681000 +_cell_angle_alpha 77.97481000 +_cell_angle_beta 89.93639000 +_cell_angle_gamma 50.01841000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.60053198 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09590703 0.73533114 0.50504780 1 + C C1 1 0.87603784 0.48597486 1.04736973 1 + C C2 1 0.55260090 0.85972682 0.22059024 1 + C C3 1 0.23945369 0.48607325 0.04745794 1 + C C4 1 0.65869619 0.60945799 0.76280823 1 + C C5 1 0.76990526 0.73648923 0.50511322 1 + C C6 1 0.33262970 0.61056225 0.76285362 1 + C C7 1 0.18940409 0.85967367 0.22056703 1 +",-154.21766875 +1381,C-73631-2702-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.27083000 +_cell_length_b 4.21587000 +_cell_length_c 4.83145000 +_cell_angle_alpha 89.88071000 +_cell_angle_beta 102.09722000 +_cell_angle_gamma 50.51894000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.46486926 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.12503266 0.33900100 0.30779656 1 + C C1 1 0.99982308 0.24577368 0.02318452 1 + C C2 1 0.75268791 0.38837033 0.48126970 1 + C C3 1 0.12523489 0.70223970 0.30814610 1 + C C4 1 0.00152811 0.91959509 1.02335840 1 + C C5 1 0.75220822 0.02483554 0.48085835 1 + C C6 1 0.87610997 0.80769682 0.76584060 1 + C C7 1 -0.12271293 0.48159434 0.76598356 1 +",-154.2111975 +1495,C-172935-9081-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44969000 +_cell_length_b 5.43385000 +_cell_length_c 5.71917000 +_cell_angle_alpha 55.81879000 +_cell_angle_beta 89.97282000 +_cell_angle_gamma 89.96578000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 62.97907480 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35665507 0.56214788 0.88272138 1 + C C1 1 -0.14387700 -0.14951945 0.43178186 1 + C C2 1 0.85621188 0.42319203 0.31165472 1 + C C3 1 0.85602371 0.74733055 0.22059947 1 + C C4 1 0.35584575 0.13209774 0.76710882 1 + C C5 1 -0.14335003 0.65161316 0.74102892 1 + C C6 1 0.35597673 0.93383044 0.07640776 1 + C C7 1 0.35639710 0.36071504 0.19630216 1 + C C8 1 0.85581587 0.22170494 0.62522674 1 + C C9 1 0.35613392 0.03685956 0.28735346 1 +",-154.201071 +800,C-176675-1406-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50849000 +_cell_length_b 7.14091000 +_cell_length_c 5.34783000 +_cell_angle_alpha 113.46337000 +_cell_angle_beta 76.47239000 +_cell_angle_gamma 100.07622000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 85.07613346 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34739301 0.62499683 1.00767342 1 + C C1 1 0.82006330 0.20849543 0.63261098 1 + C C2 1 0.44640903 0.51576385 0.69948809 1 + C C3 1 0.14300808 0.73626158 0.51309739 1 + C C4 1 0.09844730 0.17246547 0.04967972 1 + C C5 1 0.46304450 0.83715116 0.97615478 1 + C C6 1 0.84015216 0.00231762 0.39159783 1 + C C7 1 0.95148476 0.39544862 0.56829866 1 + C C8 1 0.55833083 0.71662799 0.66372316 1 + C C9 1 0.97166880 0.97070960 0.09330517 1 + C C10 1 0.22872985 0.15039857 0.75690524 1 + C C11 1 0.20229600 0.56426225 0.23296308 1 + C C12 1 0.25431234 0.94008675 0.50109949 1 + C C13 1 0.09168414 0.36683508 0.26086159 1 +",-154.08903857142857 +3083,C-13897-9657-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46885000 +_cell_length_b 3.37753000 +_cell_length_c 5.22606000 +_cell_angle_alpha 89.16962000 +_cell_angle_beta 89.99933000 +_cell_angle_gamma 68.55748000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.55692002 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69261336 0.88055463 0.47355641 1 + C C1 1 0.65016564 0.96019353 0.74789575 1 + C C2 1 0.84223568 0.58011939 -0.05020239 1 + C C3 1 0.06211768 0.13617358 0.87264380 1 + C C4 1 0.21649516 0.83081826 0.34941474 1 + C C5 1 0.25472348 0.75503601 0.07493079 1 +",-154.15392266666666 +8307,C-96705-9216-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.31730000 +_cell_length_b 3.51652000 +_cell_length_c 3.51681000 +_cell_angle_alpha 59.99372000 +_cell_angle_beta 89.99220000 +_cell_angle_gamma 89.99533000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.52629253 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26837280 -0.11781748 0.90638644 1 + C C1 1 0.76835384 0.80969292 0.44232586 1 + C C2 1 0.43360104 0.11466502 0.44189770 1 + C C3 1 0.10044089 0.11414081 0.13789591 1 + C C4 1 0.93407320 0.57785988 0.90614432 1 + C C5 1 0.60052773 0.57827245 0.21032357 1 +",-154.40795733333331 +10050,C-127247-3767-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46590000 +_cell_length_b 4.25186000 +_cell_length_c 10.64105000 +_cell_angle_alpha 66.40716000 +_cell_angle_beta 89.58919000 +_cell_angle_gamma 89.00674000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 102.22679598 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20327604 0.54863107 0.42141182 1 + C C1 1 0.65921954 0.32483581 0.62877089 1 + C C2 1 -0.05381944 0.35794094 0.04823801 1 + C C3 1 0.20337032 1.13302633 0.83618223 1 + C C4 1 0.45540701 0.56188056 0.98153770 1 + C C5 1 0.12956229 0.82006630 0.48124790 1 + C C6 1 0.13621921 0.54305784 0.62877394 1 + C C7 1 0.34511532 0.91905049 0.98594995 1 + C C8 1 0.34460760 0.63404784 0.27188568 1 + C C9 1 0.94600220 0.19720906 0.20963610 1 + C C10 1 0.68367916 1.04234247 0.77227434 1 + C C11 1 0.85421244 0.99321409 0.05061430 1 + C C12 1 0.61081149 0.04251128 0.43797897 1 + C C13 1 0.45501233 0.26833113 0.27610325 1 + C C14 1 0.85394971 0.83749643 0.20727740 1 + C C15 1 0.61081973 0.65985594 0.81979790 1 + C C16 1 0.68350523 0.32991697 0.48529936 1 + C C17 1 1.12978974 0.52444874 0.77638948 1 +",-154.20780222222223 +6141,C-57120-3338-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.32154000 +_cell_length_b 3.32310000 +_cell_length_c 5.44484000 +_cell_angle_alpha 52.82001000 +_cell_angle_beta 86.30298000 +_cell_angle_gamma 83.32812000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.55789982 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38688150 0.84545872 1.04302814 1 + C C1 1 0.90920755 0.05265135 0.35921023 1 + C C2 1 0.28285712 0.96627633 0.52618533 1 + C C3 1 0.30451294 0.63932354 -0.12409099 1 + C C4 1 0.55384438 0.40772344 0.35944806 1 + C C5 1 0.63625840 0.61379901 0.52652669 1 + C C6 1 1.03113571 0.20083412 1.04327614 1 + C C7 1 0.65754180 0.28698270 0.87629980 1 +",-154.18973375 +7769,C-176681-3152-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43070000 +_cell_length_b 3.21579000 +_cell_length_c 6.59632000 +_cell_angle_alpha 90.96066000 +_cell_angle_beta 111.77290000 +_cell_angle_gamma 112.07241000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.63675135 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.10294485 0.08674179 1.03316948 1 + C C1 1 0.43731550 0.64319032 0.58820831 1 + C C2 1 0.43665456 0.30589482 0.25574593 1 + C C3 1 0.10309722 0.41975072 0.36609335 1 + C C4 1 0.43584990 0.97333861 0.92220979 1 + C C5 1 1.10370456 0.75497035 0.69953224 1 +",-154.46533866666667 +3819,C-134199-8894-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50825000 +_cell_length_b 3.94576000 +_cell_length_c 4.77726000 +_cell_angle_alpha 93.19723000 +_cell_angle_beta 98.28957000 +_cell_angle_gamma 79.91537000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.04087437 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47863874 0.04927965 0.56390509 1 + C C1 1 0.18836703 0.96447516 0.03292492 1 + C C2 1 0.29655425 0.23439890 0.27979920 1 + C C3 1 1.00663222 0.14984672 0.74954579 1 + C C4 1 0.66629167 0.67963662 0.53408680 1 + C C5 1 0.73081622 0.72303625 0.03742348 1 + C C6 1 -0.18527119 0.51944671 0.77807260 1 + C C7 1 0.75225786 0.47577380 0.27505202 1 +",-154.12853125 +8650,C-50231-4728-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42664000 +_cell_length_b 10.12382000 +_cell_length_c 6.75447000 +_cell_angle_alpha 64.91490000 +_cell_angle_beta 100.94205000 +_cell_angle_gamma 97.23555000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 147.35961561 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70645514 0.98656276 0.25515916 1 + C C1 1 0.93476133 0.25087019 0.41902510 1 + C C2 1 0.18979670 1.05047592 0.15897362 1 + C C3 1 0.16500482 0.75888023 0.40846230 1 + C C4 1 0.71855861 0.83858721 0.43100208 1 + C C5 1 0.44252832 0.02858917 0.64906033 1 + C C6 1 0.44541996 0.18067637 0.50631931 1 + C C7 1 0.13525554 0.31001305 0.81054067 1 + C C8 1 0.92479811 0.95216026 0.69238291 1 + C C9 1 0.20644163 0.62046089 0.62416045 1 + C C10 1 0.49332201 0.69456220 0.14498721 1 + C C11 1 0.67797858 0.53602846 0.65501196 1 + C C12 1 0.38807270 0.45879079 0.14496208 1 + C C13 1 0.90086340 0.38928572 0.23488656 1 + C C14 1 0.63938795 0.38990169 0.73801806 1 + C C15 1 0.14806462 0.17640438 -0.03285903 1 + C C16 1 0.32740791 0.70778229 0.76918573 1 + C C17 1 1.04694876 0.72365253 0.21804042 1 + C C18 1 0.83694017 0.80635505 0.68474683 1 + C C19 1 0.39038222 0.61617144 1.00467256 1 +",-154.0924915 +6407,C-57144-6540-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48316000 +_cell_length_b 5.11053000 +_cell_length_c 8.55071000 +_cell_angle_alpha 117.84213000 +_cell_angle_beta 89.99624000 +_cell_angle_gamma 89.99291000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 95.94931787 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56892390 0.11812738 0.47788106 1 + C C1 1 0.06877243 0.80882920 1.01947404 1 + C C2 1 0.06858260 0.62961412 0.27540802 1 + C C3 1 0.06907059 0.92648975 0.44184470 1 + C C4 1 0.56915192 0.61225265 0.73670332 1 + C C5 1 0.06870328 0.16184398 0.74522757 1 + C C6 1 0.56899520 0.65891773 0.57308963 1 + C C7 1 0.06849816 0.34372857 0.29047865 1 + C C8 1 0.06892957 0.76625085 0.83704525 1 + C C9 1 0.06789684 0.13538429 0.08791205 1 + C C10 1 0.56857489 0.62764326 0.18549465 1 + C C11 1 0.56872825 0.71746334 1.06696452 1 + C C12 1 0.56864961 0.34400647 0.39940743 1 + C C13 1 1.06904605 0.84083744 0.58533064 1 + C C14 1 1.06788741 1.09551632 0.90469978 1 + C C15 1 0.56898272 0.28672766 0.69251699 1 +",-154.06679625 +6432,C-136241-2721-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.55806000 +_cell_length_b 3.69267000 +_cell_length_c 4.59780000 +_cell_angle_alpha 90.12890000 +_cell_angle_beta 91.13786000 +_cell_angle_gamma 71.57960000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 73.40726655 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.96932477 0.59022483 0.33680030 1 + C C1 1 0.24259243 0.43590626 0.48864079 1 + C C2 1 0.74972090 0.46937851 0.46994084 1 + C C3 1 0.32129395 0.80581465 0.11495693 1 + C C4 1 0.45999382 0.56532067 0.35933224 1 + C C5 1 0.00052828 0.81504219 1.10399735 1 + C C6 1 0.88829907 0.22720041 0.71330778 1 + C C7 1 0.76432227 1.02328402 0.90815880 1 + C C8 1 0.21023055 0.21343274 0.72279460 1 + C C9 1 0.44537824 0.00976792 0.92001337 1 +",-154.19476400000002 +6029,C-130499-1826-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.93009000 +_cell_length_b 3.63661000 +_cell_length_c 4.82439000 +_cell_angle_alpha 112.16677000 +_cell_angle_beta 89.22151000 +_cell_angle_gamma 110.66327000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.11867932 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17043138 0.83209395 0.34658534 1 + C C1 1 0.17135488 0.27350794 0.84537991 1 + C C2 1 1.17142786 0.86654489 0.65280641 1 + C C3 1 0.17039698 0.42516871 0.15385821 1 + C C4 1 0.17420311 0.48695908 0.65355372 1 + C C5 1 0.16720939 0.21136923 0.34547851 1 +",-154.1424395 +395,C-102866-2261-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42571000 +_cell_length_b 6.19430000 +_cell_length_c 4.15705000 +_cell_angle_alpha 109.78979000 +_cell_angle_beta 90.09402000 +_cell_angle_gamma 101.20112000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.49962369 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67938410 0.44510354 0.64678415 1 + C C1 1 0.13756619 0.37078940 0.10451357 1 + C C2 1 0.99805173 0.07853752 0.49216226 1 + C C3 1 0.45012187 0.98057419 0.34621987 1 + C C4 1 1.12017868 0.32603816 0.73103354 1 + C C5 1 0.35399260 0.79019843 0.03055417 1 + C C6 1 0.65229786 0.40199738 0.27496141 1 + C C7 1 0.80456517 0.69227148 0.88420642 1 +",-154.2221475 +5245,C-177222-86-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.34647000 +_cell_length_b 3.87118000 +_cell_length_c 3.92960000 +_cell_angle_alpha 92.24197000 +_cell_angle_beta 68.22586000 +_cell_angle_gamma 79.30329000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 59.91113392 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35169452 0.69763141 0.20535991 1 + C C1 1 0.59110197 0.22467853 0.72482189 1 + C C2 1 0.67769401 0.69779716 0.20502694 1 + C C3 1 0.53197204 0.99123591 0.49634664 1 + C C4 1 0.29326998 0.46835281 0.97305952 1 + C C5 1 0.91626772 0.22446857 0.72666031 1 + C C6 1 0.20587381 0.99113363 0.49656219 1 + C C7 1 0.96826265 0.46901238 0.97098059 1 +",-154.074525 +10093,C-102887-506-60,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43059000 +_cell_length_b 6.51964000 +_cell_length_c 6.41284000 +_cell_angle_alpha 59.42674000 +_cell_angle_beta 79.28682000 +_cell_angle_gamma 79.49163000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 85.50449225 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.62538952 1.22291978 0.53364458 1 + C C1 1 1.06804071 0.22485245 0.64355736 1 + C C2 1 -0.26527606 0.22472771 0.31043793 1 + C C3 1 0.95869606 0.22347309 0.86646419 1 + C C4 1 0.40119924 0.22499526 0.97702048 1 + C C5 1 0.29214346 0.22277206 0.20034571 1 + C C6 1 0.06502278 0.72503957 0.14523057 1 + C C7 1 0.62248100 0.72297628 0.03541476 1 + C C8 1 0.95569976 0.72341999 0.36827729 1 + C C9 1 0.28944425 0.72253672 0.70218733 1 + C C10 1 0.39816569 0.72476243 0.47888484 1 + C C11 1 0.73187869 0.72457026 0.81233926 1 +",-154.44178333333335 +2527,C-96692-7228-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.38370000 +_cell_length_b 2.46626000 +_cell_length_c 6.24987000 +_cell_angle_alpha 78.51944000 +_cell_angle_beta 57.07397000 +_cell_angle_gamma 68.50854000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.73428387 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51349653 -0.00444975 0.68854357 1 + C C1 1 0.38508285 0.39563707 1.01470103 1 + C C2 1 0.68844928 -0.19386258 0.88947202 1 + C C3 1 0.86243118 0.96005623 0.41396548 1 + C C4 1 0.03375130 0.43773093 0.28909638 1 + C C5 1 0.21046716 0.58460590 0.81384902 1 +",-154.16123466666667 +93,C-34639-131-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.43513000 +_cell_length_b 3.48772000 +_cell_length_c 4.61221000 +_cell_angle_alpha 68.56679000 +_cell_angle_beta 87.52313000 +_cell_angle_gamma 85.34481000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 51.26127736 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56966825 0.28302310 0.03619782 1 + C C1 1 0.50851330 -0.02381197 0.88162268 1 + C C2 1 -0.14855316 0.64485847 0.86962638 1 + C C3 1 0.41863978 0.19854931 0.55463297 1 + C C4 1 0.16582955 0.52502453 0.39169274 1 + C C5 1 0.22697603 0.61443895 0.04806263 1 + C C6 1 0.65501092 0.05996195 0.36358025 1 + C C7 1 0.91035722 0.73559456 0.52551972 1 +",-154.115585 +3809,C-102922-4323-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47353000 +_cell_length_b 3.28805000 +_cell_length_c 6.91765000 +_cell_angle_alpha 61.59834000 +_cell_angle_beta 79.69042000 +_cell_angle_gamma 67.87282000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.84497049 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69294811 0.51202890 1.01813641 1 + C C1 1 0.37254902 0.47085078 0.69884867 1 + C C2 1 0.69319815 0.15124751 0.37902560 1 + C C3 1 0.01184135 0.19273246 0.69883131 1 + C C4 1 0.87310803 0.97033595 0.19885446 1 + C C5 1 1.19302870 1.01241093 0.51814353 1 + C C6 1 0.51244854 0.69222689 0.19879981 1 + C C7 1 0.19271011 0.65140358 0.87902622 1 +",-154.3308625 +6586,C-96694-8817-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46077000 +_cell_length_b 4.57012000 +_cell_length_c 7.97501000 +_cell_angle_alpha 103.95404000 +_cell_angle_beta 90.03713000 +_cell_angle_gamma 57.39447000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 72.40009564 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26672532 0.94136151 1.01054629 1 + C C1 1 0.73642415 0.97212288 0.45686985 1 + C C2 1 -0.19719807 0.90566483 0.26426545 1 + C C3 1 0.14546667 1.06267397 0.54324221 1 + C C4 1 0.89290573 0.31537249 0.71548766 1 + C C5 1 0.17059848 0.53758271 0.11676218 1 + C C6 1 0.98683936 0.72121520 0.96358805 1 + C C7 1 -0.12159710 0.32982530 0.11398973 1 + C C8 1 0.25826561 0.44965876 0.79165340 1 + C C9 1 0.14707264 0.06126044 0.21161008 1 +",-154.137344 +2882,C-102909-4745-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43906000 +_cell_length_b 4.14453000 +_cell_length_c 8.76230000 +_cell_angle_alpha 91.61204000 +_cell_angle_beta 98.00853000 +_cell_angle_gamma 89.98832000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 87.67678117 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46712624 0.74901372 0.74554086 1 + C C1 1 0.44984926 0.43778975 0.70419908 1 + C C2 1 0.70047722 -0.06675674 0.20686367 1 + C C3 1 0.10757598 0.36062450 0.00456313 1 + C C4 1 0.85503202 1.12464481 0.51678636 1 + C C5 1 0.23721410 -0.02973134 0.28292087 1 + C C6 1 0.61361773 0.51684110 1.01620075 1 + C C7 1 1.08266535 1.01427453 0.96459036 1 + C C8 1 0.31669747 0.07158815 0.44249523 1 + C C9 1 0.93817111 0.24579244 0.68028177 1 + C C10 1 0.98646345 0.93305701 0.78383610 1 + C C11 1 0.61943928 -0.13050004 0.03717282 1 +",-154.243495 +6859,C-177252-751-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48372000 +_cell_length_b 3.82307000 +_cell_length_c 5.22445000 +_cell_angle_alpha 98.81692000 +_cell_angle_beta 89.99359000 +_cell_angle_gamma 71.04008000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.29639801 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74230009 0.66142728 0.42094823 1 + C C1 1 0.95743184 0.23278863 0.36413895 1 + C C2 1 0.70663656 0.73477618 0.14108280 1 + C C3 1 0.46554818 0.21342667 0.91948736 1 + C C4 1 0.25338812 0.64071690 -0.02365069 1 + C C5 1 0.13111172 0.88357975 0.52720692 1 + C C6 1 0.50470533 0.13821114 0.19882652 1 + C C7 1 0.07676695 -0.00931075 0.81388852 1 +",-154.22019875 +1428,C-189728-4378-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51288000 +_cell_length_b 4.18846000 +_cell_length_c 4.11168000 +_cell_angle_alpha 119.39757000 +_cell_angle_beta 89.99334000 +_cell_angle_gamma 107.58781000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.36404268 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36355604 0.85638406 0.81534340 1 + C C1 1 -0.02505268 1.07968333 0.42673034 1 + C C2 1 0.36323695 0.85598113 0.18382516 1 + C C3 1 0.97512953 0.07961685 0.79565721 1 + C C4 1 0.17009758 0.46805871 0.47081470 1 + C C5 1 0.16996868 0.46781481 0.14002789 1 +",-154.23198816666667 +5623,C-47640-4572-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43101000 +_cell_length_b 4.58672000 +_cell_length_c 6.30191000 +_cell_angle_alpha 105.88283000 +_cell_angle_beta 89.38831000 +_cell_angle_gamma 121.06099000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.16427480 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45071566 0.32413686 0.38560353 1 + C C1 1 1.20105843 0.57449740 0.13578253 1 + C C2 1 0.36587762 0.73919859 0.96818218 1 + C C3 1 0.61567367 0.48896166 0.21806593 1 + C C4 1 -0.04896206 -0.17551151 -0.11421927 1 + C C5 1 0.70077559 0.07416655 0.63562737 1 + C C6 1 0.86538506 0.23866794 0.46791928 1 + C C7 1 0.11562674 -0.01112059 0.71803165 1 +",-154.45935 +7374,C-152595-6978-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45632000 +_cell_length_b 2.53087000 +_cell_length_c 6.38114000 +_cell_angle_alpha 83.03316000 +_cell_angle_beta 90.64574000 +_cell_angle_gamma 90.86172000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.37003162 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64109541 0.30164238 0.81605982 1 + C C1 1 0.63884220 0.44092599 0.59504451 1 + C C2 1 0.14160381 0.13991113 0.15324736 1 + C C3 1 1.13668153 0.50846016 0.48854524 1 + C C4 1 0.14313271 0.23580446 0.92216491 1 + C C5 1 0.13762024 0.60900328 0.25773856 1 +",-154.07519516666667 +5763,C-47668-7767-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48867000 +_cell_length_b 5.29087000 +_cell_length_c 4.76118000 +_cell_angle_alpha 116.43462000 +_cell_angle_beta 121.51452000 +_cell_angle_gamma 89.99546000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.58086696 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46495152 0.19105433 0.48969279 1 + C C1 1 -0.13159646 0.26057022 0.89214294 1 + C C2 1 0.45500422 0.14607772 0.97879077 1 + C C3 1 -0.04674664 0.61312181 0.47765641 1 + C C4 1 0.87819173 0.30531824 0.40290278 1 + C C5 1 1.11008642 0.84300209 1.13397223 1 + C C6 1 0.22300091 0.60812657 0.24760843 1 + C C7 1 0.37983880 0.83799433 0.90394124 1 +",-154.3626225 +5508,C-107771-927-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48265000 +_cell_length_b 5.56771000 +_cell_length_c 5.56879000 +_cell_angle_alpha 46.83846000 +_cell_angle_beta 77.12055000 +_cell_angle_gamma 102.88495000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.48275441 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47307423 0.68953316 0.50593042 1 + C C1 1 0.47276102 0.92290636 0.73836464 1 + C C2 1 0.21191792 -0.07166042 0.26708421 1 + C C3 1 0.47241738 0.07702707 0.89371420 1 + C C4 1 0.21214072 0.54933777 -0.11268836 1 + C C5 1 0.21177889 0.16188113 0.49957160 1 + C C6 1 0.47328707 0.31053628 0.12617203 1 + C C7 1 0.21143617 0.31598806 0.65494405 1 +",-154.23980875 +8164,C-113068-6749-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44933000 +_cell_length_b 3.66127000 +_cell_length_c 9.80589000 +_cell_angle_alpha 78.45117000 +_cell_angle_beta 75.55594000 +_cell_angle_gamma 70.38054000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 79.55615431 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09738569 -0.05850496 0.41185602 1 + C C1 1 0.41966173 0.69494196 0.71372217 1 + C C2 1 -0.06083988 0.28803818 0.89949289 1 + C C3 1 1.14588396 0.45132704 0.10959997 1 + C C4 1 0.82423068 0.69820922 0.80767525 1 + C C5 1 0.65844009 0.28668831 0.67826116 1 + C C6 1 0.74900400 0.36669557 0.04845315 1 + C C7 1 0.58580458 1.10679137 0.84302686 1 + C C8 1 0.49430433 1.02607661 0.47297053 1 + C C9 1 0.92663237 0.64570429 0.23190978 1 + C C10 1 0.31665590 0.74621430 0.28976953 1 + C C11 1 0.30517694 0.10531250 0.62186349 1 +",-154.26841166666665 +6229,C-47627-477-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26351000 +_cell_length_b 4.71114000 +_cell_length_c 4.66475000 +_cell_angle_alpha 76.22529000 +_cell_angle_beta 110.10034000 +_cell_angle_gamma 133.90680000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.52468589 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75343188 0.72912051 0.08078352 1 + C C1 1 0.82062072 0.44196072 0.59284613 1 + C C2 1 0.13115602 0.11286511 0.92545280 1 + C C3 1 0.74791020 0.72923251 0.42557720 1 + C C4 1 0.10583902 0.44167635 0.91354675 1 + C C5 1 0.06434564 0.40027701 0.41347735 1 + C C6 1 0.77878423 0.40047086 0.09276078 1 + C C7 1 0.13702220 0.11297474 0.58067576 1 +",-154.14142625 +1261,C-107744-9535-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45351000 +_cell_length_b 4.16594000 +_cell_length_c 5.64934000 +_cell_angle_alpha 60.35488000 +_cell_angle_beta 102.60830000 +_cell_angle_gamma 89.98680000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.57432836 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60057335 0.23779344 0.89926015 1 + C C1 1 0.56468818 0.93004425 0.84124835 1 + C C2 1 0.82737127 0.67841618 0.37278875 1 + C C3 1 0.13243902 0.68820769 -0.02381227 1 + C C4 1 0.29826352 0.53353491 0.31455140 1 + C C5 1 1.10946715 0.37994602 0.91886652 1 + C C6 1 0.86435092 0.93951796 0.44498097 1 + C C7 1 0.39265848 1.08464694 0.50284232 1 +",-154.1673425 +8149,C-134179-5260-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48287000 +_cell_length_b 3.79252000 +_cell_length_c 5.93362000 +_cell_angle_alpha 97.34678000 +_cell_angle_beta 102.08174000 +_cell_angle_gamma 89.99062000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 54.16643844 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60407590 0.26685866 0.96979970 1 + C C1 1 0.69586115 0.59198837 0.15316366 1 + C C2 1 0.27281437 0.62567334 0.30678456 1 + C C3 1 0.69184861 1.00230009 0.14450058 1 + C C4 1 0.35981140 0.36267660 0.48137133 1 + C C5 1 0.92789271 0.35558380 0.61774170 1 + C C6 1 1.03535058 0.27476591 0.83309702 1 + C C7 1 0.26839538 0.03515253 0.29753495 1 +",-154.085735 +533,C-92128-7037-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45645000 +_cell_length_b 6.79364000 +_cell_length_c 6.66310000 +_cell_angle_alpha 112.96440000 +_cell_angle_beta 99.96458000 +_cell_angle_gamma 95.48827000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 99.19300476 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03126839 1.01448807 0.64464269 1 + C C1 1 0.03852484 0.51202617 0.69491273 1 + C C2 1 0.70426461 0.81867748 -0.01094631 1 + C C3 1 0.77845409 1.04537068 0.98694715 1 + C C4 1 -0.12795440 0.05790154 0.43341919 1 + C C5 1 1.07575073 0.50602754 0.20836837 1 + C C6 1 0.73040914 0.83260271 0.23818751 1 + C C7 1 0.47831399 0.40083919 0.60555403 1 + C C8 1 0.59521690 0.01187719 0.74362242 1 + C C9 1 0.13399107 0.70400049 -0.12384365 1 + C C10 1 0.19304973 0.71775525 0.24967947 1 + C C11 1 0.36937955 0.17033836 1.08045874 1 + C C12 1 0.40457064 0.18825209 0.46112533 1 + C C13 1 0.51483302 0.38868435 0.16576482 1 +",-154.09802642857144 +6129,C-130509-1794-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43865000 +_cell_length_b 5.13811000 +_cell_length_c 6.51873000 +_cell_angle_alpha 113.12890000 +_cell_angle_beta 118.89050000 +_cell_angle_gamma 68.94299000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 64.29229941 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68422949 0.31990360 0.08233225 1 + C C1 1 0.93492144 0.03841885 0.16929039 1 + C C2 1 0.79569822 0.61850816 0.27658710 1 + C C3 1 0.99816688 0.29577001 0.92498675 1 + C C4 1 0.47628474 0.91146299 0.63189542 1 + C C5 1 0.57766293 0.44745465 0.73208103 1 + C C6 1 0.48008522 0.64365489 0.43392927 1 + C C7 1 -0.10068611 0.49546048 0.62934598 1 + C C8 1 0.54688887 0.89965777 0.18971577 1 + C C9 1 0.00322031 1.02715460 0.72772163 1 +",-154.116693 +909,C-184086-7799-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48049000 +_cell_length_b 5.04076000 +_cell_length_c 5.46376000 +_cell_angle_alpha 122.83112000 +_cell_angle_beta 89.99357000 +_cell_angle_gamma 90.00533000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.40439376 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.42037069 0.86334285 0.05708683 1 + C C1 1 0.57962198 0.51845791 0.50376947 1 + C C2 1 1.07960903 0.38882285 0.31110816 1 + C C3 1 1.07963124 1.03184978 0.22836915 1 + C C4 1 0.57961953 0.33406839 0.64631249 1 + C C5 1 1.07949582 0.03180004 0.76157753 1 + C C6 1 0.57950379 0.86321349 0.76421509 1 + C C7 1 0.57959965 0.51838821 0.97309902 1 + C C8 1 0.07956996 0.13069503 0.54441777 1 + C C9 1 0.07951720 0.38845305 0.03589168 1 +",-154.33689199999998 +9534,C-57129-5279-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43215000 +_cell_length_b 4.71968000 +_cell_length_c 6.35187000 +_cell_angle_alpha 63.76697000 +_cell_angle_beta 74.90907000 +_cell_angle_gamma 64.30615000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.72303286 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.04990207 0.88709425 0.50831850 1 + C C1 1 0.30082726 0.38679144 0.25720844 1 + C C2 1 0.38389299 0.21950048 0.84173446 1 + C C3 1 0.54989814 0.88710546 0.00831940 1 + C C4 1 0.80085967 0.38677464 0.75717005 1 + C C5 1 -0.11614409 0.21951232 0.34177798 1 + C C6 1 0.63490374 0.71922293 0.59063176 1 + C C7 1 0.13486972 0.71923927 1.09064881 1 +",-154.46009875 +873,C-152560-3717-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45849000 +_cell_length_b 3.40160000 +_cell_length_c 5.93287000 +_cell_angle_alpha 63.08832000 +_cell_angle_beta 77.96906000 +_cell_angle_gamma 68.67664000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.15614575 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20417683 0.76943155 0.08030907 1 + C C1 1 0.71250763 0.87937365 -0.04641848 1 + C C2 1 0.57312569 0.62747099 0.48401640 1 + C C3 1 0.17477276 0.55414437 0.35610493 1 + C C4 1 0.74197223 0.09585410 0.67775517 1 + C C5 1 0.34349695 0.02311604 0.54962211 1 +",-154.14465099999998 +5963,C-76054-3397-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49225000 +_cell_length_b 3.29502000 +_cell_length_c 10.02558000 +_cell_angle_alpha 109.22259000 +_cell_angle_beta 82.75826000 +_cell_angle_gamma 112.19495000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.97964714 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89773871 0.23669268 0.82200067 1 + C C1 1 0.21910757 0.67294751 0.61531767 1 + C C2 1 1.22138167 0.44220690 0.38370202 1 + C C3 1 -0.09612647 0.59368545 0.17710090 1 + C C4 1 0.71748883 0.98597329 0.92906471 1 + C C5 1 0.53821373 0.52142864 0.82208916 1 + C C6 1 0.71863482 0.76201277 0.70431725 1 + C C7 1 0.40110233 -0.08160287 0.49944848 1 + C C8 1 -0.27734234 0.12850972 1.07013758 1 + C C9 1 0.72206468 0.35299678 0.29469656 1 + C C10 1 1.04083639 0.19678891 0.49937185 1 + C C11 1 0.54371459 0.87796751 0.17718716 1 +",-154.18530333333334 +6079,C-189703-1540-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.50466000 +_cell_length_b 3.82148000 +_cell_length_c 4.20604000 +_cell_angle_alpha 97.49795000 +_cell_angle_beta 117.30104000 +_cell_angle_gamma 110.17250000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.08267974 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.80019883 0.65813846 0.41989482 1 + C C1 1 0.46631119 0.32502072 0.41964439 1 + C C2 1 0.46693049 0.32470281 0.75320017 1 + C C3 1 0.13363881 -0.00861914 0.75315526 1 + C C4 1 1.13266727 0.99154087 1.08608984 1 + C C5 1 0.79903731 0.65834548 1.08593623 1 +",-154.41381016666665 +2475,C-136251-4147-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44697000 +_cell_length_b 6.45765000 +_cell_length_c 9.12145000 +_cell_angle_alpha 126.68966000 +_cell_angle_beta 120.41625000 +_cell_angle_gamma 76.60425000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 99.14772655 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.12727426 0.49072367 0.89680254 1 + C C1 1 0.50697940 0.50192893 0.55010700 1 + C C2 1 0.73092058 0.68886681 0.29298285 1 + C C3 1 0.48225820 0.51944147 0.82782807 1 + C C4 1 0.44455785 0.43551338 1.05353311 1 + C C5 1 0.09229035 0.06148476 0.34849009 1 + C C6 1 0.00402342 0.51224719 0.36674751 1 + C C7 1 1.19671601 0.59754644 0.68181220 1 + C C8 1 0.30343507 0.88678228 0.81179010 1 + C C9 1 0.53339527 0.19830533 0.36327831 1 + C C10 1 0.38294402 0.34228478 0.26065428 1 + C C11 1 0.85218104 1.01384137 -0.12252848 1 + C C12 1 0.20575504 0.83563443 0.32873676 1 + C C13 1 1.01593717 0.29062426 0.04579204 1 +",-154.12267285714285 +8595,C-13696-4228-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.34600000 +_cell_length_b 4.91418000 +_cell_length_c 6.37260000 +_cell_angle_alpha 90.40696000 +_cell_angle_beta 115.31229000 +_cell_angle_gamma 102.07421000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 92.07397393 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08746618 0.06056433 0.27894775 1 + C C1 1 0.33101562 0.87399333 0.88646724 1 + C C2 1 0.03043798 0.33450546 0.58355696 1 + C C3 1 0.80557571 0.29550127 0.77021038 1 + C C4 1 0.51820286 0.00292318 0.72065635 1 + C C5 1 0.95936771 0.58337126 0.14841803 1 + C C6 1 0.39296208 0.26177481 0.20037199 1 + C C7 1 1.31679482 0.83571291 0.25883585 1 + C C8 1 0.75143358 0.77559617 0.69607760 1 + C C9 1 0.54936349 1.01867008 0.13023070 1 + C C10 1 0.09960990 1.04760648 0.51109023 1 + C C11 1 0.49854428 0.60285956 0.95644693 1 + C C12 1 0.14838509 0.41375455 1.01432739 1 + C C13 1 -0.27045047 0.77364488 0.45960066 1 + C C14 1 0.80141168 0.48515481 0.36498894 1 + C C15 1 0.50975169 0.49878640 0.73854630 1 +",-154.102391875 +860,C-34660-1476-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.69991000 +_cell_length_b 4.28333000 +_cell_length_c 4.26812000 +_cell_angle_alpha 121.12349000 +_cell_angle_beta 103.54366000 +_cell_angle_gamma 97.38508000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 53.70309102 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.13088447 0.05929534 0.37508673 1 + C C1 1 1.08586947 0.72011754 0.71096716 1 + C C2 1 0.17273721 0.08890696 0.74279629 1 + C C3 1 0.27134218 0.44961716 0.44297678 1 + C C4 1 0.68693306 0.64887615 0.72088375 1 + C C5 1 0.23228747 0.42038318 0.07593939 1 + C C6 1 0.31516262 0.78840544 0.10629283 1 + C C7 1 0.71476202 0.86075502 0.09730536 1 +",-154.0855825 +5,C-28215-4713-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47571000 +_cell_length_b 4.89153000 +_cell_length_c 6.53200000 +_cell_angle_alpha 98.91404000 +_cell_angle_beta 86.64061000 +_cell_angle_gamma 96.69427000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 77.54813051 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.11797987 0.74060731 0.86563444 1 + C C1 1 0.16010789 -0.06252962 0.51318087 1 + C C2 1 0.48721413 0.45814630 0.36059792 1 + C C3 1 0.45558985 0.55222616 0.14006503 1 + C C4 1 0.36070797 0.10768640 0.32651987 1 + C C5 1 -0.01513959 0.71349560 1.09894123 1 + C C6 1 0.40342516 0.30465116 0.97347147 1 + C C7 1 0.84498876 0.14212335 1.00241660 1 + C C8 1 0.53476439 0.33208780 0.74023577 1 + C C9 1 1.03336446 0.58827211 0.47927550 1 + C C10 1 0.67771296 0.90310993 0.83651217 1 + C C11 1 0.64069601 1.02464815 0.64176124 1 + C C12 1 0.87921138 0.02059411 0.19775863 1 + C C13 1 1.06383927 0.49327514 0.69947097 1 +",-154.1517464285714 +5842,C-57140-5474-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52402000 +_cell_length_b 4.44758000 +_cell_length_c 4.37012000 +_cell_angle_alpha 73.91415000 +_cell_angle_beta 94.16860000 +_cell_angle_gamma 99.08986000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.52368631 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39063872 -0.03367980 0.18168400 1 + C C1 1 0.61729857 0.30980849 0.15890914 1 + C C2 1 0.81825498 0.43869153 0.42760342 1 + C C3 1 0.56581842 0.49306716 0.87116269 1 + C C4 1 0.33878315 0.32885873 0.63423776 1 + C C5 1 0.85378692 0.80512576 0.36124810 1 + C C6 1 0.31305929 0.97957419 0.81398752 1 + C C7 1 0.77607123 0.82366285 0.72118566 1 +",-154.0791575 +5044,C-113032-4206-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45672000 +_cell_length_b 3.66484000 +_cell_length_c 6.44198000 +_cell_angle_alpha 105.99791000 +_cell_angle_beta 90.04992000 +_cell_angle_gamma 109.57540000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.25258828 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87452283 0.30194609 0.05004630 1 + C C1 1 0.10034102 0.75151525 1.10166445 1 + C C2 1 0.82102868 0.19517270 0.42417622 1 + C C3 1 0.37115943 0.29452251 0.53004462 1 + C C4 1 0.46770611 0.49002176 0.76656550 1 + C C5 1 1.09219200 0.73783027 0.85408945 1 + C C6 1 0.31590730 0.18671916 0.90430832 1 + C C7 1 0.72295265 0.99830057 0.18809285 1 +",-154.28885625 +859,C-9597-1186-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47363000 +_cell_length_b 4.80353000 +_cell_length_c 5.94070000 +_cell_angle_alpha 74.14018000 +_cell_angle_beta 89.99940000 +_cell_angle_gamma 75.06566000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 65.41909752 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.65260393 0.20986997 0.19676543 1 + C C1 1 0.37748508 0.76485021 0.14211656 1 + C C2 1 0.86448292 0.79190237 -0.01130075 1 + C C3 1 0.31922861 0.87656592 0.53011875 1 + C C4 1 0.71080345 0.09821005 0.80878755 1 + C C5 1 0.58402462 0.34828318 0.93267936 1 + C C6 1 0.19782329 0.12523008 0.65539231 1 + C C7 1 -0.01403048 0.54323020 0.86342937 1 + C C8 1 0.53127058 0.45852422 0.32205541 1 + C C9 1 0.25062918 1.01492882 0.26602276 1 + C C10 1 0.91730373 0.68161824 0.59935809 1 + C C11 1 1.04424519 0.43151596 0.47546857 1 +",-154.5218475 +7814,C-130550-4259-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50124000 +_cell_length_b 6.24832000 +_cell_length_c 5.44566000 +_cell_angle_alpha 71.77738000 +_cell_angle_beta 80.20234000 +_cell_angle_gamma 92.86841000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 79.17422597 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.72188852 0.40972128 0.86857404 1 + C C1 1 0.74055761 0.55719791 0.38197169 1 + C C2 1 0.22023879 0.25917320 0.25367070 1 + C C3 1 0.31488938 0.50825481 0.24000257 1 + C C4 1 0.65880341 0.37914468 0.64768151 1 + C C5 1 0.71994038 0.80537064 0.38701925 1 + C C6 1 0.17882668 0.85272822 0.53067154 1 + C C7 1 0.78171887 0.98166045 0.09277458 1 + C C8 1 0.32404312 0.96133156 0.93448378 1 + C C9 1 0.16577132 0.75336670 0.83794374 1 + C C10 1 0.59949542 0.61478545 -0.05985413 1 + C C11 1 0.56158547 0.13905986 0.66203351 1 + C C12 1 0.12300039 0.09676816 0.52199745 1 + C C13 1 0.75604275 0.22131048 0.11057539 1 +",-154.148835 +6966,C-189734-3200-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.54166000 +_cell_length_b 4.15027000 +_cell_length_c 6.83755000 +_cell_angle_alpha 65.97286000 +_cell_angle_beta 68.10928000 +_cell_angle_gamma 71.91035000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.04567456 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.05853700 0.77813547 0.40073632 1 + C C1 1 0.19750533 0.36791007 -0.03191779 1 + C C2 1 0.50003083 0.60896476 0.54440892 1 + C C3 1 -0.10531303 0.15796416 0.37626955 1 + C C4 1 0.24070117 0.68549695 0.76420312 1 + C C5 1 -0.05526991 0.46671401 0.17288183 1 + C C6 1 0.61407461 0.92103306 0.77217421 1 + C C7 1 0.31792952 0.70109904 0.18101497 1 + C C8 1 0.66467562 0.22915031 0.56873470 1 + C C9 1 0.36093576 0.01981928 0.97707507 1 +",-154.196574 +287,C-40144-9743-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.02647000 +_cell_length_b 4.21050000 +_cell_length_c 4.21034000 +_cell_angle_alpha 59.99515000 +_cell_angle_beta 77.40847000 +_cell_angle_gamma 64.35412000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.88464608 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.19386153 0.16524858 0.83266263 1 + C C1 1 0.20299790 0.82869644 0.16599701 1 + C C2 1 0.20284221 0.49540990 0.83266508 1 + C C3 1 0.19384662 0.49858367 0.16598693 1 + C C4 1 0.20287002 0.16206707 0.49933144 1 + C C5 1 0.19384203 0.83191024 0.49932971 1 +",-154.43311666666668 +3794,C-130503-1906-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45754000 +_cell_length_b 4.48393000 +_cell_length_c 7.90248000 +_cell_angle_alpha 76.39442000 +_cell_angle_beta 90.06289000 +_cell_angle_gamma 74.09074000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 81.19478983 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.10654632 0.93269496 0.92423570 1 + C C1 1 0.04718295 0.62421827 0.03743853 1 + C C2 1 0.77007478 0.18729705 1.02045350 1 + C C3 1 0.89496154 0.92040700 0.36234706 1 + C C4 1 0.76002790 0.19794408 0.21370065 1 + C C5 1 0.41234474 -0.10696321 0.63615182 1 + C C6 1 0.35623209 0.00862500 0.80259217 1 + C C7 1 0.59973200 0.52191056 0.66153969 1 + C C8 1 0.84097701 1.03384731 0.52890702 1 + C C9 1 0.64834556 0.41477676 0.48981403 1 + C C10 1 0.14231807 0.42785953 0.21858423 1 + C C11 1 0.17614764 0.37615211 0.94800691 1 + C C12 1 1.17120787 0.38069408 0.76017004 1 + C C13 1 0.07579148 0.55845610 0.38208934 1 +",-154.17670785714287 +1486,C-141018-4458-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44345000 +_cell_length_b 4.18038000 +_cell_length_c 6.64929000 +_cell_angle_alpha 96.99086000 +_cell_angle_beta 89.91194000 +_cell_angle_gamma 90.02358000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 67.41447847 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67655486 0.33293071 1.00339427 1 + C C1 1 1.18024446 0.70707865 0.73637450 1 + C C2 1 0.67811455 0.68604455 0.05423192 1 + C C3 1 0.68136576 0.78730992 0.29359118 1 + C C4 1 0.68190539 0.49180631 0.42350712 1 + C C5 1 1.17828599 0.81932475 -0.04100505 1 + C C6 1 0.18162090 0.97714808 0.34480345 1 + C C7 1 0.18204107 0.29534439 0.39294396 1 + C C8 1 0.17627462 0.17518633 0.98734913 1 + C C9 1 0.68076211 0.64456469 0.64004362 1 +",-154.243163 +3685,C-193942-6433-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46229000 +_cell_length_b 3.39556000 +_cell_length_c 5.30185000 +_cell_angle_alpha 85.23434000 +_cell_angle_beta 89.99919000 +_cell_angle_gamma 68.82652000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.17108960 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83993986 0.60836559 0.69191286 1 + C C1 1 0.61107584 0.06435451 0.62268037 1 + C C2 1 0.46214756 0.35397842 0.09444632 1 + C C3 1 0.43508742 0.41703965 0.81894775 1 + C C4 1 0.97642571 0.32464257 0.22131720 1 + C C5 1 0.01482571 0.25630676 0.49700201 1 +",-154.1614155 +2496,C-145315-3954-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.71259000 +_cell_length_b 4.13653000 +_cell_length_c 5.45292000 +_cell_angle_alpha 113.20786000 +_cell_angle_beta 105.91758000 +_cell_angle_gamma 94.19621000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 72.44148191 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33600664 1.04486355 0.39481521 1 + C C1 1 0.62671247 0.48307646 0.23043112 1 + C C2 1 0.41121514 0.39288739 0.92849692 1 + C C3 1 0.99033497 0.36443855 0.90522525 1 + C C4 1 -0.02495748 0.33227613 0.19157881 1 + C C5 1 0.68530153 0.89418110 0.35647849 1 + C C6 1 0.39481926 0.41547519 0.39731446 1 + C C7 1 0.58506572 0.74343548 0.67948510 1 + C C8 1 0.31957839 1.01332904 0.68193298 1 + C C9 1 0.91674063 0.96283788 0.18954283 1 + C C10 1 -0.27495229 0.63346927 -0.09272318 1 + C C11 1 0.89962833 -0.01634365 0.65841661 1 +",-154.068535 +7610,C-145335-4867-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43861000 +_cell_length_b 7.44451000 +_cell_length_c 8.32531000 +_cell_angle_alpha 65.62521000 +_cell_angle_beta 72.87874000 +_cell_angle_gamma 99.42972000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 124.29838036 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30039164 0.34690697 0.63665234 1 + C C1 1 0.79850986 0.70894671 0.81979988 1 + C C2 1 0.42343765 0.01864801 0.35436383 1 + C C3 1 -0.04891525 0.39109223 0.50915502 1 + C C4 1 0.81296979 0.58391003 0.74193939 1 + C C5 1 0.85909704 0.91986581 0.36931833 1 + C C6 1 0.20177680 0.62555916 0.37768173 1 + C C7 1 -0.00676085 0.27029299 0.40700719 1 + C C8 1 0.36828683 0.54165635 0.66628574 1 + C C9 1 0.28065184 0.77987975 -0.12646173 1 + C C10 1 0.68064785 0.69822297 0.43528540 1 + C C11 1 0.03502472 0.70493642 0.08457142 1 + C C12 1 0.43396464 0.68224406 0.17448123 1 + C C13 1 0.49563176 0.20350000 0.37141695 1 + C C14 1 1.04715120 0.11725355 0.77299632 1 + C C15 1 0.46412087 0.01286938 0.80365026 1 +",-154.2012075 +1410,C-57113-4466-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42856000 +_cell_length_b 4.15026000 +_cell_length_c 6.29779000 +_cell_angle_alpha 76.69792000 +_cell_angle_beta 101.08862000 +_cell_angle_gamma 89.99457000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 60.55471867 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.28683371 1.05897328 0.34511415 1 + C C1 1 1.05716338 0.20067417 0.89195356 1 + C C2 1 0.40116353 1.07212023 0.58266491 1 + C C3 1 0.27293593 0.72191091 0.30640545 1 + C C4 1 0.73136206 0.24118247 0.23499980 1 + C C5 1 0.75760186 0.57612099 0.27878092 1 + C C6 1 -0.04646719 0.10998032 0.68439452 1 + C C7 1 0.61109232 0.23325823 -0.00440181 1 +",-154.27155375 +4769,C-145355-492-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48319000 +_cell_length_b 4.82503000 +_cell_length_c 5.74547000 +_cell_angle_alpha 89.98358000 +_cell_angle_beta 77.50849000 +_cell_angle_gamma 90.00393000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.20959572 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.97316335 0.78193751 0.93662219 1 + C C1 1 0.66404481 0.68508255 0.55630144 1 + C C2 1 0.90510744 0.51459067 0.07303503 1 + C C3 1 -0.02679435 0.24671785 0.93668662 1 + C C4 1 0.32747287 0.51440557 0.22860498 1 + C C5 1 0.30464035 1.01444558 0.27313151 1 + C C6 1 0.54776536 0.84435235 0.78828947 1 + C C7 1 1.23688050 0.28151005 0.40927734 1 + C C8 1 0.23744525 0.74622618 0.40895066 1 + C C9 1 0.66363428 0.34409533 0.55645219 1 + C C10 1 0.88298621 0.01473154 0.11682100 1 + C C11 1 0.54766393 0.18551292 0.78845617 1 +",-154.44288333333333 +5267,C-145321-8105-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.89381000 +_cell_length_b 5.28249000 +_cell_length_c 5.24297000 +_cell_angle_alpha 101.72169000 +_cell_angle_beta 89.02821000 +_cell_angle_gamma 118.40759000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 92.48029082 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17179852 0.30905482 0.29534962 1 + C C1 1 0.06305109 0.35893899 1.02078099 1 + C C2 1 0.04574436 0.80526036 0.28964125 1 + C C3 1 0.83136976 1.05098054 0.83902425 1 + C C4 1 0.66439827 1.04691675 0.58331175 1 + C C5 1 0.04320398 0.85644330 0.79932022 1 + C C6 1 0.33812757 0.55691773 0.83973848 1 + C C7 1 0.42357309 0.87656373 0.93164587 1 + C C8 1 0.83403183 0.00026709 0.32966541 1 + C C9 1 0.53898136 0.29988725 0.28924535 1 + C C10 1 0.21359689 0.80962487 0.54538376 1 + C C11 1 0.81470554 0.49761658 0.10809296 1 + C C12 1 0.45401956 0.98073058 0.19865906 1 + C C13 1 0.70577231 0.54741483 0.83387906 1 + C C14 1 0.72605628 0.35004605 0.57898629 1 + C C15 1 0.15155210 0.50652032 0.54981108 1 +",-154.109098125 +6741,C-106861-4375-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43210000 +_cell_length_b 5.09181000 +_cell_length_c 6.30298000 +_cell_angle_alpha 116.41041000 +_cell_angle_beta 124.43243000 +_cell_angle_gamma 75.19028000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.65901411 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.19938141 0.84435181 0.65790443 1 + C C1 1 0.46642889 0.25998855 0.24027788 1 + C C2 1 0.79853753 0.59080467 0.90510832 1 + C C3 1 0.46778321 0.01234294 0.49213938 1 + C C4 1 0.46699699 0.75998605 0.74034104 1 + C C5 1 0.46508744 0.50752247 -0.01169123 1 + C C6 1 0.79865323 0.34173927 0.15583774 1 + C C7 1 0.80056860 1.09478974 0.40828884 1 +",-154.44593875 +2042,C-142757-9743-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49513000 +_cell_length_b 5.15239000 +_cell_length_c 4.26473000 +_cell_angle_alpha 118.91846000 +_cell_angle_beta 90.00074000 +_cell_angle_gamma 89.99275000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.99043930 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22155713 0.08280941 0.13879310 1 + C C1 1 0.22129896 0.50196277 0.13084888 1 + C C2 1 0.72127394 0.62786768 1.05179315 1 + C C3 1 0.72160892 0.13667810 0.62643079 1 + C C4 1 0.22172093 0.16281862 0.83717296 1 + C C5 1 0.22135593 0.42235313 0.43241102 1 + C C6 1 0.72140042 0.44912606 0.64345278 1 + C C7 1 0.72156068 0.95665403 1.21793341 1 +",-154.25477875 +9457,C-28254-7962-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.24787000 +_cell_length_b 4.23901000 +_cell_length_c 3.63024000 +_cell_angle_alpha 90.27341000 +_cell_angle_beta 75.61520000 +_cell_angle_gamma 49.86454000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.08369085 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.06261248 0.25942380 -0.07827430 1 + C C1 1 0.48741598 1.04649707 0.15900378 1 + C C2 1 0.27642916 0.67430989 0.54119309 1 + C C3 1 1.06228860 0.62032701 0.92265857 1 + C C4 1 0.48714139 0.40774041 0.15997711 1 + C C5 1 0.27339399 0.99262413 0.54035855 1 +",-154.1855335 +5412,C-72722-2079-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.08433000 +_cell_length_b 4.36623000 +_cell_length_c 4.11517000 +_cell_angle_alpha 59.30228000 +_cell_angle_beta 69.81746000 +_cell_angle_gamma 66.13658000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.89809445 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.23021328 0.23040504 0.83636528 1 + C C1 1 -0.10274141 0.89701189 0.50351496 1 + C C2 1 0.22905653 0.56432555 0.50170720 1 + C C3 1 0.56216128 0.89768728 -0.16539069 1 + C C4 1 0.89601938 0.23096061 0.16857180 1 + C C5 1 0.56402502 0.56370334 0.17027166 1 +",-154.43808566666667 +2702,C-142803-3273-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48777000 +_cell_length_b 4.69759000 +_cell_length_c 4.75948000 +_cell_angle_alpha 103.57673000 +_cell_angle_beta 58.48192000 +_cell_angle_gamma 89.98585000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.58091778 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.03096031 0.44481236 0.45126339 1 + C C1 1 0.30961060 0.86212800 0.11112963 1 + C C2 1 -0.03867270 0.09833315 0.45963433 1 + C C3 1 1.00416841 0.40078437 0.91767762 1 + C C4 1 1.03505229 0.86727361 0.88554571 1 + C C5 1 0.23601609 1.09339657 0.68531189 1 + C C6 1 0.30251235 0.51562730 0.11888724 1 + C C7 1 0.26822566 0.55980904 0.65222947 1 +",-154.363485 +7150,C-28220-4725-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47200000 +_cell_length_b 3.25664000 +_cell_length_c 8.31354000 +_cell_angle_alpha 86.94946000 +_cell_angle_beta 98.50264000 +_cell_angle_gamma 112.15613000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.30397593 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39990143 0.78394720 -0.06376490 1 + C C1 1 0.52364865 0.42655453 0.54061070 1 + C C2 1 0.83932682 0.42535301 0.17300268 1 + C C3 1 -0.02505189 0.42733668 0.44400274 1 + C C4 1 1.14956191 0.42116664 0.79878611 1 + C C5 1 0.60265327 0.42203871 0.70229104 1 + C C6 1 0.72496831 0.06597836 0.30733750 1 + C C7 1 0.03868012 0.06218003 0.93625778 1 + C C8 1 1.08719881 0.78775204 0.30744739 1 + C C9 1 0.28722696 0.42424990 0.06988997 1 +",-154.278932 +413,C-80191-3962-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44223000 +_cell_length_b 6.50787000 +_cell_length_c 4.19466000 +_cell_angle_alpha 108.90194000 +_cell_angle_beta 90.01187000 +_cell_angle_gamma 79.16246000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 61.81628220 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70946129 0.83862303 0.88007488 1 + C C1 1 0.39335995 0.45041176 0.93345767 1 + C C2 1 0.92603447 0.39747199 0.40824685 1 + C C3 1 0.05058138 0.15349018 0.24348016 1 + C C4 1 0.89921622 0.44007019 0.08529340 1 + C C5 1 0.60499111 0.04788222 0.13035041 1 + C C6 1 0.26376740 0.73194986 0.76810871 1 + C C7 1 0.38072089 0.48740166 0.60656730 1 +",-154.22663375 +7585,C-50225-6005-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44593000 +_cell_length_b 7.89357000 +_cell_length_c 7.38342000 +_cell_angle_alpha 67.63484000 +_cell_angle_beta 86.65128000 +_cell_angle_gamma 73.14254000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 125.94722481 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71157219 0.04682239 0.07350949 1 + C C1 1 0.61498913 0.49891885 0.95499267 1 + C C2 1 0.80761598 0.85146977 0.62030322 1 + C C3 1 0.71100410 0.41379788 0.50056506 1 + C C4 1 0.42731676 0.78790788 0.32787946 1 + C C5 1 0.86683228 0.87341324 0.25438742 1 + C C6 1 0.80203314 0.26938660 0.71723100 1 + C C7 1 0.68627298 0.97439792 0.90368092 1 + C C8 1 -0.13598026 0.31102932 0.14816561 1 + C C9 1 0.00288349 0.64701328 0.62494642 1 + C C10 1 0.12098523 0.49441952 0.83563436 1 + C C11 1 0.22207252 0.30470151 0.82155675 1 + C C12 1 0.25645115 0.38347245 0.40359378 1 + C C13 1 0.43253383 0.67362444 0.99169685 1 + C C14 1 1.11273886 1.04925668 0.76940933 1 + C C15 1 0.11694246 0.17047765 0.04417459 1 + C C16 1 0.54298314 0.61864875 0.51621900 1 + C C17 1 0.23811899 -0.06348350 0.63744975 1 + C C18 1 -0.14309318 0.76404596 -0.01816628 1 + C C19 1 0.33649110 0.31916751 0.25705840 1 +",-154.140547 +7940,C-142748-3187-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47425000 +_cell_length_b 4.80384000 +_cell_length_c 4.80498000 +_cell_angle_alpha 52.92513000 +_cell_angle_beta 104.90863000 +_cell_angle_gamma 104.91509000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.64323265 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43309510 0.25676105 1.06047326 1 + C C1 1 -0.25465357 0.56962488 0.37334875 1 + C C2 1 1.24538025 0.06962183 0.87332115 1 + C C3 1 0.68324549 0.17341543 0.64380948 1 + C C4 1 -0.06670042 0.75676044 0.56048986 1 + C C5 1 1.18302434 0.67341029 0.14383237 1 + C C6 1 0.49558615 -0.01372456 0.45667855 1 + C C7 1 0.99531396 0.48627585 0.95670467 1 +",-154.52353 +4568,C-176667-771-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48714000 +_cell_length_b 2.48692000 +_cell_length_c 8.96094000 +_cell_angle_alpha 82.02355000 +_cell_angle_beta 82.02262000 +_cell_angle_gamma 90.01119000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 54.34815763 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82720350 0.47129948 0.03223798 1 + C C1 1 0.42746050 0.07056806 0.83227550 1 + C C2 1 0.27797557 0.42213048 0.13205102 1 + C C3 1 0.07661071 0.22109034 0.53220770 1 + C C4 1 0.47638531 0.62119901 0.73221529 1 + C C5 1 0.22682817 -0.12806061 0.23221216 1 + C C6 1 0.67765880 0.82129872 0.33209671 1 + C C7 1 -0.12287561 1.02228663 -0.06788659 1 + C C8 1 1.02738497 0.67150132 0.63226916 1 + C C9 1 0.62686608 0.27231206 0.43222037 1 +",-154.544581 +2291,C-57129-5279-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43022000 +_cell_length_b 5.67950000 +_cell_length_c 4.20552000 +_cell_angle_alpha 95.26079000 +_cell_angle_beta 89.82549000 +_cell_angle_gamma 79.79399000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.87628314 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20575810 0.73651341 0.77685789 1 + C C1 1 -0.29417657 0.73468559 0.60961800 1 + C C2 1 0.20582343 0.73468559 0.10961800 1 + C C3 1 0.87710638 0.24047504 0.52828252 1 + C C4 1 0.87696544 0.23908595 0.86109884 1 + C C5 1 0.70575810 0.73651341 0.27685789 1 + C C6 1 0.37696544 0.23908595 0.36109884 1 + C C7 1 0.37710638 0.24047504 0.02828252 1 +",-154.44421875 +5579,C-47640-4572-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50862000 +_cell_length_b 4.21107000 +_cell_length_c 5.85329000 +_cell_angle_alpha 81.98237000 +_cell_angle_beta 53.71438000 +_cell_angle_gamma 73.14305000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.65988462 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.06948690 0.59341745 0.76963181 1 + C C1 1 0.63583806 1.02727277 0.51061627 1 + C C2 1 0.74519627 0.10187891 0.04601907 1 + C C3 1 -0.07004686 0.20905465 0.23030688 1 + C C4 1 0.88624496 0.74226008 0.01250256 1 + C C5 1 0.69258364 0.57224630 0.25894608 1 + C C6 1 0.26904145 0.78926458 0.51505805 1 + C C7 1 0.13980717 0.25185326 0.76586157 1 +",-154.1113825 +1096,C-170342-4227-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49107000 +_cell_length_b 3.59422000 +_cell_length_c 4.35083000 +_cell_angle_alpha 84.30046000 +_cell_angle_beta 106.63093000 +_cell_angle_gamma 110.30350000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00628776 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.48847702 0.55806579 0.49673614 1 + C C1 1 0.67914384 0.55823849 0.87315832 1 + C C2 1 0.30766443 0.81697380 0.87310715 1 + C C3 1 0.59703686 0.18809538 0.07881739 1 + C C4 1 0.20287031 0.18799045 0.29130638 1 + C C5 1 0.11882023 0.81701998 0.49683703 1 +",-154.1947335 +2532,C-73621-2756-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48088000 +_cell_length_b 4.84329000 +_cell_length_c 6.24634000 +_cell_angle_alpha 100.17473000 +_cell_angle_beta 85.18728000 +_cell_angle_gamma 72.96905000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 69.89628483 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77262551 0.16570916 1.01659775 1 + C C1 1 0.94580448 0.31879144 0.65446201 1 + C C2 1 0.49289646 0.29969272 0.50182943 1 + C C3 1 0.49008352 0.48292492 0.12424320 1 + C C4 1 0.82960233 0.60363512 0.80512578 1 + C C5 1 0.74923499 0.75132584 0.45765199 1 + C C6 1 0.64801681 0.86166031 0.70582831 1 + C C7 1 0.90176498 0.63456432 0.03866620 1 + C C8 1 0.37415261 0.55856460 0.38194137 1 + C C9 1 0.65781194 1.01044576 0.35738187 1 + C C10 1 1.00931285 0.06314123 0.77587478 1 + C C11 1 0.76435822 0.95257770 0.13558432 1 +",-154.14509083333334 +3755,C-72718-9015-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48456000 +_cell_length_b 4.99765000 +_cell_length_c 4.77624000 +_cell_angle_alpha 83.37515000 +_cell_angle_beta 74.83882000 +_cell_angle_gamma 89.77739000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.83857091 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.90000735 1.04573909 0.57180056 1 + C C1 1 0.72316559 0.98786119 0.92412432 1 + C C2 1 0.70291167 0.28539213 0.96609412 1 + C C3 1 0.42600526 0.21769728 0.51882408 1 + C C4 1 0.19730908 0.81629539 0.97726507 1 + C C5 1 0.33270959 0.66154078 0.70610918 1 + C C6 1 1.29082840 0.37248472 0.78950395 1 + C C7 1 0.06071946 0.61015318 0.24925759 1 + C C8 1 0.56293974 0.42343219 0.24622639 1 + C C9 1 -0.07957264 0.74805785 0.52969084 1 +",-154.375189 +5580,C-106835-1204-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.41061000 +_cell_length_b 3.60617000 +_cell_length_c 6.71002000 +_cell_angle_alpha 100.85113000 +_cell_angle_beta 89.89946000 +_cell_angle_gamma 109.97485000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 53.71763327 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41406810 0.79610197 -0.04611489 1 + C C1 1 0.46190303 0.89149524 0.17461861 1 + C C2 1 1.03443584 0.02852706 0.50289427 1 + C C3 1 0.20782659 0.38301801 0.83037469 1 + C C4 1 0.24439277 0.44876858 0.61792529 1 + C C5 1 0.45321016 0.86548299 0.59902639 1 + C C6 1 -0.01588075 0.93572508 0.27917825 1 + C C7 1 0.56916796 1.10339796 0.82721329 1 +",-154.06611125 +8616,C-13897-9657-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47866000 +_cell_length_b 2.47793000 +_cell_length_c 6.77938000 +_cell_angle_alpha 68.54979000 +_cell_angle_beta 68.57092000 +_cell_angle_gamma 59.96729000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.68116765 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.10636583 0.61971811 0.98177040 1 + C C1 1 1.00431179 0.72901821 0.31664908 1 + C C2 1 0.17170202 0.89609183 0.06573417 1 + C C3 1 1.06017157 0.78863940 0.73079244 1 + C C4 1 0.44951623 0.17742024 0.64735119 1 + C C5 1 0.61523953 0.34072870 0.39997302 1 +",-154.52812366666666 +4401,C-177224-1603-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.40704000 +_cell_length_b 3.34978000 +_cell_length_c 4.58149000 +_cell_angle_alpha 68.46724000 +_cell_angle_beta 89.11945000 +_cell_angle_gamma 87.93481000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.60678943 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38947840 0.52840248 0.33838294 1 + C C1 1 0.86614235 0.90513296 0.62288242 1 + C C2 1 0.53185566 0.64178033 0.81289438 1 + C C3 1 0.37669932 0.87017466 0.01859694 1 + C C4 1 0.67825284 0.23110031 0.33766732 1 + C C5 1 0.19907965 0.57025122 0.62304113 1 + C C6 1 0.03192552 0.12981965 0.83747800 1 + C C7 1 0.68683296 0.20704159 0.01851108 1 +",-154.1993 +8250,C-136221-5891-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.25413000 +_cell_length_b 4.60602000 +_cell_length_c 6.42882000 +_cell_angle_alpha 88.25919000 +_cell_angle_beta 80.94694000 +_cell_angle_gamma 112.48516000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 87.49045053 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39824445 0.21040167 0.22854496 1 + C C1 1 0.86744824 0.81467617 0.77764332 1 + C C2 1 0.71653132 0.41830589 1.04348853 1 + C C3 1 1.13069228 0.12349083 0.75974617 1 + C C4 1 0.67134154 0.18241050 0.39950309 1 + C C5 1 0.04497987 0.38070579 0.86122503 1 + C C6 1 0.47497842 0.60887357 0.94896789 1 + C C7 1 0.70338111 0.86856174 0.39288469 1 + C C8 1 0.52608036 0.32672463 0.58986050 1 + C C9 1 0.14221341 0.40707539 0.31371259 1 + C C10 1 0.34744418 0.56776274 0.49386457 1 + C C11 1 0.04851218 0.89416293 0.23499469 1 + C C12 1 0.12525962 0.63117131 0.13909353 1 + C C13 1 -0.03471340 0.55201583 0.67240553 1 +",-154.0804 +987,C-47660-7998-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45990000 +_cell_length_b 4.06192000 +_cell_length_c 7.13799000 +_cell_angle_alpha 74.15731000 +_cell_angle_beta 98.78353000 +_cell_angle_gamma 86.03862000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.34652914 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.16629546 0.28439968 0.27614352 1 + C C1 1 0.33727803 0.85650719 0.74421061 1 + C C2 1 0.78852944 1.03271540 0.63182173 1 + C C3 1 0.69209228 0.41600914 0.63157033 1 + C C4 1 0.89278818 0.32644771 0.05691966 1 + C C5 1 0.36458922 0.24480310 -0.04289660 1 + C C6 1 0.86324245 -0.05917825 0.43006552 1 + C C7 1 0.25624907 0.47917885 0.74429167 1 + C C8 1 0.44181322 0.87612219 0.95703955 1 + C C9 1 0.28808526 0.51986226 0.27584196 1 + C C10 1 1.01194787 0.69439100 0.05671127 1 + C C11 1 0.41316774 0.71020623 0.42961637 1 +",-154.12846666666667 +3798,C-184033-8328-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.08317000 +_cell_length_b 3.44336000 +_cell_length_c 4.81023000 +_cell_angle_alpha 68.94891000 +_cell_angle_beta 92.54917000 +_cell_angle_gamma 67.77481000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.14655379 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.16297262 0.38346802 0.87421519 1 + C C1 1 0.72064265 0.82628903 0.37590437 1 + C C2 1 0.37122517 0.17044375 0.68238478 1 + C C3 1 1.10636806 0.44765645 0.37374367 1 + C C4 1 0.75781849 0.79181071 0.68064545 1 + C C5 1 0.31506091 0.23458693 0.18193495 1 +",-154.10028133333333 +7916,C-126155-7469-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46350000 +_cell_length_b 6.57571000 +_cell_length_c 6.57553000 +_cell_angle_alpha 54.90849000 +_cell_angle_beta 98.23179000 +_cell_angle_gamma 81.75377000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 82.84019252 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73486203 0.22231220 0.37801543 1 + C C1 1 0.60327955 0.43800104 0.40655547 1 + C C2 1 0.40198631 0.70526989 0.13975510 1 + C C3 1 1.00350183 0.73448173 0.43698023 1 + C C4 1 0.50356368 0.80704939 0.50959217 1 + C C5 1 0.80543443 0.11253098 -0.04273578 1 + C C6 1 0.50226869 0.37429600 0.07412070 1 + C C7 1 0.63853229 0.78992782 0.75421584 1 + C C8 1 0.19768968 0.25586486 0.81394561 1 + C C9 1 0.00228967 0.30113856 0.00083252 1 + C C10 1 1.12573518 0.44900038 0.53580035 1 + C C11 1 0.36581732 0.05330525 0.48956828 1 + C C12 1 0.26972833 0.67806107 0.92322768 1 + C C13 1 -0.12091119 0.83431773 0.15087540 1 +",-154.0802907142857 +883,C-72708-4973-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48063000 +_cell_length_b 4.21990000 +_cell_length_c 3.68903000 +_cell_angle_alpha 104.94766000 +_cell_angle_beta 70.29895000 +_cell_angle_gamma 90.00806000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.96576999 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61752219 0.93865601 0.02196049 1 + C C1 1 -0.06050138 0.64086564 0.37902495 1 + C C2 1 0.73777915 0.56520945 0.77682120 1 + C C3 1 0.19633582 0.06914900 0.86467049 1 + C C4 1 0.15970365 0.43423379 -0.06694734 1 + C C5 1 0.41928138 -0.13754079 0.41900312 1 +",-154.30823883333332 +9315,C-28264-8801-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.06231000 +_cell_length_b 2.43052000 +_cell_length_c 5.93156000 +_cell_angle_alpha 77.64800000 +_cell_angle_beta 84.73823000 +_cell_angle_gamma 89.06986000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.94468390 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25735056 0.20655279 0.97097764 1 + C C1 1 1.14980661 0.65032995 0.08312537 1 + C C2 1 0.48385894 0.31687074 0.75002086 1 + C C3 1 0.81706553 -0.01644197 0.41663742 1 + C C4 1 -0.07580751 0.53986003 0.30434191 1 + C C5 1 0.59149467 0.87308456 0.63790540 1 +",-154.45264866666668 +6058,C-170380-2255-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45865000 +_cell_length_b 3.40043000 +_cell_length_c 5.97188000 +_cell_angle_alpha 62.37125000 +_cell_angle_beta 78.06376000 +_cell_angle_gamma 68.66874000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.16011349 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67634348 0.99332240 0.14098215 1 + C C1 1 0.64050571 0.78169352 0.41670712 1 + C C2 1 1.21292824 0.31530432 0.73826017 1 + C C3 1 0.04109837 0.85239035 0.54412900 1 + C C4 1 0.18745013 0.09905376 0.01407098 1 + C C5 1 0.81124587 0.24560135 0.61069537 1 +",-154.14797783333333 +6750,C-142783-5832-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49669000 +_cell_length_b 2.50139000 +_cell_length_c 9.62349000 +_cell_angle_alpha 115.74443000 +_cell_angle_beta 98.69332000 +_cell_angle_gamma 98.82190000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 51.86895598 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75540752 0.30169734 0.98481253 1 + C C1 1 0.03066328 0.76785593 0.73883467 1 + C C2 1 0.20036032 0.59938790 0.40522189 1 + C C3 1 0.45778402 0.58949011 0.65883005 1 + C C4 1 1.02140707 0.29030633 0.23850695 1 + C C5 1 0.28792310 0.24510625 0.48504607 1 + C C6 1 -0.07106333 0.64357228 0.15857024 1 + C C7 1 0.18333952 0.12508757 0.90492799 1 +",-154.06919 +3028,C-107717-3127-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.67669000 +_cell_length_b 2.48442000 +_cell_length_c 4.08694000 +_cell_angle_alpha 89.99680000 +_cell_angle_beta 83.32104000 +_cell_angle_gamma 105.39187000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.44800508 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.22849431 1.01621555 0.34288849 1 + C C1 1 0.19774691 0.49902779 0.86922129 1 + C C2 1 0.53984165 0.67028388 0.93604340 1 + C C3 1 0.76970072 0.28589509 0.40487409 1 + C C4 1 0.08397842 0.44427546 0.22467476 1 + C C5 1 0.54257112 0.17183306 0.16273081 1 + C C6 1 0.77151348 0.78646881 0.62997294 1 + C C7 1 1.11205660 0.95621646 0.69879412 1 +",-154.36585375 +6898,C-134191-3585-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.79152000 +_cell_length_b 3.37714000 +_cell_length_c 4.81174000 +_cell_angle_alpha 56.54254000 +_cell_angle_beta 61.61026000 +_cell_angle_gamma 72.96186000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.18050190 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74686602 0.21785674 0.88340264 1 + C C1 1 0.71952696 0.25512161 0.36116111 1 + C C2 1 1.11531567 -0.06200799 0.35885974 1 + C C3 1 0.45173615 0.26727349 0.20154719 1 + C C4 1 0.26217646 0.76765212 1.07154969 1 + C C5 1 0.93655404 0.71745312 0.01332122 1 + C C6 1 0.47927078 0.23011701 0.72355789 1 + C C7 1 1.08341423 0.54715010 0.72599092 1 +",-154.226995 +6634,C-152573-9805-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43262000 +_cell_length_b 3.99950000 +_cell_length_c 9.49437000 +_cell_angle_alpha 76.65969000 +_cell_angle_beta 97.82721000 +_cell_angle_gamma 126.00333000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 72.71192711 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49838469 0.15345731 0.92217183 1 + C C1 1 0.09750656 0.21891547 0.98904156 1 + C C2 1 0.29812420 1.01801479 0.78905324 1 + C C3 1 0.89682859 0.41740499 0.18933487 1 + C C4 1 0.69989237 0.95356127 0.72199150 1 + C C5 1 0.89743694 0.75294538 0.52226260 1 + C C6 1 0.29916705 0.35399240 0.12193475 1 + C C7 1 0.49567289 0.81718798 0.58942435 1 + C C8 1 0.69853490 0.61857723 0.38902531 1 + C C9 1 0.09978272 0.55328818 0.32219790 1 +",-154.46748399999998 +487,C-141074-4201-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46514000 +_cell_length_b 3.38878000 +_cell_length_c 5.26439000 +_cell_angle_alpha 88.31218000 +_cell_angle_beta 89.98730000 +_cell_angle_gamma 68.61340000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.92911256 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.09684664 0.40562490 0.95121382 1 + C C1 1 0.05708341 0.47894824 0.67667964 1 + C C2 1 0.91115349 0.77195883 0.15049338 1 + C C3 1 0.53761044 0.51894349 0.55050672 1 + C C4 1 0.50301961 0.58890301 0.27566090 1 + C C5 1 0.68893881 0.22199934 0.07681994 1 +",-154.1628675 +7449,C-176652-1615-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.06504000 +_cell_length_b 2.43024000 +_cell_length_c 5.89897000 +_cell_angle_alpha 79.92838000 +_cell_angle_beta 94.65954000 +_cell_angle_gamma 86.40231000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.98724833 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21729507 0.29512805 0.86665610 1 + C C1 1 0.88379515 0.96183714 0.53329120 1 + C C2 1 0.55095820 0.62850919 0.19987068 1 + C C3 1 0.65820966 1.07232313 0.31230171 1 + C C4 1 0.99109517 0.40562084 0.64578725 1 + C C5 1 0.32486344 0.73896924 0.97905846 1 +",-154.45286883333333 +4944,C-189700-5976-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.19873000 +_cell_length_b 3.63227000 +_cell_length_c 3.36581000 +_cell_angle_alpha 84.46717000 +_cell_angle_beta 78.36334000 +_cell_angle_gamma 59.41550000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.28097326 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.10419434 0.17947611 0.37660547 1 + C C1 1 0.20395079 1.02479344 0.06931824 1 + C C2 1 0.70485393 0.58362699 0.56998739 1 + C C3 1 0.39460278 0.62068042 0.87604914 1 + C C4 1 0.70483402 -0.03572566 0.56993908 1 + C C5 1 0.39502781 0.23989629 0.87594608 1 +",-154.11622633333334 +1080,C-172943-9308-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48679000 +_cell_length_b 4.30493000 +_cell_length_c 5.55985000 +_cell_angle_alpha 104.94257000 +_cell_angle_beta 132.15173000 +_cell_angle_gamma 106.78396000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.59114362 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36887641 0.65214682 0.60647405 1 + C C1 1 1.03570032 0.23545481 0.52309399 1 + C C2 1 0.36903365 -0.09787852 0.85642732 1 + C C3 1 0.70236699 0.56878815 0.18976065 1 + C C4 1 -0.29779025 0.31881349 -0.06019262 1 + C C5 1 1.03554308 0.98548015 0.27314071 1 +",-154.54736383333332 +4337,C-28222-3619-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48783000 +_cell_length_b 3.60306000 +_cell_length_c 7.31238000 +_cell_angle_alpha 97.29410000 +_cell_angle_beta 80.20529000 +_cell_angle_gamma 110.21841000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.44637226 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.69717490 0.82310781 0.06517981 1 + C C1 1 0.30543161 0.62384898 0.64881661 1 + C C2 1 1.06214406 0.18456564 0.69487753 1 + C C3 1 0.89713178 0.39473199 0.23382905 1 + C C4 1 0.43730400 1.02502804 0.78628733 1 + C C5 1 0.93222498 0.78262151 0.55678153 1 + C C6 1 0.32806893 1.01179393 -0.00928378 1 + C C7 1 0.46592836 0.40737771 0.10853529 1 + C C8 1 -0.32990956 -0.02172291 0.27652883 1 + C C9 1 1.03957443 0.79153500 0.35125769 1 +",-154.20273500000002 +10014,C-145378-5350-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46433000 +_cell_length_b 6.50110000 +_cell_length_c 6.56914000 +_cell_angle_alpha 105.43293000 +_cell_angle_beta 67.86676000 +_cell_angle_gamma 67.81185000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 79.37954960 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71319478 0.27320487 0.05970611 1 + C C1 1 0.68344671 0.66911915 0.19503105 1 + C C2 1 1.22098103 0.02025813 0.80565285 1 + C C3 1 0.08354117 0.66258926 0.79918258 1 + C C4 1 0.25318717 0.88146710 0.41240468 1 + C C5 1 0.71482570 0.52861217 0.80144412 1 + C C6 1 0.85298821 0.88567254 0.80733906 1 + C C7 1 0.45035280 0.53493224 0.06191975 1 + C C8 1 0.22063957 0.27699842 0.54780560 1 + C C9 1 1.08216177 0.27098097 0.19295733 1 + C C10 1 0.85110066 0.27999087 0.41465124 1 + C C11 1 0.48589681 0.01536358 0.54561474 1 +",-154.17054333333334 +9692,C-172917-5417-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43704000 +_cell_length_b 4.22624000 +_cell_length_c 6.52397000 +_cell_angle_alpha 85.15854000 +_cell_angle_beta 100.75520000 +_cell_angle_gamma 89.98737000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 65.76908533 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.15091095 0.14202587 0.58243202 1 + C C1 1 0.65893979 0.98268225 0.59963874 1 + C C2 1 1.14651901 0.49540686 0.56658366 1 + C C3 1 0.69610809 0.63539289 0.66344363 1 + C C4 1 -0.13755268 0.23042539 0.97311506 1 + C C5 1 0.37230875 0.71865401 1.00448072 1 + C C6 1 0.36835041 0.07121302 0.98691260 1 + C C7 1 0.48295834 0.62824878 0.23404682 1 + C C8 1 1.03383223 0.59000909 0.33652600 1 + C C9 1 0.82408721 0.57735604 0.90895763 1 +",-154.27437 +3459,C-13929-1342-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44025000 +_cell_length_b 4.18938000 +_cell_length_c 7.27016000 +_cell_angle_alpha 89.34858000 +_cell_angle_beta 90.05429000 +_cell_angle_gamma 90.04348000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 74.31896604 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.16563845 0.42524160 0.64591199 1 + C C1 1 0.16397056 0.80256957 -0.02359831 1 + C C2 1 0.66567529 0.77492343 0.43590767 1 + C C3 1 0.66385028 0.64595398 0.96525077 1 + C C4 1 0.66457457 0.30062680 0.93415856 1 + C C5 1 0.16457806 0.14754805 0.00999654 1 + C C6 1 0.66561072 0.34827175 0.73099351 1 + C C7 1 1.16571466 0.64788625 0.49961284 1 + C C8 1 0.66528290 1.00788663 0.29546167 1 + C C9 1 0.16513181 0.09200094 0.21249916 1 +",-154.243572 +3037,C-73639-7493-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49936000 +_cell_length_b 4.26146000 +_cell_length_c 5.15211000 +_cell_angle_alpha 118.92661000 +_cell_angle_beta 90.08883000 +_cell_angle_gamma 90.00169000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.02847664 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.04996011 0.67765545 0.36455793 1 + C C1 1 -0.04903217 0.51201811 0.03544154 1 + C C2 1 0.45097752 0.89229492 0.82939066 1 + C C3 1 0.95097685 0.10318863 0.85629299 1 + C C4 1 0.45077622 0.59078794 0.90943267 1 + C C5 1 0.45026266 0.59860641 0.49047825 1 + C C6 1 0.45007547 0.29679239 0.57068332 1 + C C7 1 0.95011156 1.08614504 0.54383954 1 +",-154.24371125 +4868,C-136377-5342-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44334000 +_cell_length_b 6.48475000 +_cell_length_c 9.60135000 +_cell_angle_alpha 72.28362000 +_cell_angle_beta 88.14308000 +_cell_angle_gamma 61.55108000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 126.25804835 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03524776 0.39598852 0.81170228 1 + C C1 1 0.28635372 0.63781744 0.17676477 1 + C C2 1 0.62805543 0.37942677 0.29273775 1 + C C3 1 0.22423410 0.65085289 0.60829359 1 + C C4 1 0.70144146 0.67413405 0.53459281 1 + C C5 1 0.28990163 0.16287823 0.80937466 1 + C C6 1 0.35487606 0.55381019 0.77652159 1 + C C7 1 0.92828787 0.04511919 0.77305875 1 + C C8 1 1.09441384 0.38582407 0.38366137 1 + C C9 1 0.65528235 0.04259828 0.24518376 1 + C C10 1 -0.14381009 0.13930839 0.60557476 1 + C C11 1 1.07124220 0.77143741 0.29065070 1 + C C12 1 0.71048740 0.66431554 0.38298538 1 + C C13 1 0.72496249 0.71222942 0.94765084 1 + C C14 1 0.28698265 0.20313860 0.53290745 1 + C C15 1 -0.01382369 0.16070861 0.24590050 1 + C C16 1 -0.24853067 0.67447708 0.09057256 1 + C C17 1 1.18639249 0.75257062 0.85848098 1 +",-154.12646055555555 +4119,C-177276-5156-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48274000 +_cell_length_b 3.54980000 +_cell_length_c 6.30795000 +_cell_angle_alpha 91.93518000 +_cell_angle_beta 90.03847000 +_cell_angle_gamma 69.63686000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 52.08579765 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47606123 0.79292968 0.73994718 1 + C C1 1 0.66710624 0.41201343 0.59655258 1 + C C2 1 0.46663747 0.80996502 -0.01063957 1 + C C3 1 0.14609472 0.44725531 0.25910948 1 + C C4 1 0.84862418 0.05094486 0.73857109 1 + C C5 1 0.83828689 0.06876064 -0.01183581 1 + C C6 1 0.16529489 0.41441533 0.46758989 1 + C C7 1 0.64486318 0.44957103 0.13051087 1 +",-154.14514875 +453,C-28217-7112-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48196000 +_cell_length_b 3.69011000 +_cell_length_c 4.84299000 +_cell_angle_alpha 57.37366000 +_cell_angle_beta 75.12194000 +_cell_angle_gamma 70.32427000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.01667059 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.16979114 0.15904368 0.85821964 1 + C C1 1 0.20423236 0.45494196 0.49299562 1 + C C2 1 0.74801425 0.87137941 0.98919832 1 + C C3 1 0.62568344 0.74248709 0.36212478 1 + C C4 1 0.42845093 0.21535370 0.28648387 1 + C C5 1 0.94796978 0.39815896 0.06460167 1 +",-154.3119928333333 +7041,C-80195-4794-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43291000 +_cell_length_b 5.23709000 +_cell_length_c 5.20113000 +_cell_angle_alpha 66.08776000 +_cell_angle_beta 76.66993000 +_cell_angle_gamma 76.30757000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.17978901 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70375023 0.29498286 0.69896037 1 + C C1 1 0.12068591 0.37937932 0.78070063 1 + C C2 1 0.45347506 1.04340640 0.45091306 1 + C C3 1 0.37089764 0.62985877 1.02982073 1 + C C4 1 0.87049821 0.12695006 0.53367412 1 + C C5 1 0.20377000 0.79498069 0.19869370 1 + C C6 1 0.62062702 0.87667469 0.28358916 1 + C C7 1 0.95397183 0.54650363 0.94678432 1 +",-154.4625525 +7302,C-34627-4459-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47610000 +_cell_length_b 4.86181000 +_cell_length_c 5.39507000 +_cell_angle_alpha 55.42576000 +_cell_angle_beta 62.67608000 +_cell_angle_gamma 59.38060000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.67707339 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.62299810 0.12333828 0.29403967 1 + C C1 1 -0.00828289 0.75349271 0.29382637 1 + C C2 1 0.54479960 0.54558751 0.44893934 1 + C C3 1 0.24817805 0.50943462 0.78246162 1 + C C4 1 0.80089589 0.30176620 0.93740520 1 + C C5 1 1.17078715 0.93159399 0.93723636 1 + C C6 1 -0.12153557 0.87879226 0.78237998 1 + C C7 1 -0.08480692 0.17613583 0.44903146 1 +",-154.407275 +9387,C-170368-1522-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.39090000 +_cell_length_b 3.32645000 +_cell_length_c 6.56062000 +_cell_angle_alpha 119.11661000 +_cell_angle_beta 102.62985000 +_cell_angle_gamma 94.52600000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.57732709 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85798511 0.83159512 0.85384359 1 + C C1 1 0.51883679 0.48948866 0.85363162 1 + C C2 1 0.14311215 1.24395131 0.08869851 1 + C C3 1 0.18859263 0.68340853 0.54445806 1 + C C4 1 0.75842556 0.93762515 0.29371546 1 + C C5 1 0.60459668 -0.00541763 0.68792341 1 + C C6 1 0.11484513 0.51402177 0.70698030 1 + C C7 1 0.46834830 0.54550213 1.08858443 1 + C C8 1 0.87752362 0.01953441 0.54449961 1 + C C9 1 0.05729404 0.26281705 0.29376521 1 +",-154.176972 +1823,C-136249-3748-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48404000 +_cell_length_b 4.77117000 +_cell_length_c 4.99756000 +_cell_angle_alpha 96.67390000 +_cell_angle_beta 89.99595000 +_cell_angle_gamma 74.93614000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.77875534 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.65910629 0.73969208 0.70349915 1 + C C1 1 0.46378569 0.13476404 0.46564258 1 + C C2 1 0.44438332 0.17720703 0.16822638 1 + C C3 1 0.63890891 0.78250253 0.40628838 1 + C C4 1 1.30134136 0.45716211 1.02872312 1 + C C5 1 0.07061164 -0.08337196 0.79107228 1 + C C6 1 0.16600051 0.72962029 0.23426260 1 + C C7 1 0.03249643 1.00031627 0.08050891 1 + C C8 1 -0.06217031 0.18737621 0.63791635 1 + C C9 1 0.79959767 0.46008231 0.84362075 1 +",-154.369639 +7223,C-189732-2937-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37053000 +_cell_length_b 5.00375000 +_cell_length_c 5.05060000 +_cell_angle_alpha 80.73680000 +_cell_angle_beta 89.99087000 +_cell_angle_gamma 70.27394000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 79.00097083 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57465698 0.29066098 0.03946387 1 + C C1 1 0.25974818 -0.13500085 0.17371709 1 + C C2 1 0.70955089 0.34958594 0.50453849 1 + C C3 1 0.61208075 0.80197211 -0.05093510 1 + C C4 1 -0.00093731 0.44082510 0.30644395 1 + C C5 1 0.02663395 0.70735776 0.37170877 1 + C C6 1 0.19358032 0.38315650 0.84153249 1 + C C7 1 0.54663269 0.93036116 0.39568334 1 + C C8 1 0.86911071 1.02332296 0.97540239 1 + C C9 1 0.30659254 0.59073143 0.62133928 1 + C C10 1 0.83720788 0.49028121 1.02009652 1 + C C11 1 0.03135477 0.14181241 0.72504065 1 + C C12 1 0.46202860 0.24071746 0.32626886 1 + C C13 1 0.38688845 0.86584773 0.67246851 1 +",-154.120535 +2959,C-106899-908-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.62845000 +_cell_length_b 3.94966000 +_cell_length_c 5.59485000 +_cell_angle_alpha 83.11921000 +_cell_angle_beta 117.94364000 +_cell_angle_gamma 104.85230000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.59659579 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58493582 0.48615772 0.38076603 1 + C C1 1 0.43434647 0.69406336 1.13045169 1 + C C2 1 0.01025388 0.24379604 0.38064739 1 + C C3 1 1.16003883 1.03569886 0.63032921 1 + C C4 1 0.65980215 0.03590229 0.13021585 1 + C C5 1 0.93428585 0.69403292 0.63056435 1 + C C6 1 0.08374164 0.48615517 0.88009181 1 + C C7 1 0.50919016 0.24382025 0.88002806 1 +",-154.16792125 +1273,C-41273-2006-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.92145000 +_cell_length_b 3.62747000 +_cell_length_c 4.81345000 +_cell_angle_alpha 110.30459000 +_cell_angle_beta 72.29821000 +_cell_angle_gamma 87.35301000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.91380792 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.00663650 0.37177465 0.51170422 1 + C C1 1 0.81710548 0.77654459 0.70313002 1 + C C2 1 0.00661739 0.99024373 0.51177583 1 + C C3 1 0.31056654 0.33676478 0.20269250 1 + C C4 1 0.31061687 0.71804778 0.20251222 1 + C C5 1 0.50107630 -0.06812592 0.01140131 1 +",-154.12138016666668 +2175,C-40144-9743-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44804000 +_cell_length_b 3.49964000 +_cell_length_c 7.79775000 +_cell_angle_alpha 73.79396000 +_cell_angle_beta 81.03575000 +_cell_angle_gamma 69.49131000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.95961539 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.14414704 0.35725799 0.42966913 1 + C C1 1 0.10578615 0.65843968 0.63431925 1 + C C2 1 0.44297170 0.56249843 0.04408817 1 + C C3 1 0.68957685 0.40532117 0.72026857 1 + C C4 1 0.21999596 0.62422173 0.43303927 1 + C C5 1 -0.20280943 0.85335859 0.04405281 1 + C C6 1 1.06334363 1.06155118 0.30586665 1 + C C7 1 0.89478942 0.09561988 0.61512741 1 + C C8 1 0.64753652 0.28169582 0.91464301 1 + C C9 1 0.58914676 0.12546034 0.19002224 1 +",-154.08304900000002 +1995,C-72722-2079-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45842000 +_cell_length_b 3.39838000 +_cell_length_c 5.95681000 +_cell_angle_alpha 108.06262000 +_cell_angle_beta 78.10752000 +_cell_angle_gamma 68.75416000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.15280217 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.08738446 0.85285934 0.70586417 1 + C C1 1 1.04874134 0.17555056 0.10857667 1 + C C2 1 0.80435365 0.38908462 0.38433136 1 + C C3 1 0.27737442 0.31726453 0.51172021 1 + C C4 1 0.44150635 0.92319638 0.57792860 1 + C C5 1 0.66575330 1.06873307 -0.01825402 1 +",-154.14638483333331 +6362,C-92148-9593-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42135000 +_cell_length_b 6.65229000 +_cell_length_c 6.65339000 +_cell_angle_alpha 112.12960000 +_cell_angle_beta 82.61231000 +_cell_angle_gamma 91.47498000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 98.42073268 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74330220 0.59085279 0.45065794 1 + C C1 1 0.39024248 0.39956997 0.10314625 1 + C C2 1 1.05239648 0.10306579 0.78160435 1 + C C3 1 0.11096265 0.86419122 0.74738510 1 + C C4 1 0.52903243 0.03182645 0.06689923 1 + C C5 1 0.63553130 0.16495933 0.48408791 1 + C C6 1 0.81695315 0.40045419 0.24386773 1 + C C7 1 0.50717017 0.17607472 0.92613508 1 + C C8 1 0.10536320 0.14922158 0.58106671 1 + C C9 1 0.03759674 0.88386116 -0.02031888 1 + C C10 1 0.20819035 0.67788266 0.54708961 1 + C C11 1 0.66068689 0.19500678 0.28056882 1 + C C12 1 0.44966093 0.58943861 1.03968654 1 + C C13 1 -0.03040766 0.68176656 1.01974092 1 +",-154.0781164285714 +9597,C-72701-1899-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49067000 +_cell_length_b 4.35392000 +_cell_length_c 3.59232000 +_cell_angle_alpha 84.28407000 +_cell_angle_beta 110.32802000 +_cell_angle_gamma 106.64406000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99906603 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.08519387 0.84649552 0.44648816 1 + C C1 1 0.52780758 0.47070170 0.70584810 1 + C C2 1 0.71464162 0.84665838 0.70546632 1 + C C3 1 0.00361853 0.05252055 0.07654514 1 + C C4 1 0.61056285 0.26481164 0.07680678 1 + C C5 1 -0.10287426 0.47043151 0.44669599 1 +",-154.1943575 +2375,C-157681-4063-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.32558000 +_cell_length_b 4.24173000 +_cell_length_c 4.70546000 +_cell_angle_alpha 108.92635000 +_cell_angle_beta 111.88355000 +_cell_angle_gamma 94.91499000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.62704276 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.17280021 0.89672473 1.10077468 1 + C C1 1 0.60950902 0.54216063 0.28187198 1 + C C2 1 0.52513953 -0.11495029 0.40545836 1 + C C3 1 0.17019613 0.27795541 0.18178587 1 + C C4 1 0.32740702 0.74089198 0.80750388 1 + C C5 1 -0.04061001 0.15890242 0.59585565 1 + C C6 1 0.73352454 0.63236425 1.00048720 1 + C C7 1 0.01807225 0.43453951 0.47579801 1 + C C8 1 0.82046102 0.29027582 0.87755299 1 + C C9 1 0.38729710 0.01648494 0.68772958 1 +",-154.161477 +1169,C-47652-4449-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43264000 +_cell_length_b 2.60255000 +_cell_length_c 9.64511000 +_cell_angle_alpha 108.02344000 +_cell_angle_beta 69.46699000 +_cell_angle_gamma 86.01091000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 53.27993382 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73034362 0.23569013 0.42472764 1 + C C1 1 0.35338886 0.10589969 0.34321800 1 + C C2 1 0.60426732 0.83500200 0.17685659 1 + C C3 1 0.47701421 0.42943171 0.92930595 1 + C C4 1 0.47194570 0.47212552 0.59763261 1 + C C5 1 0.35911301 0.06731093 0.67487106 1 + C C6 1 0.22599557 0.69843589 0.09574921 1 + C C7 1 0.10000901 0.30143583 0.84780294 1 +",-154.1216725 +8204,C-76020-2605-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.43978000 +_cell_length_b 3.43727000 +_cell_length_c 4.17595000 +_cell_angle_alpha 100.24698000 +_cell_angle_beta 100.14546000 +_cell_angle_gamma 93.17242000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.63506666 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19513737 0.73837725 0.64554325 1 + C C1 1 0.71549923 0.21665965 0.64575421 1 + C C2 1 0.41215106 0.91160816 0.41381859 1 + C C3 1 0.42313205 0.44598281 0.83494250 1 + C C4 1 0.52087802 0.54006086 0.21308770 1 + C C5 1 0.08624344 0.10866546 0.84670927 1 + C C6 1 0.18421895 0.20313886 0.22465840 1 + C C7 1 -0.10859082 0.43176965 0.41368168 1 +",-154.18459875 +399,C-96686-8751-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45083000 +_cell_length_b 4.52959000 +_cell_length_c 4.01985000 +_cell_angle_alpha 90.81713000 +_cell_angle_beta 89.99663000 +_cell_angle_gamma 105.65617000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.96500754 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53390859 1.07230336 0.22113433 1 + C C1 1 0.78839042 0.58360477 0.83668580 1 + C C2 1 0.84438398 0.69467913 0.53274992 1 + C C3 1 0.37371707 0.75385877 0.34582130 1 + C C4 1 0.10298649 0.21060015 0.15908418 1 + C C5 1 0.26027355 0.52671992 0.02530176 1 +",-154.25025916666667 +6945,C-136210-9760-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48669000 +_cell_length_b 6.20997000 +_cell_length_c 6.58981000 +_cell_angle_alpha 53.00022000 +_cell_angle_beta 79.12048000 +_cell_angle_gamma 78.43764000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 79.31913257 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.10364760 0.09925277 0.64325620 1 + C C1 1 0.47538139 -0.01406854 0.59733338 1 + C C2 1 0.83406037 0.40451663 0.46791571 1 + C C3 1 0.79956928 0.81257479 0.12414169 1 + C C4 1 -0.09340796 0.54319632 0.17869603 1 + C C5 1 1.12808807 0.07361432 0.20683629 1 + C C6 1 -0.21397900 1.08505359 0.88383527 1 + C C7 1 1.13790899 0.51668033 0.74285284 1 + C C8 1 0.55347760 0.14458831 0.28391089 1 + C C9 1 0.23478276 0.80367105 0.26242617 1 + C C10 1 0.20558101 0.21160764 0.91795303 1 + C C11 1 0.47997474 0.47217289 0.10202754 1 + C C12 1 0.55765276 0.62977022 0.78903887 1 + C C13 1 0.25433540 0.53017439 0.50256957 1 +",-154.27672 +3129,C-193936-350-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45344000 +_cell_length_b 4.05270000 +_cell_length_c 5.95910000 +_cell_angle_alpha 130.03915000 +_cell_angle_beta 101.85085000 +_cell_angle_gamma 89.99196000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.70241164 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55097474 0.90817002 0.98647568 1 + C C1 1 0.59754670 0.68481284 0.07714387 1 + C C2 1 0.02262347 0.03995184 -0.07187925 1 + C C3 1 0.29007011 0.75340703 0.46089291 1 + C C4 1 0.12654394 0.55351128 0.13579695 1 + C C5 1 0.86148703 -0.15930331 0.60339644 1 +",-154.23404333333335 +9783,C-41278-5784-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.95512000 +_cell_length_b 4.83792000 +_cell_length_c 5.94584000 +_cell_angle_alpha 62.87778000 +_cell_angle_beta 76.18121000 +_cell_angle_gamma 83.63578000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 73.46792812 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.91465633 0.71972025 0.13911590 1 + C C1 1 0.52392088 0.67249593 0.52930181 1 + C C2 1 0.88611317 0.19898301 0.17645195 1 + C C3 1 0.77025751 0.40203950 0.28834442 1 + C C4 1 0.52922081 0.37417401 0.52998200 1 + C C5 1 0.14677708 0.32520854 0.92224686 1 + C C6 1 0.17558811 0.84584620 0.88501693 1 + C C7 1 0.77084549 -0.11534298 0.28676177 1 + C C8 1 0.28885021 0.16072180 0.77405000 1 + C C9 1 0.29016691 0.64305093 0.77269776 1 +",-154.25618 +2912,C-136229-8372-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48756000 +_cell_length_b 4.30508000 +_cell_length_c 4.30466000 +_cell_angle_alpha 119.97890000 +_cell_angle_beta 106.78536000 +_cell_angle_gamma 106.79781000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.59700210 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.07446213 0.22633690 0.15401527 1 + C C1 1 0.17569573 0.97647943 0.90416047 1 + C C2 1 0.92553787 0.55967023 0.82068193 1 + C C3 1 0.17569573 0.64314610 0.23749380 1 + C C4 1 0.17569573 0.30981277 0.57082713 1 + C C5 1 0.92553787 0.89300357 0.48734860 1 +",-154.54453166666667 +1858,C-13653-5752-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48484000 +_cell_length_b 3.82419000 +_cell_length_c 5.22758000 +_cell_angle_alpha 98.87942000 +_cell_angle_beta 90.03470000 +_cell_angle_gamma 71.07719000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.36226157 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77963203 0.61807824 -0.07766359 1 + C C1 1 -0.18329053 0.54366207 0.20185349 1 + C C2 1 1.05569740 0.06673975 0.42382805 1 + C C3 1 0.56431899 1.04596304 -0.02061186 1 + C C4 1 0.38981523 0.39590437 0.81657193 1 + C C5 1 0.27104115 0.63797040 0.36656503 1 + C C6 1 1.01882812 0.13992394 0.14407266 1 + C C7 1 0.44609500 0.28837599 0.53005040 1 +",-154.2248775 +1784,C-148228-7950-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43163000 +_cell_length_b 3.84239000 +_cell_length_c 6.50849000 +_cell_angle_alpha 72.02072000 +_cell_angle_beta 87.22773000 +_cell_angle_gamma 87.63731000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.75126737 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.14697749 0.97783305 0.81127352 1 + C C1 1 0.14699806 0.64590259 0.47877793 1 + C C2 1 0.64699079 0.14592307 0.72880486 1 + C C3 1 0.64698792 0.47767521 0.06109264 1 + C C4 1 0.64696888 0.47788813 0.56134572 1 + C C5 1 0.14700362 0.64574041 0.97863393 1 + C C6 1 0.64701322 0.14573504 0.22860230 1 + C C7 1 1.14698662 0.97773188 0.31116079 1 +",-154.468535 +2293,C-176637-1600-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47510000 +_cell_length_b 3.72206000 +_cell_length_c 4.24837000 +_cell_angle_alpha 115.97093000 +_cell_angle_beta 90.01215000 +_cell_angle_gamma 89.99260000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.18568669 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82821559 0.45603228 0.51087550 1 + C C1 1 -0.17162222 0.86400738 0.51060380 1 + C C2 1 0.32846924 0.47536183 0.73343259 1 + C C3 1 0.82870144 0.02117410 0.23279796 1 + C C4 1 0.32869686 0.91043763 1.01147532 1 + C C5 1 0.32852509 0.06726788 0.73350154 1 +",-154.2860335 +4650,C-184031-5230-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49336000 +_cell_length_b 4.66798000 +_cell_length_c 7.58299000 +_cell_angle_alpha 89.63755000 +_cell_angle_beta 76.90048000 +_cell_angle_gamma 73.00773000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 82.03848467 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70600111 0.89576737 0.46395353 1 + C C1 1 -0.13811361 0.63329782 0.33874592 1 + C C2 1 -0.10833999 0.36397337 0.45097794 1 + C C3 1 0.31733434 0.29618253 0.92363037 1 + C C4 1 0.54446938 0.18340507 0.38957834 1 + C C5 1 0.70644268 0.88442348 0.66656281 1 + C C6 1 0.66236500 0.22611479 0.18862822 1 + C C7 1 0.53250042 0.19243352 0.74578565 1 + C C8 1 0.50294696 0.75896680 0.04332636 1 + C C9 1 0.46986856 0.58473097 0.21653156 1 + C C10 1 0.59030266 0.42092636 0.63973740 1 + C C11 1 0.13758480 0.64362912 0.93737132 1 + C C12 1 0.29112251 0.11361457 0.08506347 1 + C C13 1 1.27153209 0.71549563 0.73300120 1 +",-154.12540428571427 +179,C-92116-7433-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.02898000 +_cell_length_b 4.84014000 +_cell_length_c 6.86282000 +_cell_angle_alpha 97.03684000 +_cell_angle_beta 111.85332000 +_cell_angle_gamma 117.70903000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 102.60721069 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.11257324 0.30808890 0.40569368 1 + C C1 1 0.47560271 0.57351596 0.08979564 1 + C C2 1 1.39528330 0.66137463 0.26466524 1 + C C3 1 0.05307943 0.63226136 0.54576915 1 + C C4 1 1.07381194 0.34176647 0.26418390 1 + C C5 1 -0.02625721 0.72032191 0.72110999 1 + C C6 1 0.72263941 0.55379342 0.81180458 1 + C C7 1 0.56095505 0.98539401 0.40469096 1 + C C8 1 0.98675195 0.08451664 0.09035141 1 + C C9 1 0.37468268 -0.04801007 0.54627426 1 + C C10 1 0.21970251 0.06154677 0.81800184 1 + C C11 1 0.46237820 0.20939528 0.72042483 1 + C C12 1 0.22884571 0.23233566 0.99258712 1 + C C13 1 0.72725695 0.74003176 -0.00061908 1 +",-154.2201985714286 +9036,C-41294-4189-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43049000 +_cell_length_b 5.76438000 +_cell_length_c 6.27261000 +_cell_angle_alpha 56.93826000 +_cell_angle_beta 89.13371000 +_cell_angle_gamma 78.71875000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 71.77849187 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.13550367 0.58892228 0.29970659 1 + C C1 1 0.53672794 0.78730145 0.50072911 1 + C C2 1 0.73900249 0.38736529 0.10111544 1 + C C3 1 0.27417204 0.31906819 0.03552729 1 + C C4 1 1.06952615 0.72027676 0.43430101 1 + C C5 1 0.93981759 -0.01305598 0.70121640 1 + C C6 1 0.67057027 0.52003213 0.23480228 1 + C C7 1 0.34087057 0.18809950 0.90041312 1 + C C8 1 0.47274873 0.91852488 0.63569716 1 + C C9 1 0.87464668 1.11984190 -0.16513620 1 +",-154.467344 +9904,C-193911-8410-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48259000 +_cell_length_b 3.88482000 +_cell_length_c 6.18226000 +_cell_angle_alpha 89.86080000 +_cell_angle_beta 78.40042000 +_cell_angle_gamma 89.93202000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.40637242 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.86915856 0.52654972 0.43316213 1 + C C1 1 0.21428081 0.33248765 0.73776690 1 + C C2 1 0.52767605 0.82620554 0.11618520 1 + C C3 1 0.09047271 0.33261042 0.99048794 1 + C C4 1 0.43938259 0.52628562 0.29402589 1 + C C5 1 0.77831183 0.22683972 0.61195052 1 + C C6 1 0.21436325 0.72045727 0.73734437 1 + C C7 1 0.52801212 0.22646655 0.11657617 1 + C C8 1 0.77819288 0.82654378 0.61142304 1 + C C9 1 0.09040380 0.72066714 -0.00985927 1 +",-154.172695 +3727,C-145313-1627-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48292000 +_cell_length_b 3.79473000 +_cell_length_c 5.92952000 +_cell_angle_alpha 82.72821000 +_cell_angle_beta 102.06648000 +_cell_angle_gamma 90.02620000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 54.17473915 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57915293 0.43543309 0.69247673 1 + C C1 1 0.24745345 1.07672708 0.02903026 1 + C C2 1 0.92519371 0.16542287 0.38136132 1 + C C3 1 0.16189529 0.81340198 0.85406875 1 + C C4 1 0.58606290 0.84492223 0.70107372 1 + C C5 1 0.49307621 0.17208635 0.51780961 1 + C C6 1 0.15550597 0.40328604 0.84626586 1 + C C7 1 0.81544294 0.08318595 0.16597295 1 +",-154.08224625 +8148,C-130528-4330-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.86649000 +_cell_length_b 4.08695000 +_cell_length_c 4.81793000 +_cell_angle_alpha 97.38960000 +_cell_angle_beta 107.21164000 +_cell_angle_gamma 119.94585000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.03722922 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.13486289 0.69550696 0.36867551 1 + C C1 1 0.58850271 0.42328951 0.06041946 1 + C C2 1 0.24536922 0.07694703 0.36883584 1 + C C3 1 0.64908215 0.48118482 0.55972309 1 + C C4 1 0.80455767 0.63761165 0.86937188 1 + C C5 1 0.20827060 0.04184944 0.06025912 1 +",-154.13833766666667 +64,C-192704-9198-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46519000 +_cell_length_b 6.81068000 +_cell_length_c 6.38392000 +_cell_angle_alpha 77.13322000 +_cell_angle_beta 89.52798000 +_cell_angle_gamma 76.63831000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 101.55810547 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.04252733 0.03898873 -0.03048845 1 + C C1 1 0.31205246 0.54541959 0.88949349 1 + C C2 1 0.07205148 0.97480939 0.75977235 1 + C C3 1 0.74269482 0.72339431 0.13645153 1 + C C4 1 0.93265320 0.53246485 0.31353687 1 + C C5 1 0.95235542 0.18258871 0.61226439 1 + C C6 1 0.64398964 0.82802386 0.49999389 1 + C C7 1 0.40892075 0.27358552 0.69302350 1 + C C8 1 0.35590875 0.34570920 0.04375159 1 + C C9 1 0.45570127 1.17559455 -0.06114125 1 + C C10 1 0.15273575 0.85874766 0.15788922 1 + C C11 1 0.89923479 0.17719073 0.37663706 1 + C C12 1 0.07735483 0.92917765 0.37582995 1 + C C13 1 0.27605672 0.31446414 0.27391337 1 + C C14 1 0.74220393 0.67031170 0.91421615 1 + C C15 1 0.34016066 0.50417183 0.65954210 1 + C C16 1 0.80365225 0.59141232 0.52600016 1 + C C17 1 -0.36177716 0.85899893 0.73189167 1 +",-154.20136166666668 +6682,C-34653-3008-56,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.28922000 +_cell_length_b 4.86416000 +_cell_length_c 7.53703000 +_cell_angle_alpha 87.74708000 +_cell_angle_beta 104.74762000 +_cell_angle_gamma 71.43974000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 109.59284605 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.23667183 0.70878954 0.52290625 1 + C C1 1 0.05728103 1.00149949 0.44313625 1 + C C2 1 0.36421013 -0.06962316 0.99092919 1 + C C3 1 0.19995489 0.72138356 0.90945206 1 + C C4 1 0.79292499 0.06991547 0.26239713 1 + C C5 1 -0.18533957 0.81149871 0.75385155 1 + C C6 1 0.78569630 0.57092709 0.26248472 1 + C C7 1 1.14654386 0.22689361 0.55565585 1 + C C8 1 0.57238969 0.12570160 0.71823112 1 + C C9 1 0.07472091 0.49911681 0.44043609 1 + C C10 1 -0.13499205 0.30436170 0.71344499 1 + C C11 1 0.65626622 -0.14446891 0.16828055 1 + C C12 1 0.29141571 0.20273514 0.87630363 1 + C C13 1 0.64901516 0.35663154 0.16830608 1 + C C14 1 0.62189013 0.61785885 0.67923106 1 + C C15 1 0.38119697 0.42828114 0.98832509 1 +",-154.248846875 +2142,C-172959-2703-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48166000 +_cell_length_b 4.21659000 +_cell_length_c 3.68856000 +_cell_angle_alpha 104.86465000 +_cell_angle_beta 109.64906000 +_cell_angle_gamma 89.99175000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97600944 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70887053 0.50054146 0.76988704 1 + C C1 1 0.45333551 0.92918662 0.25536068 1 + C C2 1 0.25415274 0.00511942 0.85809364 1 + C C3 1 0.13068135 0.63153080 0.61355963 1 + C C4 1 0.67569419 0.13562364 0.70073156 1 + C C5 1 -0.06646002 0.70672725 0.21561656 1 +",-154.3097195 +8084,C-145329-3191-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43735000 +_cell_length_b 4.68849000 +_cell_length_c 5.73836000 +_cell_angle_alpha 52.25752000 +_cell_angle_beta 64.87669000 +_cell_angle_gamma 74.92634000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.94911936 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.80110137 0.67748764 0.67519304 1 + C C1 1 0.26064901 0.47503629 0.32146704 1 + C C2 1 0.14087167 0.78155482 0.78438756 1 + C C3 1 1.07054942 0.78914430 0.35138388 1 + C C4 1 0.14124236 0.16855061 0.09066075 1 + C C5 1 0.80117072 0.27271094 0.87741954 1 + C C6 1 0.93704570 0.47513366 0.14421099 1 + C C7 1 0.07036054 0.16100964 0.66524630 1 +",-154.166265 +4014,C-184078-4879-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48138000 +_cell_length_b 3.68849000 +_cell_length_c 4.83820000 +_cell_angle_alpha 111.42825000 +_cell_angle_beta 104.86335000 +_cell_angle_gamma 109.66992000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98942249 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.85212301 0.78070208 0.68872550 1 + C C1 1 0.86801643 1.02009766 0.48220782 1 + C C2 1 0.16617689 0.83851562 0.26065292 1 + C C3 1 0.18287379 0.07777653 0.05370196 1 + C C4 1 0.14227382 0.49306816 0.55766595 1 + C C5 1 -0.10867834 0.36484284 0.18401935 1 +",-154.31019849999998 +6815,C-130520-8193-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44014000 +_cell_length_b 5.56997000 +_cell_length_c 5.57456000 +_cell_angle_alpha 97.48027000 +_cell_angle_beta 70.05572000 +_cell_angle_gamma 70.06557000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 64.29795566 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21627154 0.86596547 0.55456254 1 + C C1 1 0.62555796 0.24742772 0.03351941 1 + C C2 1 0.83277939 -0.01215963 0.10880167 1 + C C3 1 1.16138859 0.49261471 0.27848804 1 + C C4 1 0.56419791 0.97287000 0.66051998 1 + C C5 1 0.37542593 0.38191138 0.65472535 1 + C C6 1 0.51693359 0.66433583 0.29187894 1 + C C7 1 0.41086457 0.87030361 1.14358872 1 + C C8 1 0.26929156 0.23492053 0.86207106 1 + C C9 1 -0.04607494 0.41619290 0.53692209 1 +",-154.135048 +9103,C-73663-9884-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.40236000 +_cell_length_b 3.35077000 +_cell_length_c 4.58518000 +_cell_angle_alpha 68.53143000 +_cell_angle_beta 89.17041000 +_cell_angle_gamma 87.84467000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.61222055 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74303341 0.21506767 0.37284793 1 + C C1 1 0.88481833 0.32803486 0.84810581 1 + C C2 1 0.24306373 0.72776587 0.34929813 1 + C C3 1 0.40927253 -0.04638857 0.56284612 1 + C C4 1 0.59676127 0.62740405 0.84850272 1 + C C5 1 0.58776437 0.64913794 0.16801397 1 + C C6 1 -0.10261767 -0.01399217 0.16769385 1 + C C7 1 1.07594131 0.28843114 0.56276017 1 +",-154.197985 +7526,C-145319-6278-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.35432000 +_cell_length_b 5.00131000 +_cell_length_c 6.52173000 +_cell_angle_alpha 67.33702000 +_cell_angle_beta 87.14444000 +_cell_angle_gamma 65.53078000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 91.10456695 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40507157 0.97446698 0.34008856 1 + C C1 1 0.66098069 0.85699959 0.58100994 1 + C C2 1 0.13344320 0.62980658 0.61067485 1 + C C3 1 1.05970935 0.29268305 0.32438056 1 + C C4 1 0.84667985 0.76036760 0.06871963 1 + C C5 1 0.83595080 0.33833913 0.51813246 1 + C C6 1 0.38429856 0.67382800 0.76723125 1 + C C7 1 0.25544898 0.55555851 0.24049970 1 + C C8 1 0.18343178 0.30546907 0.68367404 1 + C C9 1 0.66690854 0.34893434 0.97065474 1 + C C10 1 1.10411559 0.15111872 0.91442202 1 + C C11 1 0.68873736 0.48258743 0.13568934 1 + C C12 1 0.37148779 0.65557443 0.41128990 1 + C C13 1 0.01390926 0.89931138 0.85881773 1 + C C14 1 0.65637686 0.10332850 0.65504396 1 + C C15 1 0.50312382 0.06162240 0.08554496 1 +",-154.159161875 +1255,C-102903-5111-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.55683000 +_cell_length_b 4.59907000 +_cell_length_c 4.57642000 +_cell_angle_alpha 76.05176000 +_cell_angle_beta 89.99130000 +_cell_angle_gamma 73.98174000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 50.07254058 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71091118 0.37198278 0.36037659 1 + C C1 1 0.53786326 0.72037613 0.33368259 1 + C C2 1 0.70231351 0.39228322 0.84270160 1 + C C3 1 0.53646857 0.72479073 0.69551546 1 + C C4 1 0.79605492 0.20602900 0.65168918 1 + C C5 1 0.95982939 0.87771453 0.15929564 1 + C C6 1 0.78491156 0.22572964 0.13390775 1 + C C7 1 -0.03735598 -0.12652994 0.79803719 1 +",-154.15351125 +7597,C-126177-4900-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48535000 +_cell_length_b 3.85269000 +_cell_length_c 6.76473000 +_cell_angle_alpha 106.51534000 +_cell_angle_beta 100.59732000 +_cell_angle_gamma 90.04685000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.94567907 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.01566819 0.46158339 0.57922965 1 + C C1 1 0.79006564 0.98716488 0.17947367 1 + C C2 1 0.66225672 0.86945169 0.93113407 1 + C C3 1 -0.13363539 0.34375231 0.33058524 1 + C C4 1 0.36682510 0.56362616 0.33091841 1 + C C5 1 0.07274882 0.27926018 0.75542477 1 + C C6 1 0.29000981 0.76878230 0.17981028 1 + C C7 1 0.48456420 0.69350417 0.57913671 1 + C C8 1 0.57275611 0.05144389 0.75542515 1 + C C9 1 1.16197476 0.63664812 0.93114364 1 +",-154.112312 +1456,C-193960-2739-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.02735000 +_cell_length_b 4.04844000 +_cell_length_c 4.20699000 +_cell_angle_alpha 69.49161000 +_cell_angle_beta 103.14387000 +_cell_angle_gamma 71.25027000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.23644265 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30826391 0.73827336 0.84978692 1 + C C1 1 0.63827034 0.40325079 0.18255532 1 + C C2 1 0.64108783 0.40504155 0.51629401 1 + C C3 1 0.30545756 0.73655957 0.51598425 1 + C C4 1 0.97185716 1.07003021 0.84912257 1 + C C5 1 0.97503249 0.07187693 0.18296303 1 +",-154.43723966666667 +5837,C-106098-9884-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.46375000 +_cell_length_b 5.46389000 +_cell_length_c 7.70381000 +_cell_angle_alpha 103.36215000 +_cell_angle_beta 74.53066000 +_cell_angle_gamma 74.23196000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 127.78032911 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.16775429 0.25777355 0.53329634 1 + C C1 1 0.67045092 0.53869129 0.53730391 1 + C C2 1 0.94449858 0.89020631 0.67788004 1 + C C3 1 1.12322180 0.59795635 0.87131017 1 + C C4 1 -0.03055108 0.69556178 0.49080180 1 + C C5 1 0.15399116 0.16936066 0.93726446 1 + C C6 1 0.60216081 0.69353173 0.26891748 1 + C C7 1 0.46619305 0.52368708 0.37921198 1 + C C8 1 0.79093005 0.83416333 0.37097560 1 + C C9 1 1.32746965 0.72053500 0.72789297 1 + C C10 1 0.51626996 0.90302345 0.83026580 1 + C C11 1 0.71807246 0.13046886 0.07046476 1 + C C12 1 0.69704233 -0.15253699 -0.01521448 1 + C C13 1 0.48314457 0.72951926 0.11476659 1 + C C14 1 0.05342753 0.32232246 0.81041141 1 + C C15 1 -0.37646478 0.23507371 0.27429662 1 + C C16 1 0.35646998 0.31043076 1.04196559 1 + C C17 1 0.76639497 1.09387837 0.38509660 1 + C C18 1 0.34423932 0.54529225 1.01117597 1 + C C19 1 0.96408741 0.16604990 0.66732660 1 +",-154.0681645 +1933,C-172967-546-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.62592000 +_cell_length_b 4.17466000 +_cell_length_c 4.18631000 +_cell_angle_alpha 120.20285000 +_cell_angle_beta 71.50637000 +_cell_angle_gamma 99.48027000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 37.61295645 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.27817776 0.10413395 0.04758998 1 + C C1 1 0.40292404 0.44062952 1.01223452 1 + C C2 1 1.08684754 0.43998331 0.76513354 1 + C C3 1 1.27979676 0.77764440 0.38408678 1 + C C4 1 0.21073771 0.10346615 0.39250749 1 + C C5 1 0.21210379 0.77698548 0.72918839 1 +",-154.133024 +3935,C-56495-4082-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.54568000 +_cell_length_b 4.82662000 +_cell_length_c 4.38769000 +_cell_angle_alpha 101.00110000 +_cell_angle_beta 69.59020000 +_cell_angle_gamma 108.65051000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.68259008 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55847714 1.04985465 0.36812325 1 + C C1 1 0.99296244 0.86511871 0.25038974 1 + C C2 1 0.44707649 0.11344865 0.73361470 1 + C C3 1 0.31656130 0.58335892 0.71428015 1 + C C4 1 0.68885205 0.57994610 0.38874311 1 + C C5 1 0.77308198 0.32415907 0.20938765 1 + C C6 1 1.01284364 0.29829190 0.85198463 1 + C C7 1 0.23233936 0.83933971 0.89306688 1 +",-154.12734625 +1116,C-157697-2818-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49089000 +_cell_length_b 3.59279000 +_cell_length_c 4.35933000 +_cell_angle_alpha 84.28203000 +_cell_angle_beta 106.60941000 +_cell_angle_gamma 110.34808000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.05201509 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.05571250 0.37935399 0.76769108 1 + C C1 1 0.58027473 1.01004705 0.18602496 1 + C C2 1 0.86886839 0.37956334 0.39224575 1 + C C3 1 0.68700637 0.63939975 0.76803196 1 + C C4 1 -0.02614088 0.00994004 -0.02615265 1 + C C5 1 0.49889789 0.63932444 0.39218861 1 +",-154.20047583333334 +2831,C-136219-6599-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43002000 +_cell_length_b 3.45848000 +_cell_length_c 5.36095000 +_cell_angle_alpha 90.63244000 +_cell_angle_beta 74.59008000 +_cell_angle_gamma 86.12468000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.31562286 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39579436 0.29028641 0.75704871 1 + C C1 1 0.17283431 0.84716764 0.20161831 1 + C C2 1 1.06244721 0.62353240 0.42383195 1 + C C3 1 0.83957550 0.18053310 0.86814873 1 + C C4 1 0.72921329 0.95695177 0.09036272 1 + C C5 1 0.50623255 0.51372538 0.53493059 1 +",-154.4361365 +94,C-184054-4402-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51515000 +_cell_length_b 4.19407000 +_cell_length_c 8.19482000 +_cell_angle_alpha 75.20953000 +_cell_angle_beta 81.24868000 +_cell_angle_gamma 90.00318000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 82.53904566 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60399951 0.13510852 0.17600150 1 + C C1 1 0.69398598 0.09715566 -0.00732820 1 + C C2 1 0.41280282 0.44003136 0.56506423 1 + C C3 1 0.41262114 0.80418341 0.56526014 1 + C C4 1 0.60497274 0.50311015 0.17558555 1 + C C5 1 0.06183804 0.96298756 0.26116047 1 + C C6 1 0.24011095 0.27209275 0.89874805 1 + C C7 1 0.69428056 0.72341847 0.99255463 1 + C C8 1 0.06242211 0.58948057 0.26078176 1 + C C9 1 1.32720010 0.20230870 0.72888385 1 + C C10 1 0.32719749 0.87942109 0.72881201 1 + C C11 1 -0.03330331 0.49050029 0.45592538 1 + C C12 1 0.24020070 0.64143932 0.89875856 1 + C C13 1 0.96646849 0.86173434 0.45628577 1 +",-154.1194807142857 +1330,C-152563-2721-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44742000 +_cell_length_b 4.75608000 +_cell_length_c 5.65387000 +_cell_angle_alpha 84.76031000 +_cell_angle_beta 62.51918000 +_cell_angle_gamma 82.28565000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.82517684 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88633276 0.15519871 0.82767824 1 + C C1 1 0.16593444 0.61658412 0.90553435 1 + C C2 1 0.55224658 0.64831416 0.60553984 1 + C C3 1 0.63775489 0.43288574 0.98978230 1 + C C4 1 0.71370918 0.39448252 0.45042810 1 + C C5 1 0.56392688 0.15193484 0.65219425 1 + C C6 1 0.46831107 -0.00949138 0.28828454 1 + C C7 1 0.39643119 0.32644805 0.28080606 1 + C C8 1 0.78037191 0.91332715 0.46585293 1 + C C9 1 -0.16099221 0.90545539 1.01400778 1 +",-154.108241 +5158,C-148221-4721-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47402000 +_cell_length_b 3.53044000 +_cell_length_c 10.23690000 +_cell_angle_alpha 81.81959000 +_cell_angle_beta 96.94239000 +_cell_angle_gamma 110.54238000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 82.63242343 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76518435 0.52219940 0.25259456 1 + C C1 1 0.87563404 0.41466709 0.58724070 1 + C C2 1 0.38748153 0.35988504 0.66687892 1 + C C3 1 -0.02152059 0.86167029 0.34291018 1 + C C4 1 0.84833173 0.08168807 0.85963990 1 + C C5 1 0.36696385 0.18726603 0.79304145 1 + C C6 1 0.80007585 0.86546418 0.98144945 1 + C C7 1 0.66047989 1.07463183 0.49697193 1 + C C8 1 1.25417514 0.57878447 0.17302756 1 + C C9 1 0.03207861 0.81409844 0.49925424 1 + C C10 1 0.28078813 0.75855082 1.04772983 1 + C C11 1 0.60825716 1.12247335 0.34055308 1 +",-154.1757591666667 +4273,C-72705-6142-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43176000 +_cell_length_b 3.99464000 +_cell_length_c 4.60697000 +_cell_angle_alpha 96.33085000 +_cell_angle_beta 74.95678000 +_cell_angle_gamma 90.50249000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.94574681 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.32522867 0.16129208 0.34053581 1 + C C1 1 -0.00693948 0.49199033 0.00543286 1 + C C2 1 0.77200988 1.04720386 0.44959260 1 + C C3 1 0.43966501 0.37879121 0.11488316 1 + C C4 1 0.65881095 0.82739659 0.67367513 1 + C C5 1 0.10548367 0.71439063 0.78311224 1 +",-154.45171233333335 +2900,C-13933-5578-41,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47927000 +_cell_length_b 3.55564000 +_cell_length_c 5.73664000 +_cell_angle_alpha 81.41564000 +_cell_angle_beta 77.52029000 +_cell_angle_gamma 45.84022000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.42218327 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.93834652 -0.02892873 0.46269213 1 + C C1 1 1.05667141 -0.02698352 0.22570942 1 + C C2 1 0.62853373 0.97235650 0.08244487 1 + C C3 1 0.36605497 0.97168377 0.60670778 1 + C C4 1 0.20785188 0.47290414 0.92167761 1 + C C5 1 0.78660270 0.47116064 0.76719529 1 +",-154.28662599999998 +9359,C-170338-1408-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.19841000 +_cell_length_b 4.19996000 +_cell_length_c 3.96271000 +_cell_angle_alpha 52.85417000 +_cell_angle_beta 54.21435000 +_cell_angle_gamma 60.00371000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.00190891 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.15292006 -0.03493474 0.88059707 1 + C C1 1 0.84638602 0.29904395 -0.11930168 1 + C C2 1 0.51364010 0.63170157 0.88078003 1 + C C3 1 0.18039681 0.29843836 0.88051062 1 + C C4 1 1.17987309 0.63247745 -0.11964145 1 + C C5 1 0.51306304 0.96567342 0.88078461 1 +",-154.39313983333332 +5827,C-157715-9420-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43147000 +_cell_length_b 4.04878000 +_cell_length_c 4.66865000 +_cell_angle_alpha 85.30697000 +_cell_angle_beta 71.84509000 +_cell_angle_gamma 93.13449000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.36976923 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34129765 0.23381516 0.67358755 1 + C C1 1 0.89553513 1.12161822 0.56294604 1 + C C2 1 0.67577055 0.56926343 1.00546245 1 + C C3 1 0.23003802 0.45701869 0.89473385 1 + C C4 1 0.56154726 0.78698187 0.23033639 1 + C C5 1 0.00751919 -0.10002616 0.34077192 1 +",-154.4610845 +2147,C-96713-4638-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.71331000 +_cell_length_b 5.13506000 +_cell_length_c 5.10141000 +_cell_angle_alpha 41.69720000 +_cell_angle_beta 111.52130000 +_cell_angle_gamma 112.17827000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.36381265 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21493006 0.18167747 0.91282860 1 + C C1 1 -0.09310327 0.52808824 0.25905860 1 + C C2 1 0.40525191 0.96907943 0.31697775 1 + C C3 1 0.71638909 1.12389480 0.47157091 1 + C C4 1 0.90677621 0.91146622 0.87562880 1 + C C5 1 0.21505020 0.56497454 0.52932925 1 +",-154.08600049999998 +6348,C-107764-2694-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48337000 +_cell_length_b 4.32535000 +_cell_length_c 5.01122000 +_cell_angle_alpha 109.51419000 +_cell_angle_beta 94.43452000 +_cell_angle_gamma 113.28588000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.21981921 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33906583 0.79758222 0.97897128 1 + C C1 1 0.33592642 0.98078475 0.50442941 1 + C C2 1 0.12959593 0.40776340 0.97892406 1 + C C3 1 0.65684544 0.74972665 0.50447067 1 + C C4 1 0.74253489 0.70129278 0.78754805 1 + C C5 1 0.53446287 0.31224033 0.78785192 1 + C C6 1 0.21514859 0.36025126 0.26322816 1 + C C7 1 0.53766574 0.12940321 0.26339415 1 +",-154.06673125 +3607,C-72736-7953-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47787000 +_cell_length_b 2.47835000 +_cell_length_c 6.31180000 +_cell_angle_alpha 90.00720000 +_cell_angle_beta 101.32104000 +_cell_angle_gamma 120.02816000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.68385524 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44580435 0.60696438 0.62347990 1 + C C1 1 0.05600222 -0.08796456 0.54036396 1 + C C2 1 -0.00040325 0.38308822 -0.04599130 1 + C C3 1 0.61117003 0.68935543 0.87059717 1 + C C4 1 0.88779315 0.82796261 0.28935152 1 + C C5 1 1.16535360 0.46621873 0.20510825 1 +",-154.52789816666666 +8203,C-170869-294-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.77825000 +_cell_length_b 3.74533000 +_cell_length_c 6.06089000 +_cell_angle_alpha 94.46136000 +_cell_angle_beta 110.58045000 +_cell_angle_gamma 80.23172000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.17420265 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.23163636 0.22343644 0.76689306 1 + C C1 1 0.38007597 0.91205216 0.91451947 1 + C C2 1 0.76990564 0.59827164 0.30441612 1 + C C3 1 0.22808341 0.59967946 0.76660544 1 + C C4 1 0.62065812 0.91081600 0.15638704 1 + C C5 1 1.00020593 0.09217023 0.53580496 1 + C C6 1 -0.22627352 0.22183222 0.30484734 1 + C C7 1 1.00125800 0.73007545 0.53571267 1 +",-154.0724275 +8926,C-57113-4466-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51766000 +_cell_length_b 3.31823000 +_cell_length_c 6.09686000 +_cell_angle_alpha 90.00358000 +_cell_angle_beta 90.05293000 +_cell_angle_gamma 90.01305000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.16498644 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.59919908 0.81789311 0.20639560 1 + C C1 1 -0.09548013 0.31792077 0.43828720 1 + C C2 1 0.59856148 0.98351911 0.43812522 1 + C C3 1 0.40488783 0.48345541 0.70652996 1 + C C4 1 0.75161441 0.65113435 0.58975017 1 + C C5 1 0.75185297 1.15111873 1.05389633 1 + C C6 1 0.25165789 0.15106225 0.55389330 1 + C C7 1 0.90504724 0.48351144 0.20656810 1 + C C8 1 0.25181313 0.65111747 0.08975682 1 + C C9 1 0.09871751 0.98348722 0.93814690 1 + C C10 1 0.40467458 0.31789316 -0.06174209 1 + C C11 1 1.09903691 0.81782698 0.70641168 1 +",-154.41245999999998 +8462,C-28213-8691-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45520000 +_cell_length_b 6.07332000 +_cell_length_c 7.45685000 +_cell_angle_alpha 81.50588000 +_cell_angle_beta 131.22497000 +_cell_angle_gamma 101.71791000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 81.87220169 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26715448 0.11090799 -0.00379746 1 + C C1 1 0.88019127 0.48046284 0.96090605 1 + C C2 1 0.58641678 0.07655891 0.41414274 1 + C C3 1 0.46345614 0.82857509 0.41584697 1 + C C4 1 0.90423763 0.77591649 0.14954313 1 + C C5 1 1.02526572 0.38821731 0.30577419 1 + C C6 1 0.53846348 0.41303974 0.55682172 1 + C C7 1 0.61130487 0.22680812 0.88926216 1 + C C8 1 0.82769747 0.15443864 0.26557601 1 + C C9 1 1.14981110 0.85615441 1.00248478 1 + C C10 1 0.81084174 0.66566807 0.62993794 1 + C C11 1 0.63712502 0.68483584 0.78833563 1 + C C12 1 0.69590455 0.53112051 0.10632939 1 + C C13 1 0.09821464 0.26484031 0.62387973 1 +",-154.13461071428574 +3247,C-92111-7590-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47594000 +_cell_length_b 3.72317000 +_cell_length_c 4.25097000 +_cell_angle_alpha 63.99603000 +_cell_angle_beta 89.99576000 +_cell_angle_gamma 89.99452000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.21977111 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53164486 0.88238158 0.39927572 1 + C C1 1 0.03146173 0.49395589 0.17665395 1 + C C2 1 0.03173509 0.90275367 0.17648157 1 + C C3 1 1.03169115 0.33749008 0.89838876 1 + C C4 1 0.53146909 0.29118353 0.39903570 1 + C C5 1 0.53163888 0.44779795 0.67727329 1 +",-154.29355 +3867,C-90843-1323-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44349000 +_cell_length_b 3.54631000 +_cell_length_c 10.11116000 +_cell_angle_alpha 77.64889000 +_cell_angle_beta 76.01236000 +_cell_angle_gamma 69.53377000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 78.84157330 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53362889 0.27258977 0.27860068 1 + C C1 1 0.39408644 0.23913713 0.42753819 1 + C C2 1 1.11187140 0.35666505 0.65449802 1 + C C3 1 0.86320427 0.69559006 0.73447841 1 + C C4 1 0.06927620 0.54626180 0.10550315 1 + C C5 1 0.14315480 0.56941371 0.51130009 1 + C C6 1 0.42822273 0.69020372 0.17485744 1 + C C7 1 0.50577727 0.84440485 0.51447748 1 + C C8 1 0.18049099 0.12102251 0.20835553 1 + C C9 1 0.19472313 0.59723312 0.95496975 1 + C C10 1 0.31282519 0.92442765 0.66975290 1 + C C11 1 0.74854760 0.62629485 0.88598304 1 +",-154.070675 +7617,C-113066-6557-50,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48793000 +_cell_length_b 4.97519000 +_cell_length_c 4.30558000 +_cell_angle_alpha 125.30974000 +_cell_angle_beta 90.02941000 +_cell_angle_gamma 89.95986000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.49010731 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70483481 0.75304065 0.15289086 1 + C C1 1 0.20483302 0.75281884 0.65262085 1 + C C2 1 1.20480015 0.62810379 -0.09717666 1 + C C3 1 0.20496000 0.25310767 0.65283210 1 + C C4 1 0.70491890 0.12804308 0.40275965 1 + C C5 1 0.70479192 0.62775426 0.40254839 1 + C C6 1 0.20491711 0.12782127 0.90248963 1 + C C7 1 0.70495177 0.25275813 0.15255715 1 +",-154.5504675 +7611,C-53801-6753-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46990000 +_cell_length_b 4.08635000 +_cell_length_c 6.13051000 +_cell_angle_alpha 87.60406000 +_cell_angle_beta 101.66723000 +_cell_angle_gamma 89.99396000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.54077529 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.07051629 0.95869184 0.62477621 1 + C C1 1 0.26093587 0.16297310 0.00165679 1 + C C2 1 0.38341981 0.14536265 0.24699762 1 + C C3 1 0.57970193 0.80395821 0.64276006 1 + C C4 1 0.72623871 0.34805024 0.93376704 1 + C C5 1 0.60204847 0.45103542 0.68203173 1 + C C6 1 0.32065375 0.82569578 0.12471621 1 + C C7 1 0.91975435 0.31990990 0.31834001 1 + C C8 1 0.04778910 0.31431874 0.57502236 1 + C C9 1 0.82136202 0.61967690 0.12598306 1 +",-154.153291 +4841,C-90863-258-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.44178000 +_cell_length_b 3.98139000 +_cell_length_c 4.60808000 +_cell_angle_alpha 97.05669000 +_cell_angle_beta 108.27826000 +_cell_angle_gamma 114.60812000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.25172562 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.21597235 0.32898624 0.36690773 1 + C C1 1 0.40589498 0.47224153 0.17992914 1 + C C2 1 0.65841056 0.90419663 0.32317154 1 + C C3 1 0.50193714 0.08727965 0.81407548 1 + C C4 1 1.17903128 0.41002105 0.84463783 1 + C C5 1 0.62328461 0.23725237 0.17676631 1 + C C6 1 0.11954228 0.71368672 0.73259923 1 + C C7 1 -0.00147096 0.56392947 0.37008130 1 + C C8 1 0.96339140 0.89709449 0.22366739 1 + C C9 1 0.44258636 0.39110892 0.70228543 1 + C C10 1 0.78653023 0.04435879 0.69951169 1 + C C11 1 0.83495156 0.75677452 0.84730193 1 +",-154.093945 +4925,C-72736-7953-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48359000 +_cell_length_b 4.04335000 +_cell_length_c 8.22457000 +_cell_angle_alpha 89.98200000 +_cell_angle_beta 72.35964000 +_cell_angle_gamma 90.00340000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 78.70766554 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40100669 0.80952855 0.58871694 1 + C C1 1 0.25787443 0.07249025 0.73600273 1 + C C2 1 0.61344030 0.57148431 0.88252001 1 + C C3 1 0.35437173 0.77984503 0.14254614 1 + C C4 1 0.75776376 0.30933732 0.73606694 1 + C C5 1 0.92736993 -0.06684081 0.06977235 1 + C C6 1 0.90010076 0.57141767 0.58953892 1 + C C7 1 0.42851040 0.44911581 0.06790280 1 + C C8 1 0.16331380 0.77974199 0.32898852 1 + C C9 1 1.08735811 0.44890749 0.40391941 1 + C C10 1 0.59027741 0.93292273 0.40166721 1 + C C11 1 0.11287578 0.80962940 0.88323085 1 + C C12 1 0.64804396 0.27770941 0.34297826 1 + C C13 1 -0.13285795 0.27780384 0.12874761 1 +",-154.34247642857144 +6267,C-75997-4752-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48431000 +_cell_length_b 3.82259000 +_cell_length_c 5.22587000 +_cell_angle_alpha 81.18566000 +_cell_angle_beta 89.97794000 +_cell_angle_gamma 71.05017000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.31871713 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.80507652 0.20220433 0.11412401 1 + C C1 1 0.56647036 0.67964405 0.33705667 1 + C C2 1 0.76843026 0.27603667 0.39353230 1 + C C3 1 0.13995891 0.53139653 0.72229558 1 + C C4 1 0.02046723 0.77393457 0.17232122 1 + C C5 1 0.31439265 0.18175893 0.55864952 1 + C C6 1 0.52973057 0.75371774 0.61656357 1 + C C7 1 0.19495919 0.42424538 0.00913783 1 +",-154.221985 +5052,C-193915-3332-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47918000 +_cell_length_b 2.56443000 +_cell_length_c 5.72593000 +_cell_angle_alpha 88.66171000 +_cell_angle_beta 77.55713000 +_cell_angle_gamma 89.94139000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.53858141 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67145791 1.15242607 0.59744843 1 + C C1 1 0.24808098 0.16039584 0.44319874 1 + C C2 1 0.32715571 0.67006644 0.28250016 1 + C C3 1 0.89947892 0.66870337 0.13798361 1 + C C4 1 0.01950250 0.64297449 0.90303880 1 + C C5 1 0.59214858 0.64218828 0.75794596 1 +",-154.28412283333333 +9427,C-136235-2385-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.36076000 +_cell_length_b 5.37519000 +_cell_length_c 4.79107000 +_cell_angle_alpha 102.15895000 +_cell_angle_beta 133.83224000 +_cell_angle_gamma 81.13500000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.02941605 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41915921 0.55120043 0.12989938 1 + C C1 1 0.14287482 0.96487001 0.18466393 1 + C C2 1 0.10954107 0.24837143 0.25276461 1 + C C3 1 0.77833420 0.55427917 0.82504218 1 + C C4 1 0.60344404 0.40673157 0.44676127 1 + C C5 1 0.60210797 0.38480672 0.93851027 1 + C C6 1 0.10225781 0.24231373 0.56455336 1 + C C7 1 0.56255537 0.82480597 0.19080774 1 + C C8 1 0.58844966 0.82794970 0.87077145 1 + C C9 1 0.13777276 0.94412276 0.50931601 1 +",-154.24671800000002 +3228,C-184080-2077-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48675000 +_cell_length_b 3.95398000 +_cell_length_c 5.94116000 +_cell_angle_alpha 104.54411000 +_cell_angle_beta 89.97515000 +_cell_angle_gamma 90.00794000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 56.54481505 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56980874 0.58985137 0.28592854 1 + C C1 1 0.56925361 0.79511457 0.54776450 1 + C C2 1 1.07002535 0.18330899 0.95505612 1 + C C3 1 0.06987219 0.38729543 0.21665703 1 + C C4 1 0.06945160 0.08011109 0.30839914 1 + C C5 1 0.06953122 0.37309378 0.75435773 1 + C C6 1 0.56953151 0.60733411 0.74882290 1 + C C7 1 0.56959950 0.89768543 0.19453721 1 + C C8 1 1.06933736 0.03472236 0.55355984 1 + C C9 1 0.56985212 0.94390418 -0.05069261 1 +",-154.32894 +3115,C-56479-4760-57,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48470000 +_cell_length_b 4.08780000 +_cell_length_c 4.67640000 +_cell_angle_alpha 96.69789000 +_cell_angle_beta 105.44686000 +_cell_angle_gamma 89.98716000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.44619551 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76503929 0.18361766 0.33711325 1 + C C1 1 0.28020239 0.71007669 0.36586464 1 + C C2 1 0.04886776 0.42221589 0.90927100 1 + C C3 1 0.70751935 0.82805833 0.22181526 1 + C C4 1 -0.06292730 0.11613133 0.67885058 1 + C C5 1 0.43819099 0.88966003 0.68072558 1 + C C6 1 0.22086669 0.35420528 0.25100319 1 + C C7 1 0.54790114 0.64741459 0.90694319 1 +",-154.36725625 +9858,C-184037-2665-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49720000 +_cell_length_b 5.62768000 +_cell_length_c 6.33972000 +_cell_angle_alpha 70.40601000 +_cell_angle_beta 96.13064000 +_cell_angle_gamma 78.51875000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 80.78975731 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.98313713 0.80345171 0.76950630 1 + C C1 1 0.55269512 0.49058655 0.12486082 1 + C C2 1 0.08265297 0.49200529 0.47647431 1 + C C3 1 0.52249691 0.64620714 0.49081386 1 + C C4 1 0.40116719 0.91925653 0.31657625 1 + C C5 1 0.28696673 -0.03077571 1.08189457 1 + C C6 1 0.13332300 0.39847323 0.27356557 1 + C C7 1 0.16083934 0.22646156 0.67222178 1 + C C8 1 0.26171349 0.77097848 1.00479299 1 + C C9 1 0.42989027 0.11755376 0.39361275 1 + C C10 1 0.70477395 0.08537317 0.62929081 1 + C C11 1 1.16876264 0.24230564 0.90797503 1 + C C12 1 0.52854994 0.66215787 0.72678801 1 + C C13 1 0.60840021 0.39644329 -0.07738163 1 +",-154.10108 +7292,C-107734-9364-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.18021000 +_cell_length_b 4.16431000 +_cell_length_c 3.61131000 +_cell_angle_alpha 103.19967000 +_cell_angle_beta 103.44622000 +_cell_angle_gamma 71.49187000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.15941387 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02413035 0.60653090 0.76221685 1 + C C1 1 1.02413035 0.10653090 0.26221685 1 + C C2 1 0.35646548 0.43821900 -0.06879976 1 + C C3 1 0.52414729 0.10652937 0.76221874 1 + C C4 1 0.85644854 -0.06177947 0.93119835 1 + C C5 1 0.85644854 0.43822053 0.43119835 1 + C C6 1 0.52414729 0.60652937 0.26221874 1 + C C7 1 0.35646548 -0.06178100 0.43120024 1 +",-154.43970125 +5485,C-73663-9884-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46759000 +_cell_length_b 6.91215000 +_cell_length_c 6.20734000 +_cell_angle_alpha 96.24343000 +_cell_angle_beta 101.29886000 +_cell_angle_gamma 96.49708000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 102.22024813 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03386650 0.72004924 0.26008033 1 + C C1 1 0.20575226 0.01982341 0.48736402 1 + C C2 1 0.44721936 0.96569322 0.90029715 1 + C C3 1 0.61311242 0.70429123 0.40989126 1 + C C4 1 0.79447673 0.66916875 0.80147828 1 + C C5 1 0.71979183 0.91434838 0.55551412 1 + C C6 1 0.72924199 0.56366422 0.58504163 1 + C C7 1 0.61957899 0.17174703 1.01963145 1 + C C8 1 0.22258495 0.24192434 0.52972184 1 + C C9 1 0.74190815 0.34575185 0.54512842 1 + C C10 1 0.10398835 0.94138364 0.24597969 1 + C C11 1 0.83188130 0.58846127 0.02469764 1 + C C12 1 0.16680169 0.27951925 1.02161373 1 + C C13 1 0.57468924 0.99442471 0.13944310 1 + C C14 1 0.85867879 0.88318339 0.79169075 1 + C C15 1 0.28047514 0.47041267 1.02300369 1 +",-154.107240625 +6297,C-136253-4158-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.27292000 +_cell_length_b 3.63533000 +_cell_length_c 3.26803000 +_cell_angle_alpha 75.44020000 +_cell_angle_beta 99.15162000 +_cell_angle_gamma 104.59222000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.23016252 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63745935 0.14085263 0.41807408 1 + C C1 1 0.36905979 0.75904569 0.36383186 1 + C C2 1 0.22074679 0.52243598 0.79030382 1 + C C3 1 0.00859420 0.75876355 0.00320620 1 + C C4 1 0.95504336 1.14065256 0.73464673 1 + C C5 1 0.58247181 0.52271810 0.15215691 1 +",-154.20266949999998 +3826,C-76058-7769-51,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.31862000 +_cell_length_b 3.31874000 +_cell_length_c 5.02772000 +_cell_angle_alpha 68.16248000 +_cell_angle_beta 68.17542000 +_cell_angle_gamma 82.75166000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.71127542 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.13557653 0.44172893 1.02840443 1 + C C1 1 0.42327305 0.44060847 0.19506722 1 + C C2 1 0.76655233 -0.21831038 0.51202247 1 + C C3 1 0.31144719 0.61604862 0.67859378 1 + C C4 1 0.78131722 0.08358106 0.19468915 1 + C C5 1 -0.04150110 0.96932237 0.67819754 1 + C C6 1 0.78203980 0.79408729 1.02887319 1 + C C7 1 1.12307278 0.42381124 0.51266921 1 +",-154.16776125 +6903,C-152589-5332-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44851000 +_cell_length_b 5.01439000 +_cell_length_c 4.76270000 +_cell_angle_alpha 92.12017000 +_cell_angle_beta 97.92200000 +_cell_angle_gamma 88.03023000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.85238169 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.07431542 0.32380355 0.93882388 1 + C C1 1 0.44476769 1.00043891 0.26135871 1 + C C2 1 0.88317620 0.77805544 0.76871505 1 + C C3 1 0.38237150 -0.04682314 0.76524899 1 + C C4 1 0.53148029 0.69991833 0.22977986 1 + C C5 1 0.74789429 0.59247637 0.51870938 1 + C C6 1 0.35536205 0.14031028 0.52536442 1 + C C7 1 0.43800243 0.15478838 1.00743260 1 + C C8 1 0.97305595 0.61516716 0.04590450 1 + C C9 1 0.84563721 0.31705724 0.60345101 1 +",-154.108959 +7571,C-170342-4227-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44938000 +_cell_length_b 5.22809000 +_cell_length_c 5.96714000 +_cell_angle_alpha 67.15797000 +_cell_angle_beta 65.76860000 +_cell_angle_gamma 89.99650000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 63.05225943 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55398959 0.06645034 0.58251932 1 + C C1 1 0.55101739 1.04038389 1.08741600 1 + C C2 1 0.43986179 0.73127572 0.19826103 1 + C C3 1 0.21431156 0.49602054 0.92353557 1 + C C4 1 1.12389129 0.52050467 0.51315964 1 + C C5 1 0.10513600 0.18210722 1.03526552 1 + C C6 1 0.66562457 0.37598450 0.47145210 1 + C C7 1 1.00451387 0.92523392 0.63407918 1 + C C8 1 -0.01965642 0.58609314 0.15705456 1 + C C9 1 -0.10869933 0.61161187 0.74608567 1 +",-154.20229899999998 +10121,C-106837-6296-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.39831000 +_cell_length_b 3.39849000 +_cell_length_c 4.11447000 +_cell_angle_alpha 101.47783000 +_cell_angle_beta 101.48425000 +_cell_angle_gamma 93.86448000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.35170514 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26887102 0.68697953 0.53837743 1 + C C1 1 0.32451573 0.74224562 0.19368937 1 + C C2 1 0.46190371 0.35939025 0.98401228 1 + C C3 1 0.94186931 0.87769528 0.98322079 1 + C C4 1 0.68216985 0.09823441 0.19709681 1 + C C5 1 0.91285864 0.32956352 0.53510389 1 + C C6 1 0.13367868 0.07015716 0.74927237 1 + C C7 1 0.65184895 0.54987152 0.74848606 1 +",-154.3267825 +5610,C-193954-5904-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51685000 +_cell_length_b 3.51627000 +_cell_length_c 3.31838000 +_cell_angle_alpha 89.99997000 +_cell_angle_beta 90.00001000 +_cell_angle_gamma 120.00407000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.53652823 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95154469 0.98840805 0.73846946 1 + C C1 1 0.95158190 0.29337904 0.07310609 1 + C C2 1 0.48753520 0.75642004 0.57314540 1 + C C3 1 0.25585400 0.29307064 0.40580228 1 + C C4 1 0.48750038 0.06128928 0.23848317 1 + C C5 1 0.18336533 0.75681325 0.90582610 1 +",-154.40923566666666 +9856,C-130505-1819-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.96951000 +_cell_length_b 3.35406000 +_cell_length_c 4.85356000 +_cell_angle_alpha 84.03494000 +_cell_angle_beta 65.21126000 +_cell_angle_gamma 90.30640000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 72.94027912 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68243835 1.04283591 0.79098924 1 + C C1 1 0.57003740 0.93372904 1.10535219 1 + C C2 1 0.53166932 0.89897842 0.62467710 1 + C C3 1 0.92347585 0.29044703 0.57671468 1 + C C4 1 0.68059839 0.04553555 0.31005692 1 + C C5 1 0.16462564 0.53417773 0.54839368 1 + C C6 1 0.27468455 0.64600071 0.75324244 1 + C C7 1 0.16377522 0.53607647 0.06672142 1 + C C8 1 0.31222961 0.68390260 0.23397842 1 + C C9 1 0.92217627 0.29076195 0.28020681 1 +",-154.243039 +3664,C-113050-8539-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51838000 +_cell_length_b 3.31649000 +_cell_length_c 8.64345000 +_cell_angle_alpha 88.63518000 +_cell_angle_beta 106.92409000 +_cell_angle_gamma 94.73937000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.82899283 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53258233 -0.06306510 0.14599690 1 + C C1 1 0.40020692 0.70524957 0.98622538 1 + C C2 1 0.18581760 0.44032529 0.29824042 1 + C C3 1 0.35976598 0.06543018 0.71911502 1 + C C4 1 0.51793888 0.06506336 0.87739306 1 + C C5 1 0.47809409 0.42564477 0.61028722 1 + C C6 1 1.02415951 0.70575486 0.61025476 1 + C C7 1 0.69200973 0.69191313 0.29824334 1 + C C8 1 0.83681097 -0.06272983 0.45047305 1 + C C9 1 -0.14609635 0.42515429 -0.01381423 1 + C C10 1 0.04102828 0.19479002 0.14593873 1 + C C11 1 0.34553046 0.19501047 0.45045604 1 +",-154.14119666666667 +9105,C-13911-8164-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43269000 +_cell_length_b 3.95568000 +_cell_length_c 4.65572000 +_cell_angle_alpha 96.05619000 +_cell_angle_beta 103.13378000 +_cell_angle_gamma 87.54357000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.37805909 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83294041 0.91522128 0.39158422 1 + C C1 1 0.49900162 0.58047096 0.72427667 1 + C C2 1 0.38721777 -0.19768349 0.50191271 1 + C C3 1 0.71928395 0.13233242 0.16610497 1 + C C4 1 1.05308699 0.46779550 0.83421774 1 + C C5 1 0.16509935 0.24522083 1.05600799 1 +",-154.45940983333332 +5355,C-145333-1039-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44257000 +_cell_length_b 4.19675000 +_cell_length_c 6.31783000 +_cell_angle_alpha 73.26297000 +_cell_angle_beta 78.86727000 +_cell_angle_gamma 90.03711000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 60.74337688 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.37939578 0.23912028 0.20092764 1 + C C1 1 -0.06703746 0.35439892 0.09524306 1 + C C2 1 0.72315155 -0.13479344 0.50944491 1 + C C3 1 0.06826423 0.18505112 0.80867780 1 + C C4 1 0.27703905 -0.01908508 0.40426814 1 + C C5 1 0.05250025 0.51336248 0.84747462 1 + C C6 1 0.59850144 0.70565851 0.75668101 1 + C C7 1 0.57455216 1.03333141 0.79660343 1 +",-154.19944625 +957,C-41302-4393-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42635000 +_cell_length_b 4.22096000 +_cell_length_c 4.22085000 +_cell_angle_alpha 89.08296000 +_cell_angle_beta 89.99049000 +_cell_angle_gamma 89.98341000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.22240712 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.57991185 0.16238038 0.44328675 1 + C C1 1 1.07920110 1.07532097 -0.05222102 1 + C C2 1 0.08034335 0.66724437 0.35717402 1 + C C3 1 0.58041140 0.51113998 0.38367207 1 + C C4 1 0.07989390 0.01563222 0.29653410 1 + C C5 1 0.57926209 0.10171297 0.79168038 1 +",-154.30869516666667 +5053,C-96669-7803-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46808000 +_cell_length_b 3.37168000 +_cell_length_c 5.77015000 +_cell_angle_alpha 82.35731000 +_cell_angle_beta 115.29050000 +_cell_angle_gamma 111.39522000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.40775084 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34251904 0.81358035 0.19423412 1 + C C1 1 0.73604359 0.19671935 0.39721170 1 + C C2 1 0.10985298 0.89400930 0.92015511 1 + C C3 1 0.27486832 0.02353004 0.52223225 1 + C C4 1 0.51258668 0.94643847 0.79674709 1 + C C5 1 0.87950358 0.63953489 0.31895123 1 +",-154.14736966666666 +7689,C-172917-5417-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.52016000 +_cell_length_b 4.80996000 +_cell_length_c 5.47692000 +_cell_angle_alpha 47.43855000 +_cell_angle_beta 46.64693000 +_cell_angle_gamma 58.65183000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.36281002 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.52828759 0.28686004 0.63415875 1 + C C1 1 0.85983267 0.95729271 0.63342993 1 + C C2 1 0.62069833 0.61215006 0.02188474 1 + C C3 1 0.99015571 0.24429127 1.02127977 1 + C C4 1 -0.23371299 0.63180702 0.24562394 1 + C C5 1 0.39764817 -0.00013150 0.24631838 1 +",-154.23274866666665 +9824,C-148248-8795-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47980000 +_cell_length_b 2.57993000 +_cell_length_c 8.10972000 +_cell_angle_alpha 71.80844000 +_cell_angle_beta 89.95675000 +_cell_angle_gamma 89.89522000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.29031125 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82554165 0.48221515 0.19112024 1 + C C1 1 0.82539515 0.47124081 0.69110972 1 + C C2 1 0.82557912 0.08724761 0.57098984 1 + C C3 1 0.32544837 0.19958163 0.96772657 1 + C C4 1 0.32550211 0.37674660 0.29430978 1 + C C5 1 0.32568585 0.19198494 0.46771776 1 + C C6 1 0.32532178 0.36931922 0.79427061 1 + C C7 1 0.82539027 0.09787375 1.07101088 1 +",-154.175345 +7431,C-90837-7402-61,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49032000 +_cell_length_b 3.86617000 +_cell_length_c 7.54079000 +_cell_angle_alpha 99.16905000 +_cell_angle_beta 109.30444000 +_cell_angle_gamma 89.97457000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.53875265 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.04752303 0.29508897 0.12537096 1 + C C1 1 0.20875445 0.95004329 0.78543875 1 + C C2 1 0.88454695 0.50284111 0.96277577 1 + C C3 1 0.71061518 0.19306202 0.78742647 1 + C C4 1 0.77860940 1.01988324 0.35210190 1 + C C5 1 -0.45110105 0.40120767 0.62502975 1 + C C6 1 1.04219894 0.63624771 0.61849531 1 + C C7 1 0.55424361 0.06018697 0.13188732 1 + C C8 1 0.82166794 0.67708998 0.39848738 1 + C C9 1 0.24634061 0.49342265 0.32306797 1 + C C10 1 0.35398448 0.20307051 0.42744020 1 + C C11 1 0.38650356 0.74591887 -0.03520968 1 +",-154.33213166666667 +9870,C-152593-8124-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47495000 +_cell_length_b 4.30286000 +_cell_length_c 8.29497000 +_cell_angle_alpha 106.61211000 +_cell_angle_beta 108.35965000 +_cell_angle_gamma 85.30921000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 80.33706019 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.90470371 0.32541939 0.71683724 1 + C C1 1 0.14408435 0.26106467 0.12173087 1 + C C2 1 -0.03842594 0.63023004 0.12185454 1 + C C3 1 0.65182804 0.85282713 0.43054516 1 + C C4 1 -0.32284974 0.21776819 0.50155809 1 + C C5 1 1.39032405 0.81802035 0.69625272 1 + C C6 1 0.57304774 0.68514335 0.23724975 1 + C C7 1 0.67560050 0.75981091 -0.03463294 1 + C C8 1 0.21046855 0.71932513 0.50125777 1 + C C9 1 0.76262005 0.32286238 0.23846385 1 + C C10 1 1.08558184 0.35115789 0.43385431 1 + C C11 1 0.12265918 -0.02644342 0.96439646 1 + C C12 1 -0.04577867 0.01270265 0.77315685 1 + C C13 1 0.46544485 0.53296134 0.77700472 1 +",-154.107055 +2638,C-40140-2962-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45452000 +_cell_length_b 5.35685000 +_cell_length_c 4.59520000 +_cell_angle_alpha 84.47799000 +_cell_angle_beta 105.55288000 +_cell_angle_gamma 89.99885000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.91645966 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41800380 0.57191195 -0.04356815 1 + C C1 1 0.46473033 0.28872751 1.04914837 1 + C C2 1 0.67938505 0.92483672 0.47674865 1 + C C3 1 -0.11789054 0.20384252 0.88443717 1 + C C4 1 0.13250663 0.77404240 0.38597023 1 + C C5 1 0.96092323 0.71851458 0.04193168 1 + C C6 1 0.62118325 0.19583345 0.36103044 1 + C C7 1 0.84961863 0.94457476 0.81557267 1 + C C8 1 0.24146653 0.53746184 0.60579056 1 + C C9 1 0.73249590 0.37164055 0.58836778 1 +",-154.206389 +1884,C-90806-1928-53,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47382000 +_cell_length_b 4.80318000 +_cell_length_c 4.80260000 +_cell_angle_alpha 61.95006000 +_cell_angle_beta 104.92728000 +_cell_angle_gamma 75.08009000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.60393733 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.90918251 0.73919719 0.50881542 1 + C C1 1 0.24279950 0.15583297 0.59233536 1 + C C2 1 0.90928067 0.92644460 0.69569567 1 + C C3 1 0.90893267 0.23928648 0.00897736 1 + C C4 1 0.24272988 0.65590596 1.09220271 1 + C C5 1 -0.09072807 0.42650418 0.19584416 1 + C C6 1 0.24246680 0.84317237 0.27899394 1 + C C7 1 0.24227995 0.34315424 0.77916148 1 +",-154.51910875 +9143,C-170892-2455-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43855000 +_cell_length_b 4.69120000 +_cell_length_c 4.68755000 +_cell_angle_alpha 112.75475000 +_cell_angle_beta 74.89015000 +_cell_angle_gamma 105.11620000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 46.96418535 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.08489814 0.02883829 0.38180091 1 + C C1 1 0.58508449 0.20624399 0.55908581 1 + C C2 1 0.43313326 0.26113034 0.91957995 1 + C C3 1 0.92986376 0.68576168 0.35209694 1 + C C4 1 0.24111764 0.99995106 1.03770273 1 + C C5 1 0.73822583 0.56614018 0.61206898 1 + C C6 1 0.98445480 0.47401453 0.02812957 1 + C C7 1 0.18763789 0.67610404 0.82520401 1 +",-154.1641875 +9916,C-126167-1633-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47505000 +_cell_length_b 3.72054000 +_cell_length_c 4.24260000 +_cell_angle_alpha 64.15394000 +_cell_angle_beta 89.97420000 +_cell_angle_gamma 89.97410000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.16003814 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38308600 0.17624744 1.01500689 1 + C C1 1 -0.11681973 0.22159203 0.51450446 1 + C C2 1 0.38328393 0.33289854 0.29327140 1 + C C3 1 0.88323790 0.78724925 0.79215761 1 + C C4 1 0.38310014 0.76725869 0.01568508 1 + C C5 1 0.88317555 0.37825135 0.79257767 1 +",-154.28719433333333 +1696,C-41318-6901-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42975000 +_cell_length_b 3.02351000 +_cell_length_c 6.12977000 +_cell_angle_alpha 98.60893000 +_cell_angle_beta 75.99472000 +_cell_angle_gamma 95.18767000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.13167869 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.80199689 0.11093475 0.74635451 1 + C C1 1 0.13530449 0.44392710 0.07967728 1 + C C2 1 0.46866487 0.77755286 0.41302432 1 + C C3 1 0.69177160 0.33582783 0.96753330 1 + C C4 1 1.02513160 0.66923201 0.30083979 1 + C C5 1 0.35846775 1.00291735 0.63420211 1 +",-154.44257483333334 +8744,C-96678-2884-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45462000 +_cell_length_b 6.16330000 +_cell_length_c 7.54564000 +_cell_angle_alpha 125.94173000 +_cell_angle_beta 80.65863000 +_cell_angle_gamma 101.56376000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 90.40170294 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.00702700 -0.03978954 0.73500753 1 + C C1 1 0.69220150 0.24374641 0.65632043 1 + C C2 1 0.58184683 0.76354728 0.38754016 1 + C C3 1 0.88951060 0.92366519 0.92560657 1 + C C4 1 0.24697808 0.28824170 0.59086160 1 + C C5 1 0.56835087 0.13977050 0.79231304 1 + C C6 1 0.96517122 0.24928378 0.10580077 1 + C C7 1 0.89297788 0.32516959 0.33079636 1 + C C8 1 0.03753063 0.77276039 0.48662074 1 + C C9 1 0.31915982 0.82312760 0.96422283 1 + C C10 1 0.34536641 0.31460623 0.41788985 1 + C C11 1 0.20950719 0.71593930 1.07957429 1 + C C12 1 0.53942173 0.33318061 0.04178636 1 + C C13 1 0.64007305 0.64255166 0.14513457 1 +",-154.23140714285714 +469,C-73637-6506-63,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44660000 +_cell_length_b 4.17197000 +_cell_length_c 9.43034000 +_cell_angle_alpha 106.86077000 +_cell_angle_beta 67.14654000 +_cell_angle_gamma 89.98927000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 84.19005200 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30644591 0.87801252 0.18124715 1 + C C1 1 0.29284842 0.28839574 0.52703331 1 + C C2 1 0.44681224 0.54632884 0.42429985 1 + C C3 1 0.34098519 0.21612820 0.16048356 1 + C C4 1 1.04335793 0.54033900 0.69374314 1 + C C5 1 0.61535041 0.08247503 0.97859089 1 + C C6 1 0.44438407 0.68134020 0.75971585 1 + C C7 1 0.23018720 0.96833568 0.90222884 1 + C C8 1 -0.20256822 0.72551455 0.18718623 1 + C C9 1 0.88222314 0.75177931 0.46714131 1 + C C10 1 0.82842893 0.08483102 0.50305843 1 + C C11 1 0.73511019 0.41379022 0.23073423 1 +",-154.190545 +6479,C-126163-8054-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43654000 +_cell_length_b 7.68537000 +_cell_length_c 6.63813000 +_cell_angle_alpha 53.50413000 +_cell_angle_beta 84.62563000 +_cell_angle_gamma 75.74572000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 96.62869552 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.05125473 0.09876645 0.54658921 1 + C C1 1 -0.16623553 0.69934521 0.16702772 1 + C C2 1 0.21784248 0.31529071 0.64753064 1 + C C3 1 0.28016844 0.77458201 0.44181820 1 + C C4 1 1.04621670 0.42976217 0.76772155 1 + C C5 1 -0.36464625 0.12163653 0.13738881 1 + C C6 1 -0.21253004 1.24385268 0.61417177 1 + C C7 1 0.88662151 0.64490328 0.99152567 1 + C C8 1 0.45115335 0.56717390 0.71910327 1 + C C9 1 0.41782906 0.62251655 0.90307487 1 + C C10 1 0.30429771 0.72040698 0.25660903 1 + C C11 1 0.51770781 0.02725905 0.51328671 1 + C C12 1 0.68601022 0.91211133 0.39354982 1 + C C13 1 1.09445967 0.22087506 0.02439004 1 +",-154.26382214285715 +8861,C-170372-5246-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48127000 +_cell_length_b 3.68794000 +_cell_length_c 4.89738000 +_cell_angle_alpha 66.93636000 +_cell_angle_beta 59.47946000 +_cell_angle_gamma 70.35330000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98310974 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.77734363 0.55783984 0.03859781 1 + C C1 1 0.09026064 0.07322552 0.46735275 1 + C C2 1 0.07396210 0.51872081 0.26098134 1 + C C3 1 0.79913279 0.91611240 0.33672449 1 + C C4 1 0.05127071 0.15987717 0.96329133 1 + C C5 1 0.76134673 1.00355256 0.83216958 1 +",-154.30904666666666 +8360,C-106857-1903-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48471000 +_cell_length_b 4.67883000 +_cell_length_c 5.84254000 +_cell_angle_alpha 136.01992000 +_cell_angle_beta 77.69261000 +_cell_angle_gamma 105.42026000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.44397744 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79342431 0.67961230 0.37151279 1 + C C1 1 0.33662643 -0.06453203 0.54129372 1 + C C2 1 0.12168198 0.04211968 0.07803302 1 + C C3 1 0.27986743 0.17582489 0.89711408 1 + C C4 1 0.00852546 0.57280455 0.83582425 1 + C C5 1 0.50745325 0.34498920 0.60993529 1 + C C6 1 0.85222417 0.43865985 0.01582609 1 + C C7 1 0.62294838 0.27046926 0.30373136 1 +",-154.36606375 +4471,C-102891-3492-9,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44024000 +_cell_length_b 4.18208000 +_cell_length_c 6.49778000 +_cell_angle_alpha 74.23478000 +_cell_angle_beta 79.24611000 +_cell_angle_gamma 89.93137000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 62.61046576 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29066574 0.32261966 0.64496094 1 + C C1 1 0.77006359 0.79829643 0.69733372 1 + C C2 1 1.06572621 0.36326758 1.08371225 1 + C C3 1 0.62073422 0.35845738 -0.02251337 1 + C C4 1 0.27740481 0.96040657 0.68411778 1 + C C5 1 0.95965763 0.39505212 0.29748630 1 + C C6 1 0.74505089 0.43595722 0.73611681 1 + C C7 1 0.40537110 0.39939474 0.40395217 1 +",-154.2406025 +6482,C-141033-8048-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42651000 +_cell_length_b 4.22466000 +_cell_length_c 4.22511000 +_cell_angle_alpha 91.58400000 +_cell_angle_beta 90.02095000 +_cell_angle_gamma 89.99927000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.29580831 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.81374606 0.12909951 0.32905811 1 + C C1 1 0.31365531 0.28535248 0.35413987 1 + C C2 1 0.31336056 0.69427806 0.76418699 1 + C C3 1 0.31359451 0.63446037 0.41503623 1 + C C4 1 0.81347271 0.71993299 0.92055866 1 + C C5 1 0.81345416 0.77994479 0.26929205 1 +",-154.3131225 +9442,C-92124-4005-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48563000 +_cell_length_b 4.71067000 +_cell_length_c 6.15567000 +_cell_angle_alpha 84.10923000 +_cell_angle_beta 101.63999000 +_cell_angle_gamma 121.86887000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 59.95221028 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76414685 0.72595754 0.21434065 1 + C C1 1 0.81055531 0.10228155 0.55713390 1 + C C2 1 0.68729676 0.21331861 0.08497020 1 + C C3 1 0.38866531 0.23200881 0.45382149 1 + C C4 1 0.44154762 0.73362801 0.55606376 1 + C C5 1 0.73164884 0.91693050 0.77169045 1 + C C6 1 0.75944086 0.60296521 0.45293439 1 + C C7 1 0.09211699 0.61857581 0.08427874 1 + C C8 1 0.29826483 0.91574778 0.90625850 1 + C C9 1 0.14547593 0.10704318 0.21484462 1 +",-154.251117 +1972,C-136214-3679-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.26665000 +_cell_length_b 3.27920000 +_cell_length_c 4.23793000 +_cell_angle_alpha 123.96073000 +_cell_angle_beta 95.21756000 +_cell_angle_gamma 99.17045000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.26276510 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.65550025 0.58125999 0.46172212 1 + C C1 1 0.29370560 0.22020185 0.46200598 1 + C C2 1 0.71134803 0.46648979 1.08029668 1 + C C3 1 0.02731983 0.78419990 1.08061394 1 + C C4 1 0.08230640 0.67016515 0.69918660 1 + C C5 1 0.44336068 1.03102922 0.69888008 1 +",-154.204218 +9776,C-34629-5612-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.58530000 +_cell_length_b 3.40063000 +_cell_length_c 4.68668000 +_cell_angle_alpha 45.61167000 +_cell_angle_beta 104.54480000 +_cell_angle_gamma 89.08218000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.56978788 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68136705 0.36877632 0.12809417 1 + C C1 1 0.96714891 1.23057869 0.45476424 1 + C C2 1 0.96667912 0.22410933 0.75203705 1 + C C3 1 0.68106967 0.37054973 0.79319025 1 + C C4 1 0.28557564 0.24667528 0.43044081 1 + C C5 1 0.49076700 -0.03396612 0.86543301 1 + C C6 1 0.28566558 0.89237881 0.09431692 1 + C C7 1 0.46753732 0.97837236 0.35328764 1 +",-154.20025 +2050,C-157703-910-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45247000 +_cell_length_b 4.54525000 +_cell_length_c 6.08521000 +_cell_angle_alpha 50.01777000 +_cell_angle_beta 101.62091000 +_cell_angle_gamma 74.36525000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.12325154 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.14375174 0.73912430 1.00260832 1 + C C1 1 0.36372958 0.66229379 0.94098937 1 + C C2 1 0.82168100 0.93158041 0.12944384 1 + C C3 1 0.39288196 0.47178881 0.81268729 1 + C C4 1 0.73259816 0.60340309 0.62379516 1 + C C5 1 0.48138584 0.80048070 0.31822442 1 +",-154.25071383333332 +1948,C-176687-5509-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43237000 +_cell_length_b 3.20338000 +_cell_length_c 6.41675000 +_cell_angle_alpha 70.76935000 +_cell_angle_beta 79.14274000 +_cell_angle_gamma 67.11063000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.38644286 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29133465 0.31062285 0.42267130 1 + C C1 1 0.62431677 0.31139477 0.75607575 1 + C C2 1 0.06574907 0.31704731 0.86630845 1 + C C3 1 0.39902256 0.31668404 0.19994912 1 + C C4 1 0.73396206 0.31286214 0.53392135 1 + C C5 1 0.95626079 0.31501250 0.08848284 1 +",-154.462066 +6048,C-152599-7664-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47625000 +_cell_length_b 4.25647000 +_cell_length_c 5.94183000 +_cell_angle_alpha 110.94408000 +_cell_angle_beta 102.04096000 +_cell_angle_gamma 89.98852000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.01280603 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39045788 -0.01252713 0.70989677 1 + C C1 1 0.87159454 0.46809371 0.66919898 1 + C C2 1 0.83582916 0.77512228 0.59846505 1 + C C3 1 0.53368434 0.13099803 0.99467502 1 + C C4 1 0.01422822 0.60923208 0.95415067 1 + C C5 1 0.33060670 0.25363407 0.58784179 1 + C C6 1 0.70407245 0.77522652 0.33215198 1 + C C7 1 0.07379956 0.99697305 0.07542261 1 + C C8 1 0.56937221 0.50872033 0.06604909 1 + C C9 1 0.20342545 -0.00962404 0.33176244 1 +",-154.391623 +8177,C-79942-3138-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44599000 +_cell_length_b 7.66318000 +_cell_length_c 6.88077000 +_cell_angle_alpha 62.51525000 +_cell_angle_beta 83.43661000 +_cell_angle_gamma 78.08956000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 111.92659710 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.46157829 0.09963669 0.68792345 1 + C C1 1 0.53091778 -0.04856785 0.27450192 1 + C C2 1 0.68144349 0.57866445 0.28898378 1 + C C3 1 0.19729748 0.47226609 0.41805717 1 + C C4 1 0.31563652 0.70445416 0.73441374 1 + C C5 1 -0.00920675 0.01740096 0.31864597 1 + C C6 1 0.24073316 0.68325435 0.96068188 1 + C C7 1 0.50247234 0.32652704 -0.01110034 1 + C C8 1 0.98370221 0.03501113 0.79769937 1 + C C9 1 0.37962949 0.24401871 0.44948189 1 + C C10 1 1.09412645 0.85888424 0.01826415 1 + C C11 1 0.56504310 0.37544506 0.77373802 1 + C C12 1 -0.07180086 0.20715655 0.34168536 1 + C C13 1 0.58915701 0.81931979 0.16514742 1 + C C14 1 0.87836266 0.66333304 0.66248551 1 + C C15 1 0.78072812 0.56478055 0.07477555 1 + C C16 1 0.94370636 0.35155046 0.09563898 1 + C C17 1 1.05802045 0.46461777 0.64237358 1 +",-154.09478222222222 +4333,C-28228-7733-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45377000 +_cell_length_b 5.78112000 +_cell_length_c 5.36585000 +_cell_angle_alpha 144.67845000 +_cell_angle_beta 89.99847000 +_cell_angle_gamma 102.21785000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.95491509 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.88969059 0.27413203 0.92903768 1 + C C1 1 0.72794506 -0.04861959 0.41544133 1 + C C2 1 1.28581042 1.06399774 0.84984677 1 + C C3 1 0.26221216 1.01207690 0.07378713 1 + C C4 1 0.75951875 0.00681726 0.19455574 1 + C C5 1 0.12295692 0.74043546 0.33466755 1 +",-154.11818633333334 +313,C-9601-1359-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43217000 +_cell_length_b 3.85891000 +_cell_length_c 6.86254000 +_cell_angle_alpha 73.94891000 +_cell_angle_beta 111.03015000 +_cell_angle_gamma 89.82835000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.39836358 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42343851 0.55240746 0.69916689 1 + C C1 1 0.17167252 0.80515200 0.94788449 1 + C C2 1 0.50405286 0.13904320 0.28082856 1 + C C3 1 0.75323900 -0.10960618 1.03019906 1 + C C4 1 0.92160798 0.05552927 0.19771268 1 + C C5 1 0.67359191 0.30226798 0.44923663 1 + C C6 1 0.25561592 0.38665557 0.53196341 1 + C C7 1 1.00481200 0.63811551 0.78131169 1 +",-154.46115 +7980,C-47623-476-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.41992000 +_cell_length_b 3.41810000 +_cell_length_c 7.22960000 +_cell_angle_alpha 109.90328000 +_cell_angle_beta 109.92664000 +_cell_angle_gamma 87.86798000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 74.40828056 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.00780118 0.69570254 0.22851979 1 + C C1 1 0.59251361 0.57733981 0.88844771 1 + C C2 1 0.66219071 0.31424770 0.41805034 1 + C C3 1 0.44659983 0.91069213 0.01401272 1 + C C4 1 0.02075810 0.00532744 0.68382660 1 + C C5 1 0.92500040 0.42943155 1.01367450 1 + C C6 1 0.71175465 -0.00942365 0.22857181 1 + C C7 1 0.59002218 0.07196580 0.55248962 1 + C C8 1 0.33815554 0.32222882 0.67712768 1 + C C9 1 0.10542546 0.08963759 -0.08585156 1 + C C10 1 0.33024839 0.64624408 0.41806736 1 + C C11 1 1.08706316 0.57484759 0.55244283 1 +",-154.2057825 +9146,C-176641-3686-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48143000 +_cell_length_b 3.68824000 +_cell_length_c 4.21608000 +_cell_angle_alpha 75.21372000 +_cell_angle_beta 90.05895000 +_cell_angle_gamma 109.64033000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98516700 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39795138 0.63597929 0.80411130 1 + C C1 1 0.59892446 1.03390630 0.87956097 1 + C C2 1 0.81941723 0.47868852 0.67337707 1 + C C3 1 0.07927295 -0.00522118 0.10180336 1 + C C4 1 0.85810219 0.54946445 0.30813359 1 + C C5 1 0.27991370 0.39317152 0.17705270 1 +",-154.308622 +6744,C-189703-1540-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48816000 +_cell_length_b 4.75902000 +_cell_length_c 7.40044000 +_cell_angle_alpha 60.20605000 +_cell_angle_beta 59.67508000 +_cell_angle_gamma 58.45834000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.15333638 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73043137 0.40184057 0.78969599 1 + C C1 1 0.48608569 -0.00651284 0.22516219 1 + C C2 1 0.11135198 1.02238668 0.78945247 1 + C C3 1 0.59689197 0.85196248 0.91268198 1 + C C4 1 0.36385799 0.15544536 0.53290195 1 + C C5 1 -0.00245907 0.44940839 0.91308148 1 + C C6 1 1.11828116 0.06087579 0.09230857 1 + C C7 1 0.09217334 0.06683283 0.43974849 1 + C C8 1 0.45333060 0.70532900 0.43951944 1 + C C9 1 -0.00565893 0.52391635 0.53297685 1 +",-154.14752800000002 +8607,C-142851-2202-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46623000 +_cell_length_b 6.03250000 +_cell_length_c 10.28700000 +_cell_angle_alpha 85.53458000 +_cell_angle_beta 80.60905000 +_cell_angle_gamma 86.88606000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C22 +_cell_volume 150.40090549 +_cell_formula_units_Z 22 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44341983 0.64808208 0.74781386 1 + C C1 1 -0.03527049 0.99250360 0.71024281 1 + C C2 1 0.58450144 0.95502290 0.42809870 1 + C C3 1 0.50605775 0.61390473 -0.01087949 1 + C C4 1 0.74937302 0.55434120 0.19849466 1 + C C5 1 0.45773877 0.88599112 0.73514750 1 + C C6 1 0.66541680 0.08192112 0.30545623 1 + C C7 1 0.38356533 0.51059098 0.87090703 1 + C C8 1 0.49244475 0.56035234 0.61259775 1 + C C9 1 0.86306518 0.41463033 0.92705950 1 + C C10 1 1.03705893 0.63458709 0.53580649 1 + C C11 1 1.29854172 0.51710902 0.12758332 1 + C C12 1 0.97212807 -0.02518723 -0.00348630 1 + C C13 1 0.86847192 0.21734851 0.02911901 1 + C C14 1 0.13003303 0.55608414 0.40078693 1 + C C15 1 1.20796614 0.12958835 0.24240484 1 + C C16 1 -0.51525662 0.31914045 0.63502481 1 + C C17 1 0.67569249 0.54853563 0.33300249 1 + C C18 1 0.51200143 0.86178147 0.98977153 1 + C C19 1 0.05936848 0.86598501 0.47488309 1 + C C20 1 0.30438442 0.25393316 0.11248823 1 + C C21 1 -0.02224578 0.21565249 0.65975412 1 +",-154.07384363636365 +6012,C-34606-3915-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.28370000 +_cell_length_b 3.36682000 +_cell_length_c 7.02651000 +_cell_angle_alpha 111.54309000 +_cell_angle_beta 81.89366000 +_cell_angle_gamma 94.24714000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 71.51279029 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.04450009 0.58327524 0.33673395 1 + C C1 1 0.17602554 -0.07696271 -0.12147779 1 + C C2 1 0.39463224 0.74082348 0.65835573 1 + C C3 1 0.84537441 0.23802798 0.88064521 1 + C C4 1 0.74615619 0.27541139 0.34176614 1 + C C5 1 0.75515631 0.07666507 0.66027855 1 + C C6 1 0.15511611 0.91323702 0.53244188 1 + C C7 1 0.47659900 0.18342575 0.01680152 1 + C C8 1 0.50940315 0.27901224 0.54497549 1 + C C9 1 0.61654526 0.94892217 0.14480987 1 + C C10 1 -0.01961733 0.67439844 0.00353246 1 + C C11 1 0.27591193 0.60741932 0.14218458 1 +",-154.2107875 +9969,C-141065-1801-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48754000 +_cell_length_b 2.48750000 +_cell_length_c 6.57846000 +_cell_angle_alpha 79.04839000 +_cell_angle_beta 112.28340000 +_cell_angle_gamma 120.04927000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.60348068 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58136931 0.66489181 0.57355222 1 + C C1 1 -0.08563683 -0.00158156 0.23983938 1 + C C2 1 0.24774558 0.33187851 0.90664545 1 + C C3 1 -0.00214206 0.33161598 0.65657887 1 + C C4 1 0.66423421 0.99860268 0.98967210 1 + C C5 1 0.33124035 0.66507605 0.32338494 1 +",-154.53806083333333 +4488,C-130542-9068-49,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.89313000 +_cell_length_b 3.63566000 +_cell_length_c 4.81596000 +_cell_angle_alpha 112.12850000 +_cell_angle_beta 96.62734000 +_cell_angle_gamma 106.46941000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.56932659 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44532598 0.98239008 0.31911680 1 + C C1 1 0.45631957 0.64040509 0.62949211 1 + C C2 1 0.45244290 0.04591504 0.82030988 1 + C C3 1 0.44930043 0.19705017 0.12920899 1 + C C4 1 0.45613044 0.26021162 0.63026053 1 + C C5 1 0.44542299 0.60243330 0.31985408 1 +",-154.111122 +5082,C-189734-3200-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43095000 +_cell_length_b 3.10923000 +_cell_length_c 7.49207000 +_cell_angle_alpha 116.57868000 +_cell_angle_beta 113.20017000 +_cell_angle_gamma 96.56096000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.54399242 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30604757 0.85118574 -0.00548306 1 + C C1 1 0.63891935 -0.03753463 0.54962847 1 + C C2 1 0.30609085 0.18461134 0.66119843 1 + C C3 1 0.63897607 0.29566790 0.21629288 1 + C C4 1 0.30619789 0.51773992 0.32790303 1 + C C5 1 0.63885628 0.62919203 0.88292555 1 +",-154.45767433333333 +10028,C-80168-1847-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47598000 +_cell_length_b 4.86189000 +_cell_length_c 4.79374000 +_cell_angle_alpha 67.90231000 +_cell_angle_beta 89.99132000 +_cell_angle_gamma 59.38587000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.66973855 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87932411 -0.11055922 1.00430252 1 + C C1 1 0.50965378 0.25882307 0.00425566 1 + C C2 1 0.43264239 0.83656355 0.84942957 1 + C C3 1 0.17676941 0.59222294 0.33774727 1 + C C4 1 0.54577492 0.22291992 0.33786659 1 + C C5 1 0.25359216 1.01530516 0.49234294 1 + C C6 1 0.62341373 0.64529975 0.49222668 1 + C C7 1 0.80152400 0.46655244 0.84933166 1 +",-154.40593625 +7206,C-56508-2-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43200000 +_cell_length_b 6.41451000 +_cell_length_c 5.79351000 +_cell_angle_alpha 102.71160000 +_cell_angle_beta 90.42693000 +_cell_angle_gamma 79.10496000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 86.51992267 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76704172 0.12415909 0.14347529 1 + C C1 1 1.20002051 0.13042370 0.64463120 1 + C C2 1 0.54373281 0.56922642 1.14325664 1 + C C3 1 0.10017004 0.45758240 0.14380252 1 + C C4 1 0.64393483 0.24102440 0.64276820 1 + C C5 1 0.86686473 0.79698944 0.64456845 1 + C C6 1 -0.02260827 0.57477693 0.64307901 1 + C C7 1 0.53398433 0.46318850 0.64406515 1 + C C8 1 0.87750185 -0.09791475 0.14281588 1 + C C9 1 0.31044190 0.90822211 0.64333482 1 + C C10 1 0.43341523 0.79144634 0.14457567 1 + C C11 1 0.21078431 0.23535212 1.14215328 1 +",-154.45631749999998 +9923,C-50241-8788-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48561000 +_cell_length_b 4.01050000 +_cell_length_c 10.35493000 +_cell_angle_alpha 95.48624000 +_cell_angle_beta 83.11626000 +_cell_angle_gamma 89.99106000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 102.00294012 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55727454 1.01908695 0.54284770 1 + C C1 1 0.41392909 0.88143792 0.83046849 1 + C C2 1 0.32075593 0.44769069 0.01799133 1 + C C3 1 0.74767970 0.82607849 0.16994209 1 + C C4 1 0.46344200 0.58553636 0.72995841 1 + C C5 1 0.96366445 0.35903428 0.72940797 1 + C C6 1 0.13468103 0.63993573 0.39070518 1 + C C7 1 0.81411995 0.93201410 1.03202771 1 + C C8 1 0.53372398 0.68835546 0.59160667 1 + C C9 1 0.24956604 0.58816776 0.16602572 1 + C C10 1 0.34642417 0.77758137 0.96874013 1 + C C11 1 0.06437833 0.53356099 0.52847628 1 + C C12 1 0.03838178 0.20721020 0.58122736 1 + C C13 1 0.69337798 0.11655062 0.28246443 1 + C C14 1 0.63284364 0.87778777 0.39466309 1 + C C15 1 0.84048749 0.26010904 -0.02034172 1 + C C16 1 -0.08660176 0.10989872 0.83140043 1 + C C17 1 0.19533066 0.35113755 0.27830345 1 +",-154.3431838888889 +3040,C-92156-5607-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47804000 +_cell_length_b 4.12622000 +_cell_length_c 7.06679000 +_cell_angle_alpha 114.24738000 +_cell_angle_beta 110.49648000 +_cell_angle_gamma 90.00726000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.82960336 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.61929503 0.58140933 0.22994395 1 + C C1 1 0.85569732 0.61963291 0.96672368 1 + C C2 1 0.03964110 0.71798564 0.65276554 1 + C C3 1 0.34438366 0.39966060 0.95554369 1 + C C4 1 0.50696949 0.21724502 0.61912611 1 + C C5 1 0.11585883 0.79811581 0.22644859 1 + C C6 1 0.27349534 0.19073997 0.38404625 1 + C C7 1 0.78089939 0.41523709 0.39159547 1 + C C8 1 0.08874722 0.10204155 0.70112017 1 + C C9 1 0.63098930 0.62613537 0.74453154 1 +",-154.134084 +8481,C-176633-3584-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48147000 +_cell_length_b 3.69045000 +_cell_length_c 4.84429000 +_cell_angle_alpha 57.37352000 +_cell_angle_beta 75.11494000 +_cell_angle_gamma 70.32433000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.02184076 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87967356 1.04258560 0.40833528 1 + C C1 1 0.39901189 0.22546197 1.18662258 1 + C C2 1 0.20195289 0.69866202 0.11088288 1 + C C3 1 0.65679050 0.28188906 0.61473715 1 + C C4 1 1.07860308 0.56956401 0.48375350 1 + C C5 1 0.62347048 0.98624255 0.98005241 1 +",-154.31370666666666 +10104,C-96709-3568-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.58953000 +_cell_length_b 4.39767000 +_cell_length_c 4.69164000 +_cell_angle_alpha 121.69265000 +_cell_angle_beta 109.43054000 +_cell_angle_gamma 86.29746000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 58.86415942 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.86233447 1.03292244 0.21702682 1 + C C1 1 0.52274151 0.20536179 0.33305010 1 + C C2 1 0.30533026 0.49120224 0.84305577 1 + C C3 1 0.72161093 0.63828294 0.95680768 1 + C C4 1 1.11054859 0.12496249 1.04056459 1 + C C5 1 0.07976949 0.74710356 0.70701498 1 + C C6 1 0.08814954 0.47926544 1.06561052 1 + C C7 1 0.27416642 0.11342270 0.50937853 1 + C C8 1 0.29692538 -0.24080034 0.48445459 1 + C C9 1 0.66319821 0.60012064 0.59305462 1 +",-154.15427400000002 +6078,C-113048-91-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48755000 +_cell_length_b 4.06228000 +_cell_length_c 4.69332000 +_cell_angle_alpha 74.01791000 +_cell_angle_beta 90.01634000 +_cell_angle_gamma 90.01605000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.59343928 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42477673 0.23048981 0.16324555 1 + C C1 1 -0.07551918 0.66595450 0.74051014 1 + C C2 1 0.42548341 0.89737047 1.09413431 1 + C C3 1 0.42457192 0.23837238 0.51159669 1 + C C4 1 0.92474253 0.46416631 0.51612444 1 + C C5 1 0.42464365 0.88994546 0.74594566 1 + C C6 1 0.92475356 0.43147948 0.04886782 1 + C C7 1 -0.07430381 0.69608198 0.20823180 1 +",-154.36007875 +4159,C-136225-3934-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47419000 +_cell_length_b 4.23359000 +_cell_length_c 5.99446000 +_cell_angle_alpha 89.99984000 +_cell_angle_beta 114.36778000 +_cell_angle_gamma 89.99836000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.19659256 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.95505584 0.24840884 0.20914370 1 + C C1 1 0.43509774 0.75181002 0.18895917 1 + C C2 1 0.08627417 0.22829745 0.84284647 1 + C C3 1 0.58618340 0.44919913 0.84279932 1 + C C4 1 0.84946147 0.57982541 0.10300102 1 + C C5 1 0.32352791 0.57986619 0.58201980 1 + C C6 1 0.73661898 0.75169527 0.49509498 1 + C C7 1 0.82235269 0.09155691 0.58062266 1 + C C8 1 0.35089907 0.09164523 1.10455109 1 + C C9 1 1.21839444 0.24832155 0.47635480 1 +",-154.354793 +2657,C-189722-5605-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45467000 +_cell_length_b 5.67596000 +_cell_length_c 4.13211000 +_cell_angle_alpha 127.39462000 +_cell_angle_beta 90.04765000 +_cell_angle_gamma 102.34475000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.04322163 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.53526531 0.57745062 0.08107839 1 + C C1 1 0.10858665 0.72471768 0.17952742 1 + C C2 1 0.80512995 0.12517498 0.26421016 1 + C C3 1 0.36370775 0.23880801 0.86401295 1 + C C4 1 0.27539111 1.06283376 0.39412567 1 + C C5 1 0.83195703 0.17605657 0.99387001 1 +",-154.15692266666667 +4726,C-13909-5753-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53617000 +_cell_length_b 2.45571000 +_cell_length_c 6.44800000 +_cell_angle_alpha 89.43431000 +_cell_angle_beta 80.38593000 +_cell_angle_gamma 87.62124000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.56045257 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.09062213 0.46077363 0.48639596 1 + C C1 1 0.96733899 0.46054177 0.70794333 1 + C C2 1 0.90648406 -0.03973723 0.81501816 1 + C C3 1 0.25236112 0.96091369 0.14895775 1 + C C4 1 0.14765008 0.96115246 0.37990212 1 + C C5 1 0.79571893 0.96027418 0.04557488 1 +",-154.08890766666667 +6821,C-126143-7642-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51539000 +_cell_length_b 3.51380000 +_cell_length_c 3.32158000 +_cell_angle_alpha 90.00762000 +_cell_angle_beta 90.00501000 +_cell_angle_gamma 60.03887000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.54641994 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.93836210 0.93681017 1.06171312 1 + C C1 1 0.93831921 0.63297859 0.39580230 1 + C C2 1 0.47462260 0.16914265 0.89589888 1 + C C3 1 0.24271720 0.63268890 0.72789897 1 + C C4 1 0.17062102 0.16907447 0.22807647 1 + C C5 1 0.47478347 -0.13524697 0.56176767 1 +",-154.40810333333334 +4655,C-102915-7408-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48801000 +_cell_length_b 4.30468000 +_cell_length_c 4.30405000 +_cell_angle_alpha 80.41820000 +_cell_angle_beta 73.20470000 +_cell_angle_gamma 90.00066000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.45819691 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.12394329 0.76942239 0.37267809 1 + C C1 1 0.87411116 0.01946534 0.87269383 1 + C C2 1 1.06113749 1.08186838 0.49779224 1 + C C3 1 0.37403742 0.51945435 0.87269943 1 + C C4 1 0.31113892 0.83190882 0.99776689 1 + C C5 1 0.56096096 0.58186121 0.49778514 1 + C C6 1 0.81109473 0.33190233 0.99781268 1 + C C7 1 0.62407663 0.26942068 0.37271469 1 +",-154.54602375 +10140,C-40126-7915-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51659000 +_cell_length_b 3.31976000 +_cell_length_c 3.51798000 +_cell_angle_alpha 90.00038000 +_cell_angle_beta 59.94420000 +_cell_angle_gamma 89.99724000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.54740913 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.26448183 0.34594955 0.72332940 1 + C C1 1 0.72890536 0.84594860 0.18725447 1 + C C2 1 0.03294997 0.51353976 0.18716651 1 + C C3 1 -0.03927614 0.01348688 0.72344819 1 + C C4 1 0.26486001 0.67877435 0.41918551 1 + C C5 1 0.72893258 0.17882597 0.49109192 1 +",-154.4097745 +8497,C-142789-7601-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47988000 +_cell_length_b 2.47958000 +_cell_length_c 9.23517000 +_cell_angle_alpha 89.97438000 +_cell_angle_beta 66.24290000 +_cell_angle_gamma 59.95688000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.51695429 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.00682895 0.34902454 0.30579210 1 + C C1 1 0.16061046 0.26538584 0.55439149 1 + C C2 1 0.53229604 0.57934298 0.86903906 1 + C C3 1 0.37010127 0.16038007 0.11743606 1 + C C4 1 0.53488393 0.07797903 0.36842642 1 + C C5 1 1.16196632 0.76472415 0.05483559 1 + C C6 1 0.70245318 0.99413874 0.61709074 1 + C C7 1 0.32406874 0.18362674 0.80640204 1 +",-154.53717375 +4622,C-107748-2637-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44315000 +_cell_length_b 5.38552000 +_cell_length_c 8.20295000 +_cell_angle_alpha 56.23964000 +_cell_angle_beta 73.18071000 +_cell_angle_gamma 63.30140000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 80.04952413 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71718705 1.28350075 0.92950385 1 + C C1 1 0.90140275 0.59011341 0.43962210 1 + C C2 1 0.54510105 0.59598329 0.79185951 1 + C C3 1 0.40049563 0.26666763 0.26365806 1 + C C4 1 0.28785212 0.11542501 0.02750090 1 + C C5 1 0.19540002 0.25016277 0.48830824 1 + C C6 1 -0.23247528 1.08167593 0.58596447 1 + C C7 1 0.57808540 0.77535112 0.07618078 1 + C C8 1 0.07903727 0.09935457 0.25141286 1 + C C9 1 1.28486951 0.75187332 0.39484725 1 + C C10 1 -0.05717498 0.76856351 0.72223767 1 + C C11 1 0.19610596 0.61385680 0.11987190 1 +",-154.15718916666663 +8275,C-141055-6281-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44503000 +_cell_length_b 5.19907000 +_cell_length_c 5.46538000 +_cell_angle_alpha 114.56144000 +_cell_angle_beta 90.00323000 +_cell_angle_gamma 89.99633000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 63.18887030 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.99247601 0.86672497 0.57564570 1 + C C1 1 0.49259563 0.20108748 0.19691231 1 + C C2 1 0.49269036 0.51121809 0.30772068 1 + C C3 1 -0.00905999 0.17676071 0.68755968 1 + C C4 1 0.49264119 0.72250871 0.61910177 1 + C C5 1 0.99268483 0.65594737 0.26397268 1 + C C6 1 0.49220639 0.63175463 0.85329918 1 + C C7 1 0.99234895 0.05936191 0.14249030 1 + C C8 1 0.49041634 0.31787310 0.74012520 1 + C C9 1 -0.00759702 0.74493413 1.02894528 1 +",-154.194254 +5382,C-80178-6213-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.37650000 +_cell_length_b 3.50912000 +_cell_length_c 6.56709000 +_cell_angle_alpha 80.71537000 +_cell_angle_beta 97.65029000 +_cell_angle_gamma 93.37956000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 76.05167797 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64699261 0.53630711 0.11040043 1 + C C1 1 0.73747676 0.59245914 0.89031557 1 + C C2 1 0.00946141 0.66341499 0.22658845 1 + C C3 1 0.42708218 -0.27637141 0.54329571 1 + C C4 1 0.76294366 0.40449764 0.54950798 1 + C C5 1 1.08925788 -0.07663788 0.87381067 1 + C C6 1 0.98330000 0.33818633 0.77915973 1 + C C7 1 0.33712912 0.66856679 0.76340331 1 + C C8 1 -0.48997376 0.16224680 0.22160861 1 + C C9 1 0.31018377 0.85746192 0.10378578 1 + C C10 1 0.06643010 0.59487023 0.42701393 1 + C C11 1 0.56724727 0.09682676 0.43189303 1 +",-154.06614249999998 +7039,C-13655-7913-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.57741000 +_cell_length_b 4.24451000 +_cell_length_c 4.64805000 +_cell_angle_alpha 81.85263000 +_cell_angle_beta 101.49041000 +_cell_angle_gamma 104.40548000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 48.03508643 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.70570693 0.13974359 0.40173461 1 + C C1 1 0.99993345 0.10131897 -0.05758295 1 + C C2 1 0.40103058 0.62515544 0.15530681 1 + C C3 1 0.61552310 0.78145937 0.43127328 1 + C C4 1 0.90873536 0.74305324 0.97187887 1 + C C5 1 0.78855743 0.60467969 0.68545355 1 + C C6 1 0.21441607 0.25819633 0.21820973 1 + C C7 1 -0.17475453 0.27759536 0.68828199 1 +",-154.157245 +8976,C-13919-5282-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.40790000 +_cell_length_b 4.57565000 +_cell_length_c 6.87016000 +_cell_angle_alpha 103.12378000 +_cell_angle_beta 107.67782000 +_cell_angle_gamma 59.31594000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 87.43930021 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.66330882 0.53364097 0.80047228 1 + C C1 1 1.00692425 0.28816585 0.36171257 1 + C C2 1 0.39888472 0.02419449 0.07741118 1 + C C3 1 0.02359164 0.96680008 0.37634477 1 + C C4 1 1.02506039 -0.03952525 0.56942106 1 + C C5 1 0.60826409 0.42608524 0.98393503 1 + C C6 1 0.20770233 0.75654971 0.03504529 1 + C C7 1 1.02119368 0.37522843 0.17055929 1 + C C8 1 0.04965576 0.24549947 0.70250152 1 + C C9 1 0.85074759 0.79834305 0.84065896 1 + C C10 1 0.07301100 0.41969048 0.55530985 1 + C C11 1 0.13573559 0.69254405 0.67586804 1 + C C12 1 0.46508217 0.13519493 0.89275342 1 + C C13 1 0.95640146 0.76290070 0.18599564 1 +",-154.08300357142858 +3837,C-145331-9653-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.75391000 +_cell_length_b 3.74882000 +_cell_length_c 5.69782000 +_cell_angle_alpha 89.98679000 +_cell_angle_beta 89.56732000 +_cell_angle_gamma 89.90289000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 58.82203414 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02929662 0.95186544 -0.02567082 1 + C C1 1 0.02974773 0.57730581 0.51190721 1 + C C2 1 0.02947693 0.26346162 0.12120451 1 + C C3 1 0.02968130 0.95226174 0.51212466 1 + C C4 1 1.02946894 0.57719799 -0.02552828 1 + C C5 1 0.02940265 0.26367918 0.36397620 1 + C C6 1 1.02966647 0.08241870 0.74328162 1 + C C7 1 1.02960736 0.44670191 0.74323422 1 +",-154.07520125 +964,C-104312-1953-56,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49325000 +_cell_length_b 4.49805000 +_cell_length_c 9.73766000 +_cell_angle_alpha 83.62861000 +_cell_angle_beta 82.64105000 +_cell_angle_gamma 90.00413000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 107.62578074 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44459928 -0.27816161 0.27141192 1 + C C1 1 0.90089917 0.65298736 0.35675359 1 + C C2 1 0.67659006 1.13932653 0.80755948 1 + C C3 1 0.63262952 0.85089059 0.89405594 1 + C C4 1 0.29037604 0.75516464 0.58043313 1 + C C5 1 0.28916407 1.10178081 0.58331735 1 + C C6 1 0.83473310 0.77881583 0.49149687 1 + C C7 1 0.48901875 0.02713539 0.18014114 1 + C C8 1 0.44295027 0.28419746 0.27382866 1 + C C9 1 0.83379123 0.12469584 0.49360484 1 + C C10 1 0.22119781 0.57023709 0.71671408 1 + C C11 1 0.08338570 0.36564281 -0.00646817 1 + C C12 1 1.03479223 0.05630845 0.09030411 1 + C C13 1 -0.37396676 0.36264784 0.90826423 1 + C C14 1 0.08769339 0.80958138 0.98513782 1 + C C15 1 0.89955767 0.31454973 0.35865214 1 + C C16 1 0.21944647 0.22203559 0.71999695 1 + C C17 1 0.68019611 0.61829667 0.80091853 1 +",-154.09762555555554 +946,C-152597-8815-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47174000 +_cell_length_b 4.50196000 +_cell_length_c 7.27581000 +_cell_angle_alpha 88.75257000 +_cell_angle_beta 99.80891000 +_cell_angle_gamma 123.28450000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 66.43866383 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.04783004 0.52872647 0.57075559 1 + C C1 1 0.37153600 0.22758091 0.81821054 1 + C C2 1 0.38685832 0.15496739 -0.00430410 1 + C C3 1 0.41899498 0.90023087 0.56761325 1 + C C4 1 0.93160363 1.14507396 0.10549780 1 + C C5 1 0.41001447 0.99010112 0.37114888 1 + C C6 1 0.33060926 0.46694504 0.26083290 1 + C C7 1 -0.17932396 0.23435855 0.70383294 1 + C C8 1 0.72838984 0.86624382 0.25687628 1 + C C9 1 0.79861151 0.37798836 0.37339731 1 +",-154.07046 +1438,C-152587-3980-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.61151000 +_cell_length_b 4.64580000 +_cell_length_c 3.67770000 +_cell_angle_alpha 113.35732000 +_cell_angle_beta 89.91574000 +_cell_angle_gamma 105.21905000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 39.26065178 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.00001890 0.49138830 0.44061075 1 + C C1 1 0.28746497 0.04716022 0.53159587 1 + C C2 1 0.40333072 0.27933322 0.33516130 1 + C C3 1 0.11497351 0.72413008 0.86960552 1 + C C4 1 0.11558455 0.72444710 0.24494059 1 + C C5 1 0.28704684 0.04710509 0.90667727 1 +",-154.09579716666667 +5643,C-130544-211-40,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48201000 +_cell_length_b 4.39656000 +_cell_length_c 7.32381000 +_cell_angle_alpha 114.15580000 +_cell_angle_beta 89.99388000 +_cell_angle_gamma 124.38230000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.28010732 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.02080366 0.23453182 0.11795155 1 + C C1 1 0.14815765 0.86253972 0.50717226 1 + C C2 1 0.57827045 0.79261996 0.93612465 1 + C C3 1 0.83790624 0.55235506 0.93613152 1 + C C4 1 1.21009706 0.92378018 0.31260027 1 + C C5 1 -0.04033160 0.17335351 0.31268665 1 + C C6 1 0.32913107 0.54385752 0.68795809 1 + C C7 1 0.40880628 0.62322902 0.50712062 1 + C C8 1 0.58908201 0.30389217 0.68797591 1 + C C9 1 0.76048848 0.47423784 0.11797668 1 +",-154.299647 +1466,C-47646-615-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45083000 +_cell_length_b 5.42115000 +_cell_length_c 7.61552000 +_cell_angle_alpha 82.84700000 +_cell_angle_beta 95.18125000 +_cell_angle_gamma 89.69438000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 99.97044464 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.19461748 0.46520023 1.00304670 1 + C C1 1 0.26343105 0.42289734 0.72084211 1 + C C2 1 0.81743494 0.57268484 0.16616414 1 + C C3 1 0.40771894 -0.06740840 1.04410566 1 + C C4 1 -0.34094812 1.00505689 0.42634059 1 + C C5 1 0.33815082 0.97564165 0.86834546 1 + C C6 1 0.24446246 0.67784040 0.61210667 1 + C C7 1 0.94626154 -0.13681216 0.14403231 1 + C C8 1 0.28446375 0.44582399 0.91498977 1 + C C9 1 0.20993035 0.64104289 0.42042869 1 + C C10 1 0.71367294 0.50501320 0.35850271 1 + C C11 1 0.11971820 0.90678103 0.33768814 1 + C C12 1 0.80072225 1.01293860 0.76195235 1 + C C13 1 0.70475319 0.26110454 0.46817975 1 + C C14 1 0.74019593 0.83896657 0.61758239 1 + C C15 1 0.75653765 0.28247219 0.66433996 1 +",-154.082499375 +1629,C-150703-3455-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.49245000 +_cell_length_b 5.51996000 +_cell_length_c 7.57098000 +_cell_angle_alpha 95.26047000 +_cell_angle_beta 88.02566000 +_cell_angle_gamma 94.26276000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 103.39752054 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.67119723 0.20926421 0.42184720 1 + C C1 1 0.71601279 0.41278521 0.09329897 1 + C C2 1 0.15748645 0.81331829 0.07680551 1 + C C3 1 0.65517902 0.66366834 1.01528492 1 + C C4 1 0.77549458 0.46833466 0.49413426 1 + C C5 1 0.15771859 0.16933563 0.30912237 1 + C C6 1 1.06218823 1.02156090 0.64756860 1 + C C7 1 1.14843896 0.84820045 0.78770257 1 + C C8 1 0.21983427 0.39273407 0.21001797 1 + C C9 1 0.88276538 0.25821607 0.76072598 1 + C C10 1 0.64462760 0.68750778 0.81060915 1 + C C11 1 0.07268491 0.89685993 0.26735416 1 + C C12 1 0.75405097 0.18795086 0.94914234 1 + C C13 1 0.21418194 1.02207737 -0.04359098 1 + C C14 1 0.50911867 0.81864490 0.37060789 1 + C C15 1 0.57398692 0.00480939 0.53340749 1 + C C16 1 0.74296202 0.46213037 0.69351021 1 + C C17 1 0.32339827 0.56272547 0.39882799 1 +",-154.10672666666667 +1089,C-72724-7897-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48322000 +_cell_length_b 6.63667000 +_cell_length_c 5.70003000 +_cell_angle_alpha 59.64995000 +_cell_angle_beta 77.44123000 +_cell_angle_gamma 90.00912000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 78.44688837 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38209100 0.66483042 0.69883444 1 + C C1 1 0.97373375 0.72317681 0.51507952 1 + C C2 1 0.55761656 0.23917861 0.34719596 1 + C C3 1 0.57192307 0.49491726 0.31877047 1 + C C4 1 0.39579592 0.06498508 0.67204866 1 + C C5 1 0.12765746 0.20896950 0.20892887 1 + C C6 1 0.30338990 0.78542396 0.85580239 1 + C C7 1 0.85259726 0.33797246 0.76353210 1 + C C8 1 0.29216029 0.38474842 0.88326920 1 + C C9 1 0.11658777 0.95402008 0.23626194 1 + C C10 1 0.00105233 0.51644497 0.46189929 1 + C C11 1 0.68833537 0.93265118 0.09309701 1 + C C12 1 0.83731003 0.11143394 0.79169819 1 + C C13 1 0.71199429 0.72651361 0.03984275 1 +",-154.37573 +9311,C-157695-2388-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42888000 +_cell_length_b 4.86961000 +_cell_length_c 5.88397000 +_cell_angle_alpha 52.75849000 +_cell_angle_beta 89.96799000 +_cell_angle_gamma 60.13586000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.24622344 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56852853 0.50201044 0.79429566 1 + C C1 1 0.93670152 0.63399934 0.22846111 1 + C C2 1 0.64803114 0.92237694 0.87972532 1 + C C3 1 0.85740427 0.21361943 0.73433188 1 + C C4 1 0.56832983 0.50221157 0.38563179 1 + C C5 1 -0.06291339 0.63384909 0.81959385 1 +",-154.31101883333335 +7393,C-177244-4718-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48536000 +_cell_length_b 4.78093000 +_cell_length_c 4.68036000 +_cell_angle_alpha 92.25451000 +_cell_angle_beta 74.60031000 +_cell_angle_gamma 121.35379000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.45614742 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03673836 0.64138420 0.18675979 1 + C C1 1 0.78830662 0.17748707 0.75749948 1 + C C2 1 0.51295684 0.40341069 0.76002146 1 + C C3 1 0.99681579 0.11558362 0.21580579 1 + C C4 1 0.45054505 0.99692944 0.07106090 1 + C C5 1 -0.06459000 0.70953244 0.52731714 1 + C C6 1 0.66003602 -0.06442529 0.52940346 1 + C C7 1 0.40943103 0.47159773 0.10099878 1 +",-154.36625125 +7290,C-80148-5004-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48446000 +_cell_length_b 4.67759000 +_cell_length_c 4.08790000 +_cell_angle_alpha 83.29644000 +_cell_angle_beta 89.99697000 +_cell_angle_gamma 105.46714000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.44897092 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43760714 0.39000465 0.17725680 1 + C C1 1 0.72143301 0.96278122 0.93819597 1 + C C2 1 -0.21938053 0.07689359 0.58255420 1 + C C3 1 -0.06150380 0.39166982 0.40313353 1 + C C4 1 0.54938009 0.62061040 -0.12869337 1 + C C5 1 0.04840762 0.61804117 0.64521684 1 + C C6 1 1.20782436 0.93271340 0.46480879 1 + C C7 1 0.26555700 1.04878925 0.10903944 1 +",-154.36743125 +4615,C-177224-1603-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43224000 +_cell_length_b 4.20390000 +_cell_length_c 6.11490000 +_cell_angle_alpha 72.57863000 +_cell_angle_beta 76.22108000 +_cell_angle_gamma 89.79598000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.78430218 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.79100872 0.22083321 0.81338725 1 + C C1 1 0.40960274 0.64605955 0.31495826 1 + C C2 1 0.29101539 0.72084759 0.81338509 1 + C C3 1 0.90916241 0.47898571 0.31480906 1 + C C4 1 0.90959075 0.14601796 0.31495479 1 + C C5 1 0.40915855 0.97903027 0.31480227 1 + C C6 1 0.29057405 0.05378002 0.81329605 1 + C C7 1 0.79056218 0.55377458 0.81329553 1 +",-154.45941375 +310,C-176646-2657-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48294000 +_cell_length_b 3.84001000 +_cell_length_c 3.75075000 +_cell_angle_alpha 89.94344000 +_cell_angle_beta 89.98654000 +_cell_angle_gamma 89.97086000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.76155696 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64347650 0.69515070 0.68898314 1 + C C1 1 0.14355203 -0.00998708 0.18528987 1 + C C2 1 0.14345506 0.69547036 0.91741408 1 + C C3 1 1.14360183 0.40114095 0.18567248 1 + C C4 1 0.64352621 0.98978242 0.42073495 1 + C C5 1 0.64356747 0.40091456 0.42105769 1 +",-154.16278033333333 +8401,C-107764-2694-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.36085000 +_cell_length_b 4.18980000 +_cell_length_c 5.20521000 +_cell_angle_alpha 102.33314000 +_cell_angle_beta 118.39390000 +_cell_angle_gamma 104.23226000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.61372521 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.28590674 -0.00996315 0.47247024 1 + C C1 1 0.53010162 0.70638184 1.00118750 1 + C C2 1 0.07829639 0.54430422 0.70943331 1 + C C3 1 0.77253252 0.23207362 0.71546017 1 + C C4 1 -0.01913626 0.99461407 0.16187050 1 + C C5 1 0.97887799 0.67917172 0.47899684 1 + C C6 1 0.07713009 0.22950275 0.02703176 1 + C C7 1 0.52640921 0.51996902 0.18825327 1 +",-154.19538 +5324,C-189726-6424-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44389000 +_cell_length_b 4.13218000 +_cell_length_c 10.58338000 +_cell_angle_alpha 80.56818000 +_cell_angle_beta 90.00005000 +_cell_angle_gamma 89.99836000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 105.43241011 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87371891 0.80698066 -0.00836955 1 + C C1 1 0.87364224 0.36483994 0.14488466 1 + C C2 1 0.87359957 0.17941616 0.76232776 1 + C C3 1 0.87363116 0.47011896 0.39731776 1 + C C4 1 0.37363979 0.62893567 0.57536643 1 + C C5 1 0.37361180 0.32072534 -0.05415961 1 + C C6 1 0.37365876 0.70309404 0.70924358 1 + C C7 1 0.87365498 -0.11659005 0.72943568 1 + C C8 1 0.37368576 -0.03421078 -0.01341431 1 + C C9 1 0.37358361 0.34864252 0.79385559 1 + C C10 1 0.37365968 1.42095750 0.33817318 1 + C C11 1 -0.12637029 0.44891535 0.00223191 1 + C C12 1 0.37364985 0.36623642 0.20966121 1 + C C13 1 0.87363158 0.57903246 0.51731801 1 +",-154.24225857142855 +4974,C-130561-7361-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.34283000 +_cell_length_b 3.94475000 +_cell_length_c 4.13499000 +_cell_angle_alpha 73.19958000 +_cell_angle_beta 100.35837000 +_cell_angle_gamma 120.90860000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.75371137 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71746753 0.83876652 0.11761580 1 + C C1 1 0.68369226 0.10946978 0.81027369 1 + C C2 1 0.33732186 0.45613558 0.11836862 1 + C C3 1 0.27910325 0.89520314 0.61785402 1 + C C4 1 1.12243065 0.05243408 0.30997624 1 + C C5 1 0.06623135 0.49118170 0.80904823 1 +",-154.12947416666665 +7441,C-90827-1320-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44011000 +_cell_length_b 5.17131000 +_cell_length_c 7.37012000 +_cell_angle_alpha 74.78962000 +_cell_angle_beta 84.71408000 +_cell_angle_gamma 83.87123000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 89.03006584 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.86327702 0.50659360 0.58535906 1 + C C1 1 0.78113606 0.11070985 0.88931170 1 + C C2 1 0.78815152 0.90691466 0.77449948 1 + C C3 1 0.55458232 0.42123195 0.13136320 1 + C C4 1 0.24459813 0.28796103 0.87456598 1 + C C5 1 0.32832507 0.52446714 0.69222565 1 + C C6 1 0.10021988 0.38191476 0.05025243 1 + C C7 1 0.84833397 0.92995596 1.08573772 1 + C C8 1 0.30909365 0.79201557 0.74372011 1 + C C9 1 0.36147272 0.82220367 0.16036765 1 + C C10 1 0.43578346 0.54531313 0.29400490 1 + C C11 1 -0.08790110 0.50629248 0.40592512 1 +",-154.08948999999998 +5378,C-136208-4716-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47764000 +_cell_length_b 2.47882000 +_cell_length_c 6.77777000 +_cell_angle_alpha 89.97517000 +_cell_angle_beta 111.39159000 +_cell_angle_gamma 120.04985000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.68062713 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38004841 1.03352027 0.38309519 1 + C C1 1 1.04569687 0.86593628 0.13222412 1 + C C2 1 -0.17542379 -0.24390217 0.46709176 1 + C C3 1 0.26732976 0.47693023 1.04873289 1 + C C4 1 0.93729485 0.31268788 0.80145406 1 + C C5 1 0.15892775 0.92368183 0.71796283 1 +",-154.53558033333334 +326,C-150731-2921-62,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50155000 +_cell_length_b 8.16478000 +_cell_length_c 6.71764000 +_cell_angle_alpha 104.74968000 +_cell_angle_beta 72.83119000 +_cell_angle_gamma 115.50924000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C20 +_cell_volume 117.01198090 +_cell_formula_units_Z 20 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.54816939 0.21623144 0.08167534 1 + C C1 1 0.40170047 0.90549116 0.78724827 1 + C C2 1 0.33215255 0.21688384 0.79487415 1 + C C3 1 0.84631969 0.61624666 -0.05800804 1 + C C4 1 0.63949750 0.51927180 0.41008277 1 + C C5 1 0.14838100 0.82199903 0.99395846 1 + C C6 1 0.70424734 0.33835232 0.62263343 1 + C C7 1 0.58271344 0.03897765 0.30634322 1 + C C8 1 0.62935176 0.87115861 0.12833532 1 + C C9 1 0.45811936 0.50969443 0.08008105 1 + C C10 1 0.25771139 0.15606650 0.29941966 1 + C C11 1 0.12156983 0.87751715 0.43529249 1 + C C12 1 0.94680417 0.54793902 0.71911289 1 + C C13 1 0.30656575 0.57753948 0.30261481 1 + C C14 1 0.53935486 0.78395963 0.32480681 1 + C C15 1 0.23499787 0.31471020 0.02550265 1 + C C16 1 0.89516114 0.83780391 0.66089923 1 + C C17 1 0.62362727 0.62486118 0.62868946 1 + C C18 1 0.63763753 0.11054592 0.84243747 1 + C C19 1 0.31313926 0.32475257 0.47839286 1 +",-154.1212055 +4407,C-126163-8054-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46845000 +_cell_length_b 3.37684000 +_cell_length_c 5.22632000 +_cell_angle_alpha 90.72213000 +_cell_angle_beta 89.97404000 +_cell_angle_gamma 111.39596000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.55829917 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83415762 0.20445199 0.28888497 1 + C C1 1 0.87619078 0.28559902 0.01465045 1 + C C2 1 0.46484415 0.46276785 0.89011916 1 + C C3 1 0.68891504 -0.09259187 0.81288055 1 + C C4 1 0.27633193 0.08287609 0.68796570 1 + C C5 1 0.30926479 1.15488883 0.41300507 1 +",-154.15492883333334 +7151,C-189734-3200-20,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47098000 +_cell_length_b 3.35780000 +_cell_length_c 5.17931000 +_cell_angle_alpha 86.51627000 +_cell_angle_beta 89.72427000 +_cell_angle_gamma 68.87283000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.00368529 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.99995367 0.89511028 0.69889440 1 + C C1 1 0.04333261 0.80854092 0.42537734 1 + C C2 1 0.43394501 0.03225172 0.09516511 1 + C C3 1 0.84979677 0.20175146 0.21932205 1 + C C4 1 0.62748309 0.63954626 0.30112616 1 + C C5 1 0.47039515 0.95398156 0.82064175 1 +",-154.13529966666667 +9674,C-41298-1814-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.59263000 +_cell_length_b 4.35295000 +_cell_length_c 2.48988000 +_cell_angle_alpha 73.37590000 +_cell_angle_beta 69.68323000 +_cell_angle_gamma 84.29314000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98937407 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.73593363 0.34202737 0.38980606 1 + C C1 1 0.47587841 0.34180730 0.02069159 1 + C C2 1 0.47636316 -0.03416193 1.20781005 1 + C C3 1 0.10587588 0.76008063 0.49611777 1 + C C4 1 0.73628608 0.96604353 0.57763869 1 + C C5 1 0.10550753 0.54765870 0.10322863 1 +",-154.19430466666668 +8460,C-176644-8612-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.86039000 +_cell_length_b 4.20391000 +_cell_length_c 4.20487000 +_cell_angle_alpha 59.97710000 +_cell_angle_beta 89.30444000 +_cell_angle_gamma 94.37833000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.57654939 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.94022481 1.03187873 0.66031761 1 + C C1 1 -0.05992496 0.03185600 0.32691945 1 + C C2 1 -0.05989638 0.36514830 0.66033060 1 + C C3 1 -0.05981433 0.36519379 0.99370110 1 + C C4 1 0.94005572 0.69847328 0.32691310 1 + C C5 1 0.94032074 0.69856240 0.99354705 1 +",-154.38718566666668 +2717,C-13893-8599-10,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42635000 +_cell_length_b 4.22440000 +_cell_length_c 6.37489000 +_cell_angle_alpha 130.25441000 +_cell_angle_beta 112.35393000 +_cell_angle_gamma 89.94274000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.25852981 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44562129 0.29704266 0.16898134 1 + C C1 1 0.51147657 0.42857485 0.73474425 1 + C C2 1 0.85543895 0.29725102 0.57828966 1 + C C3 1 0.50594307 1.00870953 0.22935994 1 + C C4 1 -0.07925477 0.42851861 0.14389976 1 + C C5 1 0.86063210 0.71701943 0.08362175 1 +",-154.31109566666666 +9243,C-136255-5449-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43240000 +_cell_length_b 3.02514000 +_cell_length_c 6.40321000 +_cell_angle_alpha 78.68754000 +_cell_angle_beta 100.79399000 +_cell_angle_gamma 110.66875000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.86869945 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45959383 0.83437797 0.47596263 1 + C C1 1 0.23533385 0.83236564 0.03092389 1 + C C2 1 0.79302683 0.83515136 0.14233278 1 + C C3 1 1.12635932 0.83532754 0.80877214 1 + C C4 1 -0.09809914 -0.16840775 0.36455375 1 + C C5 1 0.56856837 0.83141607 0.69811438 1 +",-154.43318466666668 +2089,C-152558-909-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44609000 +_cell_length_b 3.35259000 +_cell_length_c 9.89633000 +_cell_angle_alpha 105.77384000 +_cell_angle_beta 75.68159000 +_cell_angle_gamma 111.57408000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 71.63816936 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76309105 0.09204436 0.77907883 1 + C C1 1 0.44568162 0.00505704 0.55243449 1 + C C2 1 0.33200136 1.08615964 0.70695380 1 + C C3 1 0.29579825 0.03297054 0.21472962 1 + C C4 1 0.17681751 0.10343788 0.36899349 1 + C C5 1 0.86836645 0.03245847 0.14272278 1 + C C6 1 0.71193505 0.31910314 0.44190289 1 + C C7 1 0.90795335 -0.21196959 0.48039495 1 + C C8 1 0.02729775 1.05183842 -0.00395425 1 + C C9 1 0.61056901 1.07671270 0.92591340 1 +",-154.241031 +1257,C-40104-915-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.80872000 +_cell_length_b 4.80943000 +_cell_length_c 7.32477000 +_cell_angle_alpha 131.13268000 +_cell_angle_beta 81.76194000 +_cell_angle_gamma 105.77401000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 71.63186951 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.33131049 -0.05298783 0.23751146 1 + C C1 1 0.33780642 0.43094266 0.72129951 1 + C C2 1 0.32941954 0.56429134 0.10108489 1 + C C3 1 0.32648865 0.45388244 0.23681105 1 + C C4 1 0.33113258 0.07449487 0.11125571 1 + C C5 1 0.33290710 0.78770369 0.47903692 1 + C C6 1 0.33221895 0.32003804 0.85713021 1 + C C7 1 0.33158626 0.80994530 0.84703596 1 + C C8 1 1.33290098 1.09722578 0.47920186 1 + C C9 1 0.33241284 0.93780331 0.72077322 1 +",-154.198809 +4567,C-40126-7915-11,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48082000 +_cell_length_b 4.83704000 +_cell_length_c 4.21844000 +_cell_angle_alpha 47.45262000 +_cell_angle_beta 89.93874000 +_cell_angle_gamma 75.07605000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.95384703 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68404449 0.87196517 0.49488897 1 + C C1 1 0.13702484 -0.03953515 0.91079039 1 + C C2 1 0.46006460 0.31805103 0.25540445 1 + C C3 1 0.71540991 0.80379596 0.19831006 1 + C C4 1 -0.05982768 0.35776666 0.43763309 1 + C C5 1 0.26223064 0.71539353 0.78232644 1 +",-154.30713216666666 +9259,C-80164-8806-15,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43957000 +_cell_length_b 4.14914000 +_cell_length_c 8.31861000 +_cell_angle_alpha 82.70678000 +_cell_angle_beta 98.49168000 +_cell_angle_gamma 90.00441000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 82.59014006 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87953887 0.11726155 -0.05024042 1 + C C1 1 0.53920824 -0.06710519 0.27310929 1 + C C2 1 0.36105430 0.62058179 0.91216575 1 + C C3 1 0.37264073 0.96570331 -0.06492194 1 + C C4 1 0.73356899 0.50149770 0.66371049 1 + C C5 1 1.27076222 0.57018052 0.73514552 1 + C C6 1 -0.00530869 0.46961848 0.18209491 1 + C C7 1 0.51546761 0.64030615 0.22216627 1 + C C8 1 0.05108021 0.11648227 0.29846545 1 + C C9 1 0.89966662 0.45121702 0.99130851 1 + C C10 1 0.13209025 0.22986869 0.46356805 1 + C C11 1 0.66413496 0.32042622 0.52723459 1 +",-154.2298525 +9441,C-172967-546-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.38080000 +_cell_length_b 2.46827000 +_cell_length_c 5.23201000 +_cell_angle_alpha 89.97504000 +_cell_angle_beta 89.62504000 +_cell_angle_gamma 111.49248000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.62278995 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.19096512 0.96462179 0.59795167 1 + C C1 1 0.93424450 0.33571567 0.19873030 1 + C C2 1 0.88653961 0.81170725 0.07419018 1 + C C3 1 0.01360794 0.37580955 0.47293795 1 + C C4 1 0.63641844 0.18929541 0.67432432 1 + C C5 1 0.81287368 0.77753414 0.79956299 1 +",-154.15370883333333 +3736,C-113050-8539-60,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48606000 +_cell_length_b 4.83466000 +_cell_length_c 6.67428000 +_cell_angle_alpha 80.17213000 +_cell_angle_beta 89.87202000 +_cell_angle_gamma 59.05795000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.44582019 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10319784 0.74069501 0.84451645 1 + C C1 1 0.52939798 0.31207520 0.54944531 1 + C C2 1 0.54896093 0.29207901 0.16749201 1 + C C3 1 0.10786494 0.23504157 0.86096254 1 + C C4 1 0.73447120 1.10851271 0.77518245 1 + C C5 1 0.75345980 0.59051324 0.77291182 1 + C C6 1 0.18318799 0.65908549 1.09972046 1 + C C7 1 0.75123284 0.09017988 0.39276189 1 + C C8 1 0.53125453 0.81036684 0.17029859 1 + C C9 1 0.80168262 0.53957295 0.54890151 1 + C C10 1 0.17663805 0.16545509 0.08135862 1 + C C11 1 0.47814208 0.86269411 0.39364964 1 +",-154.39686 +2394,C-41290-3170-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.67002000 +_cell_length_b 4.88744000 +_cell_length_c 4.88941000 +_cell_angle_alpha 59.60740000 +_cell_angle_beta 98.14250000 +_cell_angle_gamma 75.99929000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 69.65374208 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.89380483 0.36481184 0.70313951 1 + C C1 1 0.34549503 0.43092555 0.21757174 1 + C C2 1 0.36982136 0.92395904 0.72511290 1 + C C3 1 0.85579160 0.65232187 0.41718318 1 + C C4 1 0.43446600 0.89707351 0.24484571 1 + C C5 1 0.31362407 0.12121170 0.87615172 1 + C C6 1 0.50120988 0.38969289 0.74924272 1 + C C7 1 0.40874166 0.58570673 0.90519869 1 + C C8 1 0.37612747 0.09489637 0.39506729 1 + C C9 1 0.24889899 0.62817260 0.37237994 1 +",-154.14167600000002 +5602,C-9594-832-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48743000 +_cell_length_b 4.06129000 +_cell_length_c 4.69837000 +_cell_angle_alpha 73.99397000 +_cell_angle_beta 89.98827000 +_cell_angle_gamma 89.98288000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.62370913 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.87875292 0.31684818 0.03810248 1 + C C1 1 0.87880378 0.30856024 0.69062360 1 + C C2 1 0.37887639 0.08247273 0.68628303 1 + C C3 1 0.87895327 0.65708805 0.45550118 1 + C C4 1 0.37900706 0.85035190 0.99367332 1 + C C5 1 0.37886217 0.88146825 0.46100331 1 + C C6 1 0.87903441 0.64912947 1.10823158 1 + C C7 1 0.37882780 0.11557929 0.15264079 1 +",-154.3697825 +643,C-56493-1674-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46324000 +_cell_length_b 4.56765000 +_cell_length_c 8.29785000 +_cell_angle_alpha 100.73328000 +_cell_angle_beta 93.19142000 +_cell_angle_gamma 90.89605000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 91.55310276 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.17755608 -0.00912340 0.27021723 1 + C C1 1 0.62353160 1.06360857 0.03602646 1 + C C2 1 0.62416558 0.75894608 0.95918799 1 + C C3 1 0.65421955 0.48957158 0.25756448 1 + C C4 1 1.06651233 0.32990242 0.85579523 1 + C C5 1 1.12001860 0.60045568 0.99608575 1 + C C6 1 -0.01686809 0.41236620 0.69158824 1 + C C7 1 0.59967772 0.84662374 0.78842388 1 + C C8 1 0.18024175 -0.25700062 0.51297747 1 + C C9 1 0.68293464 0.55825156 0.44469101 1 + C C10 1 0.57440590 0.16262047 0.88012054 1 + C C11 1 0.65949156 0.14536287 0.20951324 1 + C C12 1 0.76450240 0.25584812 0.52191721 1 + C C13 1 0.14800295 0.62772015 0.19035752 1 + C C14 1 0.09883598 0.73149400 0.69271087 1 + C C15 1 0.23008055 0.05537149 0.46096777 1 +",-154.084536875 +9795,C-41276-8743-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.40103000 +_cell_length_b 4.17366000 +_cell_length_c 4.50241000 +_cell_angle_alpha 93.70870000 +_cell_angle_beta 113.25639000 +_cell_angle_gamma 104.49676000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 55.87927856 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.43132776 0.48613026 -0.01952530 1 + C C1 1 0.49462563 0.18734045 0.81990801 1 + C C2 1 1.03825225 0.92243644 0.76277276 1 + C C3 1 0.65890017 0.92485584 0.45137616 1 + C C4 1 0.61899109 0.27306577 0.52598781 1 + C C5 1 0.80189149 0.78936109 0.19566163 1 + C C6 1 0.20245365 0.65977655 0.39407423 1 + C C7 1 1.07858289 0.57449436 0.68818072 1 + C C8 1 0.89539613 0.05756945 1.01849882 1 + C C9 1 0.26556963 0.36096249 0.23339096 1 +",-154.288686 +5949,C-170894-4901-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46546000 +_cell_length_b 3.21216000 +_cell_length_c 7.38406000 +_cell_angle_alpha 97.98978000 +_cell_angle_beta 99.56346000 +_cell_angle_gamma 67.31266000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 53.02239566 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.13407185 0.92765208 0.29995033 1 + C C1 1 0.01731124 0.32600608 0.45997706 1 + C C2 1 -0.08616633 0.97484400 0.90928021 1 + C C3 1 0.25852377 0.99917195 0.61806803 1 + C C4 1 0.37813308 0.60139288 0.45804077 1 + C C5 1 0.47249726 -0.04327751 0.00889501 1 + C C6 1 0.80730909 0.00776766 0.72605585 1 + C C7 1 0.58320165 0.92021656 0.19196624 1 +",-154.26245375 +3061,C-157672-8945-44,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.89459000 +_cell_length_b 3.63752000 +_cell_length_c 4.81679000 +_cell_angle_alpha 112.13040000 +_cell_angle_beta 87.15495000 +_cell_angle_gamma 72.01667000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.88540103 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.07524156 0.07986766 0.95431970 1 + C C1 1 0.07390395 0.70010233 0.95517995 1 + C C2 1 1.06520758 0.73766083 0.26410722 1 + C C3 1 0.06758028 0.14310680 0.45519557 1 + C C4 1 0.06355199 0.35793558 0.26481231 1 + C C5 1 1.07160383 0.29464411 0.76407676 1 +",-154.13010116666666 +3413,C-136377-5342-56,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43136000 +_cell_length_b 6.01702000 +_cell_length_c 10.81960000 +_cell_angle_alpha 68.03739000 +_cell_angle_beta 71.62030000 +_cell_angle_gamma 100.57032000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 130.88846900 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.13974358 0.95787790 0.35198845 1 + C C1 1 0.69910604 0.73722274 0.24001232 1 + C C2 1 0.39931730 -0.07704139 0.83250947 1 + C C3 1 1.18233797 0.81290400 0.27639862 1 + C C4 1 0.62263419 0.03337812 0.38852638 1 + C C5 1 1.03333803 0.40466142 0.57287157 1 + C C6 1 0.73235354 0.58884022 0.16631932 1 + C C7 1 0.47269051 0.62504764 0.68503659 1 + C C8 1 0.80629382 0.29218160 1.01808615 1 + C C9 1 0.51628870 0.48029803 0.60929669 1 + C C10 1 0.58421413 0.18035640 0.46302412 1 + C C11 1 0.28882345 0.36736276 0.05481256 1 + C C12 1 -0.08360896 0.84737551 0.79614877 1 + C C13 1 -0.15112220 0.14718900 0.94249653 1 + C C14 1 0.24969991 0.51360019 0.12976408 1 + C C15 1 0.36591126 0.07165088 0.90602495 1 + C C16 1 0.95530947 0.70043711 0.72163457 1 + C C17 1 0.06730995 0.25607646 0.49929646 1 +",-154.4665238888889 +9004,C-90858-8157-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.62222000 +_cell_length_b 2.47140000 +_cell_length_c 7.68765000 +_cell_angle_alpha 89.99799000 +_cell_angle_beta 89.01078000 +_cell_angle_gamma 90.06781000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 49.81277475 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41106378 0.45618378 0.02181572 1 + C C1 1 0.37668840 0.95609578 0.74628581 1 + C C2 1 0.89735041 -0.04350228 0.24601058 1 + C C3 1 0.40756000 -0.04386233 0.91802340 1 + C C4 1 -0.09811723 0.45647630 0.14224509 1 + C C5 1 -0.11491050 0.45629110 0.52207738 1 + C C6 1 0.37427275 0.45616412 0.64253479 1 + C C7 1 0.89068629 -0.04362087 0.41822252 1 +",-154.18952125 +4073,C-72699-8017-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.24047000 +_cell_length_b 4.23840000 +_cell_length_c 4.52676000 +_cell_angle_alpha 100.71981000 +_cell_angle_beta 93.82415000 +_cell_angle_gamma 115.83184000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 70.93986851 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60024943 0.81489236 0.33909333 1 + C C1 1 0.64235441 0.73033722 0.01175701 1 + C C2 1 0.38886305 0.40495590 -0.14684890 1 + C C3 1 0.23734773 0.45923994 0.34661778 1 + C C4 1 0.93833278 0.84926799 0.54514168 1 + C C5 1 0.61720528 0.17842065 0.43581848 1 + C C6 1 0.92063811 0.48553324 0.44592291 1 + C C7 1 0.15037773 0.25976242 0.02946330 1 + C C8 1 0.89735618 0.93364652 0.87257453 1 + C C9 1 0.30094719 0.20502196 0.53623547 1 +",-154.091869 +5790,C-152563-2721-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46153000 +_cell_length_b 4.22075000 +_cell_length_c 5.56577000 +_cell_angle_alpha 98.93554000 +_cell_angle_beta 89.47222000 +_cell_angle_gamma 89.33056000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.11633701 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.05731322 0.15582153 -0.03275026 1 + C C1 1 0.34671453 0.78343940 0.20947900 1 + C C2 1 0.45649161 0.12859815 0.32735738 1 + C C3 1 0.17814225 0.62854171 0.71771644 1 + C C4 1 0.58673021 0.10580273 0.59294351 1 + C C5 1 0.69751418 0.73502881 0.58304301 1 + C C6 1 0.83514316 0.63187363 0.30612371 1 + C C7 1 0.94763738 0.28229060 0.23097546 1 + C C8 1 0.21391534 0.83124048 -0.04252105 1 + C C9 1 0.09299622 0.26451256 0.72580040 1 +",-154.07012600000002 +7089,C-80199-6032-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43277000 +_cell_length_b 4.20204000 +_cell_length_c 6.07210000 +_cell_angle_alpha 69.32351000 +_cell_angle_beta 81.09648000 +_cell_angle_gamma 89.99110000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.27489829 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45211903 0.59810746 0.63396118 1 + C C1 1 0.45219241 0.26543247 0.63399691 1 + C C2 1 1.20007133 0.69421791 0.13440417 1 + C C3 1 0.19998547 1.02693749 0.13439273 1 + C C4 1 0.95219675 0.76541236 0.63398503 1 + C C5 1 0.70006320 0.19424239 0.13441658 1 + C C6 1 0.69998981 0.52691738 0.13438085 1 + C C7 1 0.95211089 0.09813195 0.63397358 1 +",-154.4534175 +4637,C-113030-1519-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.43495000 +_cell_length_b 4.91519000 +_cell_length_c 4.17984000 +_cell_angle_alpha 43.47219000 +_cell_angle_beta 100.13482000 +_cell_angle_gamma 100.82151000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 47.60652497 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.07869197 0.57716069 0.52879926 1 + C C1 1 -0.01926670 0.48223232 0.24575655 1 + C C2 1 0.61045437 0.59020455 0.93635955 1 + C C3 1 0.41555903 -0.08606540 0.18009298 1 + C C4 1 1.08988305 0.11134080 0.41574123 1 + C C5 1 0.30641181 0.28493318 1.01014540 1 + C C6 1 0.31781927 0.81910791 -0.10304646 1 + C C7 1 0.78650421 0.80601965 0.48948998 1 +",-154.183725 +2138,C-53824-8786-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48077000 +_cell_length_b 4.21449000 +_cell_length_c 3.68942000 +_cell_angle_alpha 104.68488000 +_cell_angle_beta 70.37176000 +_cell_angle_gamma 90.02190000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99286386 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.29130827 0.45936666 0.20530927 1 + C C1 1 0.61191741 0.16170784 0.56610135 1 + C C2 1 0.09287324 0.38428029 0.60349203 1 + C C3 1 0.86978101 0.59054723 0.04853179 1 + C C4 1 0.41119891 1.08704528 0.96459506 1 + C C5 1 0.83300836 0.95579798 0.12143609 1 +",-154.307802 +9991,C-170908-5383-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.41147000 +_cell_length_b 3.60519000 +_cell_length_c 7.14054000 +_cell_angle_alpha 72.61974000 +_cell_angle_beta 70.27558000 +_cell_angle_gamma 70.02766000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 53.72816784 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.10355869 0.64541339 0.52154376 1 + C C1 1 0.04920774 1.00457237 0.19370386 1 + C C2 1 0.71668109 0.56056643 0.74482682 1 + C C3 1 0.13410513 0.51800699 0.84926707 1 + C C4 1 0.68383660 0.72455171 0.19756712 1 + C C5 1 0.57266201 0.48200109 0.42671577 1 + C C6 1 -0.03602111 0.41942512 0.07033290 1 + C C7 1 0.80149823 0.06696179 0.40566350 1 +",-154.06623125 +6124,C-56491-7685-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47619000 +_cell_length_b 4.79457000 +_cell_length_c 4.18444000 +_cell_angle_alpha 64.09083000 +_cell_angle_beta 89.96723000 +_cell_angle_gamma 89.98948000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.68545737 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.01028534 0.58521571 0.71533055 1 + C C1 1 0.98935542 0.91866337 0.04871184 1 + C C2 1 0.48985025 0.43041451 0.66239921 1 + C C3 1 0.98984410 0.58523788 0.08476518 1 + C C4 1 0.48954411 1.07322037 0.84102742 1 + C C5 1 0.48947690 0.07326145 0.47097248 1 + C C6 1 0.48993525 0.43041323 0.29237197 1 + C C7 1 0.98931391 0.91868758 0.41807864 1 +",-154.40485125 +5226,C-57113-4466-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48907000 +_cell_length_b 5.55971000 +_cell_length_c 4.97525000 +_cell_angle_alpha 132.15475000 +_cell_angle_beta 120.03617000 +_cell_angle_gamma 63.41094000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.51277944 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.96655842 0.52573755 0.71042721 1 + C C1 1 0.34187786 0.40073700 0.46053383 1 + C C2 1 -0.15831845 0.90102923 0.46054975 1 + C C3 1 0.46636212 0.02602978 0.71044313 1 + C C4 1 0.46646949 1.02584622 0.21021960 1 + C C5 1 0.84186062 0.90077803 0.96032915 1 + C C6 1 0.34177049 0.40092057 0.96075735 1 + C C7 1 0.96637936 0.52598876 0.21064780 1 +",-154.54941125 +6361,C-57131-7379-55,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43099000 +_cell_length_b 4.20567000 +_cell_length_c 6.14308000 +_cell_angle_alpha 66.35996000 +_cell_angle_beta 94.64014000 +_cell_angle_gamma 90.12833000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.31599124 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71436187 0.48588350 0.50678016 1 + C C1 1 0.71649198 0.51777393 1.00739541 1 + C C2 1 0.21436187 -0.01411650 0.50678016 1 + C C3 1 0.21649198 1.01777393 0.00739541 1 + C C4 1 0.21676186 0.34980957 0.00867442 1 + C C5 1 0.71463176 0.81791915 0.50805917 1 + C C6 1 0.21463176 0.31791915 0.50805917 1 + C C7 1 0.71676186 -0.15019043 0.00867442 1 +",-154.45393875 +8678,C-145333-1039-12,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48590000 +_cell_length_b 4.14667000 +_cell_length_c 6.67655000 +_cell_angle_alpha 101.37294000 +_cell_angle_beta 89.99586000 +_cell_angle_gamma 89.99391000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.47187357 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.12052562 0.69777980 0.88381161 1 + C C1 1 0.62048635 0.24827812 1.04009824 1 + C C2 1 0.62055856 0.47085671 0.88323206 1 + C C3 1 1.12060649 0.74876211 0.65923329 1 + C C4 1 0.12054474 0.97027403 0.26279296 1 + C C5 1 1.12048919 0.02142447 0.03931114 1 + C C6 1 0.62049065 0.45150332 0.26541092 1 + C C7 1 0.12062311 0.39373641 0.57168946 1 + C C8 1 0.62058693 0.81898056 0.33304837 1 + C C9 1 0.62063594 0.26746546 0.65704736 1 + C C10 1 0.12050740 0.32500255 0.35145696 1 + C C11 1 0.62059943 -0.10048153 0.58739843 1 +",-154.4006125 +4979,C-34609-1384-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.60452000 +_cell_length_b 6.63591000 +_cell_length_c 7.09262000 +_cell_angle_alpha 95.96116000 +_cell_angle_beta 116.73003000 +_cell_angle_gamma 107.17334000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 100.49972241 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51882042 0.54558605 0.83228591 1 + C C1 1 0.07941422 0.35097549 0.67591246 1 + C C2 1 0.11446167 0.17066685 -0.02340186 1 + C C3 1 0.59205167 0.75234592 0.79562393 1 + C C4 1 0.52041932 0.64287325 0.42629754 1 + C C5 1 0.84078696 0.30343746 0.08759250 1 + C C6 1 -0.11400712 0.16873960 0.74399487 1 + C C7 1 0.87807966 0.51692294 1.03706141 1 + C C8 1 0.95948572 -0.06537293 -0.02191840 1 + C C9 1 0.49048705 0.05422360 0.37978514 1 + C C10 1 0.23355184 0.69312186 0.21267684 1 + C C11 1 1.22824335 0.89772554 0.18441001 1 + C C12 1 0.52283596 -0.01322743 0.56257164 1 + C C13 1 0.22628315 0.38314103 0.34745012 1 + C C14 1 0.28131109 0.75488796 0.56023277 1 + C C15 1 0.76474275 0.29714170 0.43304223 1 +",-154.147190625 +349,C-40122-8937-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48887000 +_cell_length_b 3.60243000 +_cell_length_c 8.12747000 +_cell_angle_alpha 102.97306000 +_cell_angle_beta 107.86599000 +_cell_angle_gamma 110.21675000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 60.46341112 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.52672918 0.77938639 0.48988306 1 + C C1 1 0.53296323 -0.03269333 0.90462957 1 + C C2 1 0.55739687 0.18131890 0.32128638 1 + C C3 1 0.79950615 0.23919554 0.53343912 1 + C C4 1 0.81548312 0.71648045 0.81284948 1 + C C5 1 -0.18036452 0.45212758 0.95054966 1 + C C6 1 0.85195333 -0.08114624 0.24682408 1 + C C7 1 0.83181303 0.64081794 0.36478257 1 + C C8 1 0.53666431 0.70233932 0.04189324 1 + C C9 1 0.50501950 0.50147015 0.60805505 1 +",-154.20435600000002 +9013,C-72714-6010-16,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.83534000 +_cell_length_b 3.51759000 +_cell_length_c 3.51716000 +_cell_angle_alpha 59.99031000 +_cell_angle_beta 43.31372000 +_cell_angle_gamma 68.65695000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.53628394 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.11927355 0.17329297 -0.17507048 1 + C C1 1 0.78576662 0.17324315 -0.14590441 1 + C C2 1 0.95254670 0.40542697 0.22341949 1 + C C3 1 0.28573824 0.70916166 0.89042934 1 + C C4 1 0.61915708 0.70919903 0.25281891 1 + C C5 1 0.45245841 0.47708391 0.18768015 1 +",-154.40836616666667 +3018,C-13950-3719-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46512000 +_cell_length_b 3.39181000 +_cell_length_c 5.27344000 +_cell_angle_alpha 87.48178000 +_cell_angle_beta 90.00810000 +_cell_angle_gamma 68.67941000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.02891074 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.00043711 0.11520419 0.27742121 1 + C C1 1 1.37559708 0.36924872 0.87633224 1 + C C2 1 -0.14247574 0.40644891 0.75067108 1 + C C3 1 0.40764243 0.30078526 0.15199702 1 + C C4 1 0.81818065 0.47769806 0.47495170 1 + C C5 1 0.22472277 0.66365577 0.34991505 1 +",-154.16468016666667 +4554,C-92144-1112-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45744000 +_cell_length_b 3.40148000 +_cell_length_c 5.87772000 +_cell_angle_alpha 106.16842000 +_cell_angle_beta 114.69352000 +_cell_angle_gamma 68.95538000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.18057934 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.13427509 1.07208498 0.33883910 1 + C C1 1 1.27057023 -0.00470975 -0.06396505 1 + C C2 1 -0.09192443 0.33212619 0.74318130 1 + C C3 1 0.51677662 1.05508381 0.21220092 1 + C C4 1 0.38043374 0.13071240 0.61485031 1 + C C5 1 0.74228305 0.79398687 0.80780632 1 +",-154.14374883333332 +7555,C-184052-2353-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42622000 +_cell_length_b 4.22686000 +_cell_length_c 5.83703000 +_cell_angle_alpha 133.62582000 +_cell_angle_beta 89.99736000 +_cell_angle_gamma 90.02136000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.33064025 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.92845442 -0.01106815 0.29929972 1 + C C1 1 0.42833789 0.70129361 1.15519146 1 + C C2 1 0.42840687 0.41204989 0.21565235 1 + C C3 1 0.42868226 0.41207238 0.80569889 1 + C C4 1 0.92832780 0.27785528 0.23849426 1 + C C5 1 -0.07130814 0.27813998 0.64874741 1 +",-154.30509566666666 +9320,C-40138-885-24,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.56227000 +_cell_length_b 2.48023000 +_cell_length_c 5.71398000 +_cell_angle_alpha 102.49503000 +_cell_angle_beta 92.74866000 +_cell_angle_gamma 90.00575000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.40955171 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.93923446 0.53151843 0.97233645 1 + C C1 1 0.42175725 -0.12289363 0.66647675 1 + C C2 1 0.95458410 0.10929458 0.12691284 1 + C C3 1 0.42012254 0.45005968 0.81149272 1 + C C4 1 0.47234899 0.76267486 0.43272902 1 + C C5 1 0.47371506 0.19027389 0.28786053 1 +",-154.27852366666667 +2356,C-96669-7803-36,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48080000 +_cell_length_b 3.68904000 +_cell_length_c 4.83559000 +_cell_angle_alpha 68.53400000 +_cell_angle_beta 104.74718000 +_cell_angle_gamma 70.30311000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98296386 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.45939521 0.89472555 1.01853803 1 + C C1 1 0.14319067 0.95213042 0.44662561 1 + C C2 1 1.12729865 0.19131138 0.65353212 1 + C C3 1 0.44299869 0.13375664 0.22523027 1 + C C4 1 0.16856890 0.60703650 0.14939192 1 + C C5 1 0.41856429 0.47861802 0.52280624 1 +",-154.30963316666666 +8875,C-152583-4955-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.04771000 +_cell_length_b 4.21097000 +_cell_length_c 4.20890000 +_cell_angle_alpha 60.01597000 +_cell_angle_beta 63.34559000 +_cell_angle_gamma 76.89821000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 41.81463613 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.03117436 0.85439231 0.53040570 1 + C C1 1 0.02359301 0.85440489 0.19975150 1 + C C2 1 1.02359301 0.18773823 0.53308483 1 + C C3 1 1.02359301 0.52107156 0.86641816 1 + C C4 1 0.03117436 0.52105897 0.19707237 1 + C C5 1 0.03117436 0.18772564 0.86373904 1 +",-154.43337566666665 +6892,C-57152-1382-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48688000 +_cell_length_b 4.53325000 +_cell_length_c 6.31619000 +_cell_angle_alpha 86.49239000 +_cell_angle_beta 101.37043000 +_cell_angle_gamma 105.99978000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.10296783 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.01567467 0.61553017 0.36781977 1 + C C1 1 0.59837515 0.70964813 0.49827064 1 + C C2 1 -0.02643994 0.80671929 0.15949358 1 + C C3 1 1.10100163 0.24194613 0.97223392 1 + C C4 1 0.17968800 0.16445027 0.20685742 1 + C C5 1 1.19141817 0.53955325 0.85245081 1 + C C6 1 0.78708548 0.25831272 0.32797377 1 + C C7 1 0.79557919 0.06717744 0.53866242 1 + C C8 1 0.48011942 0.08232841 0.89408794 1 + C C9 1 1.39015810 0.78489093 1.01455445 1 + C C10 1 0.40233278 0.16047938 0.65961915 1 + C C11 1 0.60861741 0.51890467 0.70712624 1 +",-154.392005 +9148,C-184060-4400-33,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.27650000 +_cell_length_b 4.24134000 +_cell_length_c 3.63015000 +_cell_angle_alpha 89.91310000 +_cell_angle_beta 104.53783000 +_cell_angle_gamma 130.52561000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 36.21179241 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83607780 0.40185607 0.87955866 1 + C C1 1 0.04949690 0.03055341 0.26067008 1 + C C2 1 0.62443786 0.45697801 0.49821138 1 + C C3 1 1.04918479 0.66941368 0.26101297 1 + C C4 1 0.62469891 0.81823805 0.49794409 1 + C C5 1 -0.16233727 0.08574008 0.87916383 1 +",-154.19743833333334 +3907,C-126136-4977-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48252000 +_cell_length_b 3.68627000 +_cell_length_c 4.89611000 +_cell_angle_alpha 66.97699000 +_cell_angle_beta 120.52421000 +_cell_angle_gamma 109.64428000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98319840 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20443598 0.21468041 0.97402692 1 + C C1 1 0.95266198 0.45990617 0.60026823 1 + C C2 1 0.91315278 0.37141634 0.10468408 1 + C C3 1 0.22704352 0.85723421 0.67612736 1 + C C4 1 0.24331445 0.30265392 0.46969632 1 + C C5 1 0.92949920 0.81705256 0.89826139 1 +",-154.31007116666666 +8116,C-13906-5787-34,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.74580000 +_cell_length_b 4.15588000 +_cell_length_c 4.81178000 +_cell_angle_alpha 71.51240000 +_cell_angle_beta 91.18047000 +_cell_angle_gamma 59.75329000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.88210320 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35928992 0.10823665 0.69705116 1 + C C1 1 0.76512779 0.70332930 0.88917248 1 + C C2 1 0.41695193 1.05019050 0.19534588 1 + C C3 1 0.79929800 0.66835749 0.19522664 1 + C C4 1 0.20562974 0.26343260 0.38715889 1 + C C5 1 1.14742222 0.32157256 0.88877495 1 +",-154.1389335 +8519,C-53822-9555-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43028000 +_cell_length_b 2.43015000 +_cell_length_c 8.51128000 +_cell_angle_alpha 88.90137000 +_cell_angle_beta 81.86222000 +_cell_angle_gamma 59.99833000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.01540262 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.04388171 -0.03788144 0.78694714 1 + C C1 1 0.44499084 0.77641322 0.12036185 1 + C C2 1 -0.12574398 0.53782306 0.45419376 1 + C C3 1 0.11110241 0.44347677 0.12093189 1 + C C4 1 0.54077076 1.20437630 0.45429797 1 + C C5 1 0.71032125 0.62885719 0.78702019 1 +",-154.46787816666668 +2057,C-170356-2444-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42881000 +_cell_length_b 4.16728000 +_cell_length_c 7.96691000 +_cell_angle_alpha 63.53639000 +_cell_angle_beta 90.00330000 +_cell_angle_gamma 89.99040000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 72.18795233 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.76129172 0.50432344 0.10000077 1 + C C1 1 0.26007212 0.81680373 0.44429428 1 + C C2 1 -0.24003188 0.83462759 0.52645019 1 + C C3 1 1.25878211 0.21977837 0.78521186 1 + C C4 1 0.26108559 0.47587910 1.02057139 1 + C C5 1 0.75931970 0.76500284 0.72699144 1 + C C6 1 0.75877113 0.08411806 0.76240530 1 + C C7 1 0.76115919 0.62424475 0.24028086 1 + C C8 1 0.25944128 0.53881974 0.82064864 1 + C C9 1 0.26105295 0.70688929 0.30000256 1 +",-154.285714 +1196,C-170368-1522-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.73859000 +_cell_length_b 5.21052000 +_cell_length_c 4.43832000 +_cell_angle_alpha 70.79671000 +_cell_angle_beta 81.63038000 +_cell_angle_gamma 94.69694000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 101.39240112 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.20727458 0.50666169 0.99428066 1 + C C1 1 0.86406614 0.24715188 0.72936553 1 + C C2 1 -0.19001727 0.68686862 1.17592052 1 + C C3 1 0.55748068 0.26063026 0.74942789 1 + C C4 1 0.47495526 0.43220895 0.92498833 1 + C C5 1 0.72971977 0.52129942 0.00827995 1 + C C6 1 -0.03369482 0.41023236 0.89506281 1 + C C7 1 0.69069740 0.98340079 0.47512617 1 + C C8 1 0.30132454 0.82276132 0.30675472 1 + C C9 1 0.45519434 1.09763845 0.58404775 1 + C C10 1 1.21399932 0.99858764 0.48688255 1 + C C11 1 0.12025014 0.68226806 0.17522020 1 + C C12 1 0.61100285 0.81883256 0.30649897 1 + C C13 1 0.94544646 0.07086509 0.55925464 1 +",-154.14411285714286 +7141,C-96686-8751-39,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.72549000 +_cell_length_b 6.20005000 +_cell_length_c 5.13697000 +_cell_angle_alpha 133.76003000 +_cell_angle_beta 96.54215000 +_cell_angle_gamma 110.78926000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 67.82443462 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35949454 0.81953119 0.94317536 1 + C C1 1 0.21840151 0.95150532 0.20872599 1 + C C2 1 1.05004494 0.23360097 0.08226200 1 + C C3 1 0.21900876 0.24924261 0.37256644 1 + C C4 1 1.05000213 0.79817088 0.33089906 1 + C C5 1 0.52796379 -0.02761834 0.82117364 1 + C C6 1 0.52779875 0.53724735 1.06935529 1 + C C7 1 0.35997212 0.52228856 0.77907076 1 + C C8 1 0.28928230 0.63539257 0.32615246 1 + C C9 1 0.28911516 0.13550338 0.82583361 1 +",-154.08349800000002 +3781,C-102903-5111-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48037000 +_cell_length_b 2.48021000 +_cell_length_c 8.29889000 +_cell_angle_alpha 81.41233000 +_cell_angle_beta 89.98861000 +_cell_angle_gamma 59.97253000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.53984083 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.00827655 0.49942650 0.05218466 1 + C C1 1 0.11174875 0.28941027 0.36603987 1 + C C2 1 0.94533207 -0.37440245 -0.13684530 1 + C C3 1 0.75788941 0.99766998 0.30388356 1 + C C4 1 0.17512997 0.16486957 0.55241625 1 + C C5 1 0.69530248 0.12399663 0.11491769 1 + C C6 1 0.52876671 0.45697921 0.61425733 1 + C C7 1 0.59164927 0.33418218 0.80057515 1 +",-154.52882 +331,C-170348-4384-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47079000 +_cell_length_b 3.68310000 +_cell_length_c 7.58428000 +_cell_angle_alpha 90.64907000 +_cell_angle_beta 89.97566000 +_cell_angle_gamma 89.94931000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 69.01374977 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.37680747 0.12735200 0.80968176 1 + C C1 1 0.87683128 0.33999944 0.06315275 1 + C C2 1 0.37691921 0.83760388 0.95381856 1 + C C3 1 0.87673648 0.64184666 0.20984361 1 + C C4 1 0.37666607 0.59790861 0.31112271 1 + C C5 1 0.87672093 0.31795360 0.54782639 1 + C C6 1 0.87685525 0.15833642 0.70708537 1 + C C7 1 -0.12321339 0.93318544 0.06622558 1 + C C8 1 0.37672715 0.41693289 0.46452461 1 + C C9 1 0.37683006 0.43094947 0.95535135 1 +",-154.215798 +295,C-34633-9015-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42713000 +_cell_length_b 5.65113000 +_cell_length_c 10.17626000 +_cell_angle_alpha 57.74194000 +_cell_angle_beta 68.89946000 +_cell_angle_gamma 77.36492000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 110.05763265 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.31357260 0.88352748 0.79858567 1 + C C1 1 -0.15833254 0.68952816 0.84567834 1 + C C2 1 0.27911879 0.25820272 0.36409180 1 + C C3 1 0.48361174 0.72231469 0.40714413 1 + C C4 1 1.27375429 -0.08289600 0.15154709 1 + C C5 1 0.48615924 1.07142239 0.61927777 1 + C C6 1 1.07651218 1.14234724 0.53555942 1 + C C7 1 0.07488171 0.43092685 0.10885202 1 + C C8 1 0.88870582 0.65656717 0.49203475 1 + C C9 1 0.07040358 0.56289557 0.73621341 1 + C C10 1 -0.33507437 0.50222907 0.02514253 1 + C C11 1 0.47896723 0.99708684 -0.01447526 1 + C C12 1 -0.12340854 0.31347773 0.28044443 1 + C C13 1 0.68141427 0.57696446 0.65809964 1 + C C14 1 0.67913202 -0.14903910 0.23643035 1 + C C15 1 1.08935928 1.01067913 0.90753541 1 +",-154.28518625 +6784,C-130536-5861-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47924000 +_cell_length_b 2.56388000 +_cell_length_c 5.72986000 +_cell_angle_alpha 89.75559000 +_cell_angle_beta 77.55457000 +_cell_angle_gamma 89.98650000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.56552505 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47557730 0.01227046 0.28412653 1 + C C1 1 0.24688405 0.50825773 0.74421481 1 + C C2 1 0.89833904 1.01119888 0.43897580 1 + C C3 1 0.55623707 0.51295068 0.12335324 1 + C C4 1 1.12886427 0.51207002 -0.02078013 1 + C C5 1 0.81889646 0.50876773 0.59944305 1 +",-154.2883765 +8610,C-96713-4638-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48096000 +_cell_length_b 3.68915000 +_cell_length_c 4.21550000 +_cell_angle_alpha 104.75220000 +_cell_angle_beta 89.93297000 +_cell_angle_gamma 109.63837000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.98955529 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.30759869 0.26153943 0.67595397 1 + C C1 1 0.34722405 0.33345228 1.04114742 1 + C C2 1 -0.11359866 0.41885447 0.54513679 1 + C C3 1 0.76890919 0.17726693 0.17251420 1 + C C4 1 1.08601363 0.81668896 0.46961558 1 + C C5 1 0.56663091 0.77856202 0.24709174 1 +",-154.30784416666668 +5022,C-130507-2037-23,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48249000 +_cell_length_b 2.48259000 +_cell_length_c 10.49689000 +_cell_angle_alpha 76.30705000 +_cell_angle_beta 83.20194000 +_cell_angle_gamma 59.98600000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 54.42523190 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.02967549 0.69498173 0.21626325 1 + C C1 1 0.69598096 0.91090624 0.66756505 1 + C C2 1 1.02928191 0.29392530 0.61791302 1 + C C3 1 0.36354587 -0.02276441 0.26712014 1 + C C4 1 1.02895457 0.44381944 0.46878715 1 + C C5 1 0.36294921 0.82731056 0.41832009 1 + C C6 1 0.36180969 0.37951443 0.86601170 1 + C C7 1 0.02930632 0.84599564 0.06513836 1 + C C8 1 0.36296405 0.22918391 0.01488300 1 + C C9 1 0.69503484 0.76304337 0.81654263 1 +",-154.533257 +6378,C-184086-7799-30,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43060000 +_cell_length_b 3.29699000 +_cell_length_c 10.38260000 +_cell_angle_alpha 106.75139000 +_cell_angle_beta 98.06161000 +_cell_angle_gamma 66.09486000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 72.81133739 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.24004045 0.15783930 0.12501336 1 + C C1 1 0.69389866 0.42217323 0.25814639 1 + C C2 1 0.95289240 0.36670510 0.72401489 1 + C C3 1 1.08739774 0.83126950 0.45718133 1 + C C4 1 0.48568503 0.23257102 0.65695500 1 + C C5 1 0.88638237 -0.36726767 0.85702516 1 + C C6 1 0.29151559 1.02615096 0.05776638 1 + C C7 1 0.55235751 0.96760782 0.52396664 1 + C C8 1 0.35460972 -0.23443050 0.92425588 1 + C C9 1 0.15799962 0.55964273 0.32482227 1 +",-154.456566 +7040,C-96686-8751-54,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.36908000 +_cell_length_b 3.50760000 +_cell_length_c 7.33840000 +_cell_angle_alpha 89.67875000 +_cell_angle_beta 88.86697000 +_cell_angle_gamma 92.83678000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 86.59561018 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.51489788 0.30549974 0.35865673 1 + C C1 1 0.17618422 0.96657842 0.37831769 1 + C C2 1 0.39862331 0.56042191 0.65947119 1 + C C3 1 0.05644322 0.40730157 0.78069013 1 + C C4 1 0.55780266 0.90574236 0.76411620 1 + C C5 1 1.07698888 -0.09672175 0.18430462 1 + C C6 1 0.88754116 0.25872294 0.46623503 1 + C C7 1 0.30607024 0.13931749 0.07011557 1 + C C8 1 0.81869083 0.66313580 0.08800075 1 + C C9 1 0.72809880 0.25600199 0.66088049 1 + C C10 1 0.56387611 0.38300225 0.16002045 1 + C C11 1 0.89080647 0.74454420 0.88662685 1 + C C12 1 0.24238736 0.57977777 0.46494105 1 + C C13 1 0.21494475 0.06574191 0.87990665 1 +",-154.19921785714286 +9273,C-102887-506-13,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47355000 +_cell_length_b 4.30414000 +_cell_length_c 4.30368000 +_cell_angle_alpha 89.93730000 +_cell_angle_beta 90.01102000 +_cell_angle_gamma 89.98745000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.81912339 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.40237770 0.97623514 0.55907028 1 + C C1 1 0.40224587 0.33711217 0.55894930 1 + C C2 1 0.90240005 0.83722927 0.05906921 1 + C C3 1 0.90234211 0.47635496 0.05895989 1 + C C4 1 0.90245367 0.83716099 0.42002410 1 + C C5 1 0.40241855 0.33730024 0.91989490 1 + C C6 1 0.40233621 0.97636100 0.91996493 1 + C C7 1 0.90218012 0.47624073 0.41983810 1 +",-154.32627 +5979,C-189709-289-3,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.51864000 +_cell_length_b 4.83266000 +_cell_length_c 3.31890000 +_cell_angle_alpha 133.40165000 +_cell_angle_beta 89.97438000 +_cell_angle_gamma 111.33197000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.50421792 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.06975216 0.35741855 0.91229889 1 + C C1 1 0.30214992 0.12623106 0.84766041 1 + C C2 1 0.76526580 0.35729484 0.24542675 1 + C C3 1 -0.00239848 0.82125727 0.87627688 1 + C C4 1 0.76507234 1.05232509 0.27414358 1 + C C5 1 0.30189036 0.82143830 0.20912318 1 +",-154.40564316666666 +1616,C-41262-9862-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.21012000 +_cell_length_b 4.96107000 +_cell_length_c 7.50098000 +_cell_angle_alpha 84.40839000 +_cell_angle_beta 58.31563000 +_cell_angle_gamma 89.60616000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 101.03094523 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82265690 1.05103031 0.88292386 1 + C C1 1 0.21371299 0.61126830 0.85214430 1 + C C2 1 -0.14487285 0.55876733 0.07189633 1 + C C3 1 0.69364527 0.05243442 0.09311100 1 + C C4 1 0.32957902 0.90819633 0.54942706 1 + C C5 1 0.72726506 0.79852826 0.18844311 1 + C C6 1 0.08878638 0.13505695 0.53486146 1 + C C7 1 0.78674556 0.52192825 0.47882213 1 + C C8 1 0.63470735 0.74389915 0.39783912 1 + C C9 1 0.56544501 0.45644156 0.70416328 1 + C C10 1 0.77228280 0.22230597 0.73640626 1 + C C11 1 0.14232383 0.32338499 0.37643013 1 + C C12 1 0.57751639 0.31744640 0.17549169 1 + C C13 1 1.14217191 0.85055300 0.76605137 1 +",-154.11877071428572 +7278,C-172919-5077-6,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.95718000 +_cell_length_b 4.72316000 +_cell_length_c 3.63988000 +_cell_angle_alpha 100.92662000 +_cell_angle_beta 108.52508000 +_cell_angle_gamma 106.19110000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.08028839 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.83954126 0.35669735 0.28037048 1 + C C1 1 0.54368167 1.04938457 0.01039216 1 + C C2 1 0.83971304 0.35765604 0.66123370 1 + C C3 1 0.54250773 0.04808293 0.62914631 1 + C C4 1 1.03577058 0.54909246 1.06638643 1 + C C5 1 0.34875653 0.85677785 0.22434502 1 +",-154.12863383333334 +3986,C-113036-345-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44145000 +_cell_length_b 5.20266000 +_cell_length_c 8.92110000 +_cell_angle_alpha 80.07678000 +_cell_angle_beta 105.91853000 +_cell_angle_gamma 103.71328000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 105.16377628 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.23015157 0.84007071 0.83448846 1 + C C1 1 0.02194659 0.15015452 -0.03474304 1 + C C2 1 0.21294643 0.49592726 0.48890281 1 + C C3 1 0.73115268 0.17181544 0.66998491 1 + C C4 1 0.39897254 0.30901854 0.27030633 1 + C C5 1 0.43504894 0.65533494 0.62454753 1 + C C6 1 0.73086646 0.85317353 0.33231693 1 + C C7 1 0.83438952 0.60202703 0.05728807 1 + C C8 1 0.30402866 0.68138209 0.98922341 1 + C C9 1 0.63289746 0.53937894 0.38812961 1 + C C10 1 0.29401866 -0.00499118 0.32406822 1 + C C11 1 0.20208996 0.25117159 0.60209371 1 + C C12 1 0.80643668 0.01227956 0.82429436 1 + C C13 1 1.02577894 0.70038662 0.69432959 1 + C C14 1 0.82190561 0.35513141 0.16950001 1 + C C15 1 0.61232990 0.19652750 1.03433988 1 +",-154.1471975 +9354,C-13663-1651-22,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51139000 +_cell_length_b 4.86367000 +_cell_length_c 6.73091000 +_cell_angle_alpha 88.89206000 +_cell_angle_beta 71.55331000 +_cell_angle_gamma 61.92177000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.98187353 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.82906075 0.06445346 0.28549736 1 + C C1 1 0.95323136 0.55341901 0.42044575 1 + C C2 1 0.95876919 -0.04898781 0.06240032 1 + C C3 1 -0.06104530 0.20190313 0.73256231 1 + C C4 1 0.68003811 1.00987450 0.66099278 1 + C C5 1 0.68460066 0.40692512 0.30329006 1 + C C6 1 -0.08399580 0.43930902 0.06495624 1 + C C7 1 0.80782232 0.89627929 0.43809733 1 + C C8 1 0.72195981 0.52159899 0.65869821 1 + C C9 1 -0.03879321 0.70177956 0.74933489 1 + C C10 1 0.69986537 0.75890073 0.99086369 1 + C C11 1 0.67738825 0.25914130 0.97417306 1 +",-154.2155925 +4689,C-102893-3152-7,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.42591000 +_cell_length_b 4.83942000 +_cell_length_c 6.10853000 +_cell_angle_alpha 79.38500000 +_cell_angle_beta 84.70678000 +_cell_angle_gamma 61.19746000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 87.22712990 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.94433175 0.94438194 0.19503722 1 + C C1 1 0.44438245 -0.05564546 0.69502020 1 + C C2 1 0.76708756 0.63740200 1.02370815 1 + C C3 1 0.13634043 0.94330963 0.38697716 1 + C C4 1 0.74068593 0.13418764 -0.00563897 1 + C C5 1 0.45858151 0.63607057 0.71613784 1 + C C6 1 0.66190186 0.44633749 0.91688781 1 + C C7 1 0.16188326 0.44634676 0.41688931 1 + C C8 1 0.26708613 0.63741589 0.52370792 1 + C C9 1 0.63637259 -0.05669323 0.88697032 1 + C C10 1 0.95854813 0.63608318 0.21614340 1 + C C11 1 0.24067580 0.13418009 0.49434975 1 +",-154.1113925 +8339,C-47666-6962-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46756000 +_cell_length_b 3.31127000 +_cell_length_c 9.46215000 +_cell_angle_alpha 99.89472000 +_cell_angle_beta 87.08671000 +_cell_angle_gamma 106.94906000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 72.85470501 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58506663 0.09570206 0.90690168 1 + C C1 1 0.08276241 0.85940117 0.44451680 1 + C C2 1 0.37659602 0.40116894 0.24602109 1 + C C3 1 0.87603785 0.83048811 0.10144004 1 + C C4 1 0.58247914 0.01987843 0.76462866 1 + C C5 1 0.08612520 0.14120755 0.99333843 1 + C C6 1 0.26646769 0.27659529 0.56010786 1 + C C7 1 0.79268052 0.12785942 0.24606056 1 + C C8 1 0.58392962 0.81601728 0.35187149 1 + C C9 1 1.08119539 -0.02562381 0.67938794 1 + C C10 1 0.29431334 0.55664837 0.10122171 1 + C C11 1 -0.10304611 0.55555480 0.56020325 1 +",-154.18152666666666 +6543,C-184042-1275-45,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.53021000 +_cell_length_b 5.31244000 +_cell_length_c 4.71924000 +_cell_angle_alpha 101.41014000 +_cell_angle_beta 90.21174000 +_cell_angle_gamma 89.83973000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 62.17982096 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.58613763 0.55986764 0.63118127 1 + C C1 1 0.58570896 0.26474859 0.86471531 1 + C C2 1 0.58469050 0.28077566 0.52977055 1 + C C3 1 0.08644483 0.96070683 0.13201181 1 + C C4 1 0.58530894 0.55830023 0.91588362 1 + C C5 1 0.58784297 0.78104991 0.49094705 1 + C C6 1 0.08721379 0.10445074 0.89150263 1 + C C7 1 0.08772089 -0.06484915 0.59448695 1 + C C8 1 0.58635811 0.79065372 0.15294723 1 + C C9 1 0.08532618 0.13961353 0.41796438 1 +",-154.076775 +846,C-184058-8674-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51362000 +_cell_length_b 4.19351000 +_cell_length_c 4.11224000 +_cell_angle_alpha 119.39286000 +_cell_angle_beta 89.97593000 +_cell_angle_gamma 107.71082000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.39328988 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.39630428 0.71914382 0.10114933 1 + C C1 1 0.20466781 0.33097349 0.75691073 1 + C C2 1 0.20443659 0.33089779 0.42624297 1 + C C3 1 1.01187252 -0.05722916 0.08169758 1 + C C4 1 1.01195562 0.94293344 0.71333775 1 + C C5 1 0.39619988 0.71903204 0.47023314 1 +",-154.23535783333332 +4599,C-9608-2433-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44417000 +_cell_length_b 3.62304000 +_cell_length_c 9.06954000 +_cell_angle_alpha 78.54656000 +_cell_angle_beta 93.83575000 +_cell_angle_gamma 109.95642000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 73.98775777 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.74156639 0.25383524 0.38708889 1 + C C1 1 0.62177575 0.88458124 0.66054549 1 + C C2 1 0.22317681 0.08818096 0.66020036 1 + C C3 1 0.22535780 0.45032716 0.93628171 1 + C C4 1 0.42496928 0.52314020 0.58793473 1 + C C5 1 0.42687449 0.81184784 1.00924714 1 + C C6 1 0.11046683 1.08123457 0.21028929 1 + C C7 1 0.92646019 0.75951909 0.11343365 1 + C C8 1 0.62384556 0.24642448 0.93659381 1 + C C9 1 0.11079938 -0.00684201 0.38723855 1 + C C10 1 0.74118263 0.34212661 0.21015287 1 + C C11 1 0.92620019 0.57588091 0.48361321 1 +",-154.075655 +1030,C-141041-1809-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48148000 +_cell_length_b 3.84610000 +_cell_length_c 3.74347000 +_cell_angle_alpha 89.97123000 +_cell_angle_beta 89.98081000 +_cell_angle_gamma 89.93381000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.72772306 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.47895300 0.12178858 0.31963436 1 + C C1 1 -0.02089153 0.12188297 0.08240534 1 + C C2 1 0.47890104 0.71188377 0.31943542 1 + C C3 1 -0.02093707 0.71197284 0.08232529 1 + C C4 1 0.47905809 0.41698973 0.58613076 1 + C C5 1 0.97900087 0.41713861 0.81580682 1 +",-154.16154550000002 +8402,C-134219-5441-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48134000 +_cell_length_b 4.24930000 +_cell_length_c 7.96371000 +_cell_angle_alpha 81.21718000 +_cell_angle_beta 90.01080000 +_cell_angle_gamma 89.98719000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 82.98441689 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71136959 0.83962334 0.05184336 1 + C C1 1 -0.28876801 0.17356316 0.71935113 1 + C C2 1 0.21125673 1.00772591 0.78258440 1 + C C3 1 0.21132649 0.81116274 -0.03936170 1 + C C4 1 0.71148646 0.25871955 0.51687318 1 + C C5 1 0.21157539 0.65236392 0.80301043 1 + C C6 1 1.21127430 -0.02421231 0.29187848 1 + C C7 1 0.71121295 0.94616937 0.20115595 1 + C C8 1 0.21150902 0.13389922 0.44957766 1 + C C9 1 0.71161225 0.61261281 0.53301088 1 + C C10 1 0.71158293 0.52753936 0.73541921 1 + C C11 1 0.21155540 0.77863782 0.46998213 1 +",-154.17002166666666 +1549,C-172917-5417-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46466000 +_cell_length_b 5.27242000 +_cell_length_c 3.38918000 +_cell_angle_alpha 92.38312000 +_cell_angle_beta 68.71462000 +_cell_angle_gamma 89.98329000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 40.99602539 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36534811 0.51460015 0.32331475 1 + C C1 1 0.21283379 0.04157749 0.61966040 1 + C C2 1 0.18277146 0.31666461 0.68748657 1 + C C3 1 0.73081710 0.91506345 0.58284715 1 + C C4 1 0.59071342 0.44214602 0.87199085 1 + C C5 1 0.77208011 0.64036787 0.50942938 1 +",-154.16331116666666 +2962,C-107777-4950-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.22243000 +_cell_length_b 2.43065000 +_cell_length_c 7.69116000 +_cell_angle_alpha 90.50367000 +_cell_angle_beta 107.65003000 +_cell_angle_gamma 89.37950000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.40164620 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.71160714 0.83478993 0.92687379 1 + C C1 1 0.54514577 0.33479354 0.34302236 1 + C C2 1 1.04523318 0.83484637 0.59301831 1 + C C3 1 -0.28849479 -0.16517182 0.42690606 1 + C C4 1 0.54529644 0.33478819 0.84299800 1 + C C5 1 0.21145699 0.33482729 0.17690138 1 + C C6 1 1.04514770 -0.16517830 0.09301927 1 + C C7 1 0.21163146 0.33485800 0.67687952 1 +",-154.44742125 +895,C-152563-2721-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48128000 +_cell_length_b 3.68815000 +_cell_length_c 4.22079000 +_cell_angle_alpha 74.96004000 +_cell_angle_beta 90.03463000 +_cell_angle_gamma 70.32839000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.96095831 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.94950464 0.07607704 0.64673361 1 + C C1 1 0.69524749 0.58862480 0.07509148 1 + C C2 1 0.72484581 0.52268218 0.43981235 1 + C C3 1 0.27371759 0.43175524 0.94463763 1 + C C4 1 0.14648769 0.67950403 0.57027774 1 + C C5 1 0.47021317 1.03517092 0.86824599 1 +",-154.3107125 +7576,C-28215-4713-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.06654000 +_cell_length_b 4.42786000 +_cell_length_c 5.43920000 +_cell_angle_alpha 130.74386000 +_cell_angle_beta 129.90404000 +_cell_angle_gamma 65.48955000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.92312486 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.03532262 0.90824151 0.32236709 1 + C C1 1 0.70198928 0.57490818 0.65570043 1 + C C2 1 0.03685169 0.57559669 -0.01090497 1 + C C3 1 0.36865595 0.24157485 0.98903376 1 + C C4 1 0.70351836 0.24226335 0.32242837 1 + C C5 1 0.37018502 0.90893002 0.65576170 1 +",-154.44185433333334 +3916,C-107730-3141-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47572000 +_cell_length_b 4.79474000 +_cell_length_c 4.18398000 +_cell_angle_alpha 64.08893000 +_cell_angle_beta 90.00082000 +_cell_angle_gamma 90.00497000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 44.67293584 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.75333941 0.55629554 0.26967583 1 + C C1 1 0.25424112 0.04498493 0.39470017 1 + C C2 1 0.75398914 0.88983114 0.97245373 1 + C C3 1 0.25400704 0.04473032 1.02478091 1 + C C4 1 0.75334642 0.55672039 0.63895936 1 + C C5 1 0.25334772 0.40138183 0.84654099 1 + C C6 1 0.25333900 0.40107169 0.21765029 1 + C C7 1 0.75402845 0.89006255 0.60282552 1 +",-154.40276 +5402,C-152581-906-47,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47334000 +_cell_length_b 4.47066000 +_cell_length_c 4.91876000 +_cell_angle_alpha 53.54015000 +_cell_angle_beta 59.77832000 +_cell_angle_gamma 56.38233000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.17182681 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68864387 0.68967414 0.71457977 1 + C C1 1 0.23446286 0.14426253 0.21392680 1 + C C2 1 0.79950091 0.30119904 0.49165663 1 + C C3 1 0.84572766 0.25492813 0.99240578 1 + C C4 1 0.28016029 1.09783881 0.71463093 1 + C C5 1 0.39128931 0.70946696 0.49174688 1 +",-154.29767333333334 +5322,C-157672-8945-25,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48488000 +_cell_length_b 3.92481000 +_cell_length_c 6.39359000 +_cell_angle_alpha 93.24885000 +_cell_angle_beta 78.79327000 +_cell_angle_gamma 71.55030000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 57.55203965 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.08661346 0.02248251 0.64408457 1 + C C1 1 0.45719707 0.84694561 0.73243115 1 + C C2 1 0.50195859 0.24666508 0.24140720 1 + C C3 1 0.87705255 0.68272369 0.05724628 1 + C C4 1 0.73375934 0.42661163 0.59747777 1 + C C5 1 0.28726287 0.45840172 0.45983975 1 + C C6 1 0.33296099 0.85907497 -0.03054504 1 + C C7 1 0.12596610 0.82702241 0.41423413 1 + C C8 1 0.66325353 0.87822695 0.28823587 1 + C C9 1 0.05411951 0.27890572 0.10472052 1 +",-154.23219 +9790,C-96705-9216-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.42715000 +_cell_length_b 4.63486000 +_cell_length_c 5.04824000 +_cell_angle_alpha 83.54353000 +_cell_angle_beta 83.63723000 +_cell_angle_gamma 53.22610000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 63.72817882 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.93141354 0.94142151 0.61371986 1 + C C1 1 0.67620025 0.67634648 0.31565714 1 + C C2 1 -0.19246623 0.34223732 0.93972977 1 + C C3 1 0.75973491 0.09375743 0.07783973 1 + C C4 1 0.15842016 0.38941232 0.45354077 1 + C C5 1 0.78020953 0.88277230 0.89325658 1 + C C6 1 0.60745303 0.03491126 0.35733817 1 + C C7 1 0.73102475 0.63459232 0.03007542 1 + C C8 1 0.37993497 0.58724313 0.51702213 1 + C C9 1 0.86224749 0.30008202 0.65457682 1 +",-154.067391 +3507,C-189709-289-8,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48278000 +_cell_length_b 3.74675000 +_cell_length_c 3.84307000 +_cell_angle_alpha 90.05288000 +_cell_angle_beta 89.99999000 +_cell_angle_gamma 90.00461000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.74958980 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.38656333 0.12373513 0.04033715 1 + C C1 1 0.88674351 0.61980195 0.74561996 1 + C C2 1 0.38663472 0.85637827 0.33517614 1 + C C3 1 0.38672112 0.85599523 0.74582598 1 + C C4 1 0.88661654 0.62013220 0.33498302 1 + C C5 1 0.88660028 0.35256312 0.03999945 1 +",-154.16285933333333 +9640,C-13669-3058-59,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48528000 +_cell_length_b 4.58433000 +_cell_length_c 6.54166000 +_cell_angle_alpha 107.82160000 +_cell_angle_beta 90.04748000 +_cell_angle_gamma 90.02775000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 70.95487801 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.37999446 0.44821834 0.01334974 1 + C C1 1 0.37988913 0.69897098 0.24529266 1 + C C2 1 0.88028508 0.42850371 0.47044864 1 + C C3 1 0.87979277 0.27823128 1.02017834 1 + C C4 1 0.37988550 0.00104448 0.21130062 1 + C C5 1 0.38011982 0.23636233 0.43633302 1 + C C6 1 0.87964993 0.05851863 0.10969748 1 + C C7 1 -0.11959212 0.92675218 0.61881785 1 + C C8 1 0.88006604 0.68441875 0.37548900 1 + C C9 1 0.38013641 0.50239038 0.79386651 1 + C C10 1 0.88020299 0.62237860 0.70786292 1 + C C11 1 0.38051149 0.12672065 0.63455475 1 +",-154.11571 +9532,C-72720-4972-19,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48105000 +_cell_length_b 3.69045000 +_cell_length_c 4.84295000 +_cell_angle_alpha 122.62945000 +_cell_angle_beta 104.93206000 +_cell_angle_gamma 70.28547000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.99463881 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.12155951 0.42863315 0.70156710 1 + C C1 1 0.54294300 0.71642917 0.83252521 1 + C C2 1 0.34529980 0.18976633 0.90825180 1 + C C3 1 0.08675805 1.13389237 0.33669308 1 + C C4 1 -0.13500199 0.37275335 0.13035150 1 + C C5 1 0.66495943 0.84627623 0.20563441 1 +",-154.3097445 +9150,C-189703-1540-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.82790000 +_cell_length_b 4.19912000 +_cell_length_c 4.20057000 +_cell_angle_alpha 60.00089000 +_cell_angle_beta 81.11627000 +_cell_angle_gamma 51.00087000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.13693515 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.60440242 0.07907727 0.41766213 1 + C C1 1 0.60290831 0.08003952 0.08369170 1 + C C2 1 0.60281061 0.74637337 0.75057604 1 + C C3 1 0.60335163 0.74644592 0.08388127 1 + C C4 1 0.60450224 0.41254908 0.75090333 1 + C C5 1 0.60407089 0.41243854 0.41754823 1 +",-154.41256866666666 +9169,C-157719-2936-35,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48728000 +_cell_length_b 4.30446000 +_cell_length_c 4.30427000 +_cell_angle_alpha 60.02435000 +_cell_angle_beta 73.20118000 +_cell_angle_gamma 106.78941000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 32.58516655 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.56527644 1.10313352 0.09715315 1 + C C1 1 0.31513625 0.35299333 0.84729334 1 + C C2 1 0.56527644 0.43646685 0.43048649 1 + C C3 1 0.56527644 0.76980019 0.76381982 1 + C C4 1 0.31513625 0.68632667 0.18062667 1 + C C5 1 0.31513625 0.01966000 0.51396001 1 +",-154.54380666666663 +5871,C-28260-8517-28,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.51330000 +_cell_length_b 4.18651000 +_cell_length_c 4.81252000 +_cell_angle_alpha 125.09282000 +_cell_angle_beta 121.33826000 +_cell_angle_gamma 72.61618000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.38789259 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.34690051 0.25572328 0.83681656 1 + C C1 1 0.82844117 0.86757064 1.12358410 1 + C C2 1 0.19677918 0.64359376 0.88044361 1 + C C3 1 0.82818504 0.64359553 0.51168709 1 + C C4 1 0.67820423 0.25573196 0.16729797 1 + C C5 1 0.19673396 0.86751363 0.49239886 1 +",-154.232386 +3411,C-76006-9814-42,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43220000 +_cell_length_b 3.09080000 +_cell_length_c 8.32505000 +_cell_angle_alpha 80.71261000 +_cell_angle_beta 82.88927000 +_cell_angle_gamma 69.99889000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.87860617 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.08028446 0.55810310 0.36384861 1 + C C1 1 0.07250059 0.90671549 0.03179537 1 + C C2 1 0.08266543 0.38766401 0.53030599 1 + C C3 1 0.07302587 0.07083371 0.86483106 1 + C C4 1 0.57313815 0.82094633 0.11483276 1 + C C5 1 0.57477729 0.15252195 0.78136668 1 + C C6 1 0.58123870 0.30562844 0.61372868 1 + C C7 1 0.57852310 0.64610907 0.28096095 1 +",-154.457425 +1758,C-47666-6962-2,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.42936000 +_cell_length_b 4.16056000 +_cell_length_c 6.17748000 +_cell_angle_alpha 70.96273000 +_cell_angle_beta 78.63349000 +_cell_angle_gamma 89.96349000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.72958174 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.55031312 0.99316295 0.87763722 1 + C C1 1 0.76518090 0.49008714 0.45528585 1 + C C2 1 1.10036109 0.94501290 -0.22093186 1 + C C3 1 -0.09412049 0.17263359 0.16357951 1 + C C4 1 0.45484199 0.12167339 1.06644934 1 + C C5 1 0.78416176 0.16177467 0.41216923 1 + C C6 1 0.22502628 0.95984575 0.52935056 1 + C C7 1 0.24988264 0.63078292 0.48529685 1 +",-154.23846125 +836,C-189742-1338-17,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.07335000 +_cell_length_b 4.63418000 +_cell_length_c 4.73009000 +_cell_angle_alpha 102.18023000 +_cell_angle_beta 119.11862000 +_cell_angle_gamma 117.69749000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 42.98911615 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.18623820 0.65733020 0.42821933 1 + C C1 1 0.85219913 0.65655320 0.09400533 1 + C C2 1 0.18623820 0.32399686 0.76155267 1 + C C3 1 0.85219913 -0.01011346 0.76067200 1 + C C4 1 -0.14780087 0.32321987 0.42733867 1 + C C5 1 0.18623820 -0.00933647 0.09488600 1 +",-154.4372495 +1450,C-9592-5537-52,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48735000 +_cell_length_b 4.69666000 +_cell_length_c 8.54961000 +_cell_angle_alpha 106.70398000 +_cell_angle_beta 106.92400000 +_cell_angle_gamma 90.05642000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C16 +_cell_volume 91.12949649 +_cell_formula_units_Z 16 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.28861019 0.66079593 0.39474242 1 + C C1 1 0.40133532 0.27898432 1.00789629 1 + C C2 1 0.00250811 0.10504935 0.60852896 1 + C C3 1 1.11585845 0.72273845 0.22073604 1 + C C4 1 0.78942090 0.16132436 0.89539786 1 + C C5 1 0.50253193 0.60486759 0.10796271 1 + C C6 1 0.62047742 0.57401098 0.72497192 1 + C C7 1 0.52048960 0.08822859 0.12463490 1 + C C8 1 0.28544890 0.31023810 0.39144148 1 + C C9 1 0.90063562 0.77889665 0.50740954 1 + C C10 1 0.78570056 0.81076801 0.89139065 1 + C C11 1 0.12097836 0.07337438 0.22517291 1 + C C12 1 -0.11422268 0.29688266 0.49222492 1 + C C13 1 0.02019442 0.58856923 0.62457037 1 + C C14 1 0.61594779 0.22314136 0.72132170 1 + C C15 1 0.38556921 0.79678455 0.99180003 1 +",-154.362595625 +9750,C-157711-6174-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43161000 +_cell_length_b 3.92238000 +_cell_length_c 4.74168000 +_cell_angle_alpha 95.27278000 +_cell_angle_beta 73.16902000 +_cell_angle_gamma 87.95887000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.01229281 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.49513972 0.29303712 0.39965322 1 + C C1 1 -0.17316464 0.96273833 0.73480752 1 + C C2 1 0.94086738 0.18097189 0.51039002 1 + C C3 1 0.16069349 0.62818125 0.06748310 1 + C C4 1 0.60640320 0.51627708 0.17830852 1 + C C5 1 1.27269875 0.85002893 0.84529472 1 +",-154.4552525 +8237,C-73645-3621-58,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.23029000 +_cell_length_b 4.27815000 +_cell_length_c 5.47454000 +_cell_angle_alpha 89.76020000 +_cell_angle_beta 75.45523000 +_cell_angle_gamma 89.77249000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 73.23067922 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.05678247 0.27466625 0.46044913 1 + C C1 1 1.09838483 0.77456050 0.18309502 1 + C C2 1 0.50481977 0.25741370 0.07060235 1 + C C3 1 0.57090654 1.09052655 0.62641498 1 + C C4 1 0.78546207 1.09002095 0.85861463 1 + C C5 1 0.84057828 0.60283157 0.40490143 1 + C C6 1 0.20072829 0.10202792 0.23874778 1 + C C7 1 0.53749840 0.75874639 0.57358030 1 + C C8 1 0.16216266 0.27206974 0.69223929 1 + C C9 1 0.25700874 0.58961576 0.78584371 1 + C C10 1 0.87991176 0.77112937 -0.04914420 1 + C C11 1 0.47187193 0.59009160 0.01759067 1 +",-154.14537416666667 +475,C-141033-8048-37,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48104000 +_cell_length_b 3.69001000 +_cell_length_c 4.84264000 +_cell_angle_alpha 111.53821000 +_cell_angle_beta 104.80916000 +_cell_angle_gamma 109.66843000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 35.00587217 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.11943947 0.58581205 0.58175151 1 + C C1 1 0.10331872 0.34699516 0.78808727 1 + C C2 1 0.41699800 0.40276131 0.35970735 1 + C C3 1 0.14171018 0.92905855 0.28393238 1 + C C4 1 0.39324811 1.05897329 0.65686236 1 + C C5 1 0.43321491 0.64160864 0.15314253 1 +",-154.31094366666667 +5756,C-130528-4330-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46778000 +_cell_length_b 3.32597000 +_cell_length_c 7.57556000 +_cell_angle_alpha 89.78640000 +_cell_angle_beta 89.99270000 +_cell_angle_gamma 79.76635000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 61.18879212 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.41574562 0.97361047 0.23955252 1 + C C1 1 -0.06038251 0.47526809 0.06629076 1 + C C2 1 0.41551663 0.97539465 0.89354157 1 + C C3 1 0.20108188 0.34253150 0.76133356 1 + C C4 1 0.98163563 0.70860868 0.89334903 1 + C C5 1 0.46010533 0.20637974 1.06636943 1 + C C6 1 0.98160923 0.70655363 0.23933786 1 + C C7 1 0.20153112 0.33899666 0.37292426 1 + C C8 1 0.70154832 0.34213040 0.65502408 1 + C C9 1 0.70186115 1.33952398 0.48005414 1 +",-154.145455 +7860,C-102871-6259-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.46442000 +_cell_length_b 4.65177000 +_cell_length_c 3.45704000 +_cell_angle_alpha 86.20398000 +_cell_angle_beta 85.31366000 +_cell_angle_gamma 67.10588000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 51.11628952 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.16331481 0.34421613 0.59835233 1 + C C1 1 0.82975422 0.33380910 0.94016977 1 + C C2 1 0.38863120 0.01672586 0.51568812 1 + C C3 1 0.79585987 0.51148468 0.31113869 1 + C C4 1 0.70651858 0.85518443 0.25383504 1 + C C5 1 -0.08117148 0.98970391 0.00135147 1 + C C6 1 0.46333877 0.50090968 0.65347004 1 + C C7 1 0.23996853 0.82731860 0.74305924 1 +",-154.10991875 +5959,C-170884-261-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44056000 +_cell_length_b 4.80800000 +_cell_length_c 8.81136000 +_cell_angle_alpha 111.82674000 +_cell_angle_beta 81.92240000 +_cell_angle_gamma 120.56235000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 82.49556088 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.64247540 0.44278019 0.56508018 1 + C C1 1 0.39606840 0.12743744 0.42784725 1 + C C2 1 0.87565728 0.93252017 0.08240636 1 + C C3 1 0.75863914 0.72245980 0.89270657 1 + C C4 1 0.24770695 0.58226801 0.63607551 1 + C C5 1 0.40099478 0.34566328 0.85123691 1 + C C6 1 0.56760212 0.14494712 0.12263417 1 + C C7 1 0.74083134 0.17843214 0.83489468 1 + C C8 1 0.88579412 0.48811619 0.17232855 1 + C C9 1 0.58197282 0.69706424 0.19799759 1 + C C10 1 0.77619200 0.97530469 0.36360074 1 + C C11 1 1.38666714 0.81042563 0.81252688 1 +",-154.22148333333334 +3540,C-9599-351-5,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43058000 +_cell_length_b 5.99151000 +_cell_length_c 5.69269000 +_cell_angle_alpha 79.80932000 +_cell_angle_beta 64.79438000 +_cell_angle_gamma 78.27769000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 73.06052141 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.04129602 0.09156846 0.11438139 1 + C C1 1 0.50931071 0.76428265 0.30852185 1 + C C2 1 0.22537447 -0.04150504 0.49456797 1 + C C3 1 0.35708257 0.15477037 0.26748164 1 + C C4 1 0.54670054 0.96453868 0.66943260 1 + C C5 1 0.44130754 0.76515847 0.87687358 1 + C C6 1 0.59012797 0.50784416 0.35844610 1 + C C7 1 0.19184230 0.39753688 0.31187814 1 + C C8 1 0.60347391 0.52557601 0.83587125 1 + C C9 1 1.21044610 0.41496844 0.78318842 1 + C C10 1 0.28635662 0.16521902 0.83147009 1 + C C11 1 0.14027285 0.83396859 0.14257197 1 +",-154.09846000000002 +9901,C-152552-1045-1,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47996000 +_cell_length_b 3.68688000 +_cell_length_c 4.21667000 +_cell_angle_alpha 104.75912000 +_cell_angle_beta 89.90572000 +_cell_angle_gamma 109.58252000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 34.97715526 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.15714388 0.23315008 0.81339498 1 + C C1 1 0.47505450 0.87243254 0.11053992 1 + C C2 1 0.35842945 0.63128201 0.73809345 1 + C C3 1 0.67642910 0.27080526 0.03558208 1 + C C4 1 0.89674245 0.71579990 0.24170702 1 + C C5 1 -0.06301237 0.78826960 0.60711326 1 +",-154.306049 +8242,C-53822-9555-4,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.48575000 +_cell_length_b 4.88216000 +_cell_length_c 4.76081000 +_cell_angle_alpha 92.74243000 +_cell_angle_beta 90.06423000 +_cell_angle_gamma 63.54271000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 72.43243325 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42588155 0.46949105 0.04244956 1 + C C1 1 0.39540068 0.70408874 0.23984749 1 + C C2 1 0.08493462 1.02613510 0.25084080 1 + C C3 1 0.18854987 0.16483568 0.49318354 1 + C C4 1 0.53245584 0.94663381 0.62405644 1 + C C5 1 0.65096471 0.67352935 0.47211254 1 + C C6 1 0.75709266 0.15083380 0.05429561 1 + C C7 1 1.09874697 0.59409745 0.84523694 1 + C C8 1 0.79042417 0.91630306 0.85499436 1 + C C9 1 -0.00404707 0.45500906 0.60193612 1 +",-154.192581 +3861,C-13649-661-48,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48824000 +_cell_length_b 4.30484000 +_cell_length_c 4.30418000 +_cell_angle_alpha 80.43540000 +_cell_angle_beta 73.18809000 +_cell_angle_gamma 90.00071000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 43.46362453 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 -0.22081065 0.17697782 0.16980278 1 + C C1 1 0.84160547 0.86407280 0.04490720 1 + C C2 1 0.27926152 0.67696339 0.16978061 1 + C C3 1 0.52944502 0.42692901 0.66979236 1 + C C4 1 1.34156849 0.36407547 1.04490093 1 + C C5 1 1.02940804 0.92693168 0.66978609 1 + C C6 1 0.59175199 0.11404109 0.54491268 1 + C C7 1 1.09182416 0.61402666 0.54489051 1 +",-154.54470375 +249,C-41308-8899-21,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48712000 +_cell_length_b 4.49979000 +_cell_length_c 7.52156000 +_cell_angle_alpha 75.21034000 +_cell_angle_beta 90.00095000 +_cell_angle_gamma 106.04226000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 77.99376550 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.44535629 0.22839334 0.60387697 1 + C C1 1 0.44467838 0.22290727 0.23197389 1 + C C2 1 -0.07751974 0.18159525 0.49999550 1 + C C3 1 0.18109293 0.69636352 0.19596547 1 + C C4 1 0.27261428 -0.12123450 0.33463048 1 + C C5 1 1.00312122 0.34522659 -0.07336469 1 + C C6 1 -0.24596103 0.84346166 0.45748448 1 + C C7 1 0.00931161 0.35255044 0.29865592 1 + C C8 1 0.82829645 1.00013341 0.89604864 1 + C C9 1 0.52802449 0.39267640 0.03069939 1 + C C10 1 0.69759916 0.73112304 0.07285111 1 + C C11 1 1.13579198 0.61409738 0.74454075 1 + C C12 1 0.30665252 0.95804298 0.78601807 1 + C C13 1 0.61642666 0.57266271 0.63441040 1 +",-154.40842142857144 +2195,C-142779-5330-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.44725000 +_cell_length_b 6.17471000 +_cell_length_c 4.65647000 +_cell_angle_alpha 87.21315000 +_cell_angle_beta 79.32798000 +_cell_angle_gamma 91.87594000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 69.00287517 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.16683722 0.76618337 1.06069181 1 + C C1 1 0.21662148 0.53226612 0.99898395 1 + C C2 1 0.36718295 0.43339259 0.70456441 1 + C C3 1 1.08527518 0.93423451 0.55551376 1 + C C4 1 0.85985837 0.28786892 0.68903811 1 + C C5 1 0.68232505 0.11127528 0.93483025 1 + C C6 1 0.15896342 -0.03706978 0.87298568 1 + C C7 1 0.07410141 0.73827644 0.39474706 1 + C C8 1 0.63870129 0.45345721 0.17286169 1 + C C9 1 0.02116849 0.15302094 0.41766985 1 + C C10 1 0.59118691 0.21152521 0.23163151 1 + C C11 1 0.52829912 0.58815330 0.44252452 1 +",-154.10996833333334 +3987,C-106857-1903-32,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.50554000 +_cell_length_b 4.29058000 +_cell_length_c 6.64640000 +_cell_angle_alpha 74.32560000 +_cell_angle_beta 97.11432000 +_cell_angle_gamma 93.09881000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 68.24770428 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.36727669 0.71189331 0.28495799 1 + C C1 1 0.88320074 0.20902084 0.29591570 1 + C C2 1 0.57778540 0.34240225 0.61157084 1 + C C3 1 0.09830907 0.17661732 0.72813915 1 + C C4 1 0.79044618 0.67926968 0.97002800 1 + C C5 1 -0.11175679 0.82874857 0.74650131 1 + C C6 1 0.30481702 0.80919726 0.05452207 1 + C C7 1 0.24860603 0.17257284 0.96569904 1 + C C8 1 0.42569405 0.34851720 0.37339461 1 + C C9 1 0.78477008 0.68964936 0.59326958 1 + C C10 1 0.79052911 0.31131023 0.04397201 1 + C C11 1 0.88174481 0.84139253 0.36967890 1 +",-154.19310333333334 +8535,C-141047-6434-14,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.21372000 +_cell_length_b 4.22471000 +_cell_length_c 4.15598000 +_cell_angle_alpha 109.73473000 +_cell_angle_beta 99.22343000 +_cell_angle_gamma 56.36181000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 44.19252499 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.42245931 0.42033161 0.97462703 1 + C C1 1 0.36480275 0.98085489 0.47371040 1 + C C2 1 1.01813952 0.63368973 0.78230758 1 + C C3 1 0.57786296 0.57638341 0.28259672 1 + C C4 1 0.63534791 0.01580168 0.78356193 1 + C C5 1 -0.01807386 0.36291687 0.47498265 1 +",-154.1119125 +6454,C-79936-3117-59,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.46011000 +_cell_length_b 6.05196000 +_cell_length_c 7.62310000 +_cell_angle_alpha 91.72775000 +_cell_angle_beta 115.88297000 +_cell_angle_gamma 86.70045000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C18 +_cell_volume 101.94045660 +_cell_formula_units_Z 18 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 1.07020864 0.53752284 0.96936779 1 + C C1 1 -0.08272164 0.79663135 0.28065065 1 + C C2 1 0.25812188 1.21393091 0.16975950 1 + C C3 1 0.00586514 1.04575586 0.01736133 1 + C C4 1 0.20509235 0.44455159 0.50123477 1 + C C5 1 0.55076182 0.88623037 0.38085257 1 + C C6 1 0.59716269 0.89074136 1.05296644 1 + C C7 1 -0.13441988 0.48998905 0.62774996 1 + C C8 1 0.62830618 0.18663918 0.82834607 1 + C C9 1 0.15818326 0.20220673 0.46986659 1 + C C10 1 0.51592516 0.13004908 0.36039854 1 + C C11 1 1.06175745 0.34221840 0.81861778 1 + C C12 1 0.05836176 0.70765714 0.71620882 1 + C C13 1 0.87109028 -0.09309959 0.60813035 1 + C C14 1 0.93517288 0.54420939 0.28831137 1 + C C15 1 0.46668107 0.68275348 0.92590645 1 + C C16 1 0.29761224 0.45532635 0.17530392 1 + C C17 1 0.39375152 0.05274432 0.64403679 1 +",-154.1743577777778 +5831,C-13902-2321-18,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.45476000 +_cell_length_b 6.22073000 +_cell_length_c 7.71608000 +_cell_angle_alpha 60.50928000 +_cell_angle_beta 71.43229000 +_cell_angle_gamma 78.66321000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C14 +_cell_volume 97.10953341 +_cell_formula_units_Z 14 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.91585211 0.57146870 0.68659004 1 + C C1 1 0.12669250 0.57994921 0.47195626 1 + C C2 1 0.85532775 0.27978838 0.39573626 1 + C C3 1 0.65071090 0.23947475 0.11559258 1 + C C4 1 0.37374548 0.84676432 0.08975319 1 + C C5 1 1.16870139 0.84774724 0.29642153 1 + C C6 1 0.59960227 0.98336551 0.29836049 1 + C C7 1 0.75770020 0.79613712 0.73144207 1 + C C8 1 0.36826298 0.44501353 0.79735091 1 + C C9 1 1.22796418 0.31194996 1.00197822 1 + C C10 1 -0.03555122 0.85530227 -0.00628859 1 + C C11 1 0.70758538 0.45845550 0.45207667 1 + C C12 1 0.44900365 0.19759220 0.34285100 1 + C C13 1 0.16313422 0.84179700 0.80250856 1 +",-154.11459214285716 +3569,C-113086-7302-38,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.04555000 +_cell_length_b 4.85812000 +_cell_length_c 4.20677000 +_cell_angle_alpha 90.02330000 +_cell_angle_beta 78.21850000 +_cell_angle_gamma 110.73703000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 56.80734028 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.35999344 0.87613357 0.62857263 1 + C C1 1 0.35999344 0.62613357 0.12857263 1 + C C2 1 0.35528761 0.12497575 0.46286264 1 + C C3 1 0.35999344 0.12613357 0.12857263 1 + C C4 1 1.35528761 0.62497575 0.46286264 1 + C C5 1 0.35528761 0.37497575 0.96286264 1 + C C6 1 0.35528761 0.87497575 0.96286264 1 + C C7 1 0.35999344 0.37613357 0.62857263 1 +",-154.4378475 +3888,C-176656-6648-43,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.06591000 +_cell_length_b 4.50405000 +_cell_length_c 3.63471000 +_cell_angle_alpha 80.39281000 +_cell_angle_beta 69.22358000 +_cell_angle_gamma 103.34857000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 43.91936754 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.54013188 0.62836374 0.04792610 1 + C C1 1 0.03244659 0.13022967 0.61120758 1 + C C2 1 0.54125015 0.63064931 0.66582597 1 + C C3 1 0.35003680 0.43870618 0.45105061 1 + C C4 1 0.84023572 0.94057575 1.01441760 1 + C C5 1 0.83922797 0.93871715 0.39662085 1 +",-154.12491616666668 +8633,C-56501-2516-46,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43219000 +_cell_length_b 3.99503000 +_cell_length_c 6.24724000 +_cell_angle_alpha 108.46359000 +_cell_angle_beta 90.05385000 +_cell_angle_gamma 90.08192000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 57.57761229 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.25608071 1.08881676 0.83184779 1 + C C1 1 0.75604375 1.00489791 0.91521297 1 + C C2 1 0.75648024 0.34102889 0.58287494 1 + C C3 1 0.25655162 0.25519091 0.66504153 1 + C C4 1 -0.24375787 0.84148145 0.08320410 1 + C C5 1 0.25651929 0.59286219 0.33405827 1 + C C6 1 0.25635786 0.75791587 0.16658563 1 + C C7 1 0.75646850 0.50787782 0.41669777 1 +",-154.47846125 +7761,C-193936-350-29,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.43094000 +_cell_length_b 5.61479000 +_cell_length_c 6.54534000 +_cell_angle_alpha 67.14435000 +_cell_angle_beta 63.01930000 +_cell_angle_gamma 80.86713000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C10 +_cell_volume 73.34756365 +_cell_formula_units_Z 10 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.68925381 0.17367917 0.50961229 1 + C C1 1 0.02450292 0.50709037 0.84274190 1 + C C2 1 0.82067452 0.70843350 0.24338180 1 + C C3 1 1.09331863 0.77298707 0.70725855 1 + C C4 1 0.22031977 0.30828195 0.44449270 1 + C C5 1 0.88722669 -0.02528805 0.11000421 1 + C C6 1 0.48872565 0.37412426 0.91004709 1 + C C7 1 0.62497366 -0.09283993 0.64224293 1 + C C8 1 0.28817381 0.57435301 0.30926827 1 + C C9 1 0.42007063 1.10813624 1.04471918 1 +",-154.46633500000002 +7197,C-57133-9728-26,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48488000 +_cell_length_b 4.67971000 +_cell_length_c 4.08739000 +_cell_angle_alpha 83.31500000 +_cell_angle_beta 89.99632000 +_cell_angle_gamma 74.53858000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C8 +_cell_volume 45.47490108 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.63794098 0.03927755 0.18085108 1 + C C1 1 0.86885079 0.58337313 0.46953543 1 + C C2 1 0.52610559 0.27075389 0.87495969 1 + C C3 1 0.81041962 0.69753627 0.11396599 1 + C C4 1 0.02698169 0.26906484 0.64912327 1 + C C5 1 0.13679754 0.04191457 0.40738320 1 + C C6 1 0.29569931 0.72784076 0.58745654 1 + C C7 1 0.35465857 0.61147529 0.94326880 1 +",-154.36982 +4509,C-106853-7201-27,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.47167000 +_cell_length_b 4.77572000 +_cell_length_c 6.09221000 +_cell_angle_alpha 72.19268000 +_cell_angle_beta 81.74181000 +_cell_angle_gamma 94.76660000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 67.13867611 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.10801679 0.70931280 0.24835711 1 + C C1 1 0.47197295 0.48946007 0.61945959 1 + C C2 1 0.86969285 1.06378798 0.92637951 1 + C C3 1 0.86156541 0.81102462 0.79645154 1 + C C4 1 0.45152044 0.26591030 0.86184706 1 + C C5 1 0.64231228 0.49987298 0.98475000 1 + C C6 1 0.10326449 0.47802585 0.12859195 1 + C C7 1 1.05210055 0.23236649 0.36406157 1 + C C8 1 0.53192087 0.04479026 0.39593324 1 + C C9 1 0.02164889 0.47016887 0.48567553 1 + C C10 1 0.42893323 0.80633748 0.64752310 1 + C C11 1 0.65267393 0.89562771 0.20039919 1 +",-154.19442333333333 +5470,C-13946-920-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.23389000 +_cell_length_b 2.46933000 +_cell_length_c 5.18010000 +_cell_angle_alpha 89.99936000 +_cell_angle_beta 92.09615000 +_cell_angle_gamma 112.45907000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C6 +_cell_volume 38.19846440 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.03454097 0.68775861 0.79826245 1 + C C1 1 0.31103248 0.32505928 0.79601633 1 + C C2 1 0.65878379 0.99972597 0.42525248 1 + C C3 1 0.65753820 0.49872478 0.57816872 1 + C C4 1 0.68841616 0.51717425 0.01706286 1 + C C5 1 0.68726470 0.01667891 0.16990346 1 +",-154.2514825 +9936,C-148254-5891-31,"# generated using pymatgen +data_C +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 2.48607000 +_cell_length_b 4.97593000 +_cell_length_c 5.85878000 +_cell_angle_alpha 75.08076000 +_cell_angle_beta 89.99800000 +_cell_angle_gamma 90.00252000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural C +_chemical_formula_sum C12 +_cell_volume 70.03290564 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + C C0 1 0.24523008 1.09024602 0.34687517 1 + C C1 1 0.24527239 0.85600894 0.20643574 1 + C C2 1 0.24517628 0.86349756 0.60297194 1 + C C3 1 0.74547191 0.49659202 0.08033512 1 + C C4 1 0.24516846 0.63078870 0.46074227 1 + C C5 1 0.24550333 0.44015974 -0.02607617 1 + C C6 1 0.74528419 0.27428896 0.31612846 1 + C C7 1 0.74523183 0.44565866 0.49125622 1 + C C8 1 0.74546412 0.22441805 0.72715119 1 + C C9 1 0.74532018 0.80306274 0.06903737 1 + C C10 1 0.24550039 0.27907768 0.83450425 1 + C C11 1 0.74517913 0.91814072 0.73978123 1 +",-154.071055 \ No newline at end of file From d2e2a884f2a2c100f3cc71b11e7379f5bd5a569b Mon Sep 17 00:00:00 2001 From: james Date: Tue, 20 Sep 2022 22:09:14 +0100 Subject: [PATCH 2/3] Add energy_per_atom and fix typo --- cdvae/common/data_utils.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cdvae/common/data_utils.py b/cdvae/common/data_utils.py index d37eb0181..3ae77db8d 100644 --- a/cdvae/common/data_utils.py +++ b/cdvae/common/data_utils.py @@ -707,6 +707,7 @@ def process_one(row, niggli, primitive, graph_method, prop_list): 'mp_id': row['key'], 'cif': crystal_str, 'graph_arrays': graph_arrays, + 'energy_per_atom': atoms.info['energy'] / len(atoms) } result_dict.update(properties) return result_dict @@ -721,7 +722,7 @@ def process_one(row, niggli, primitive, graph_method, prop_list): num_cpus=num_workers) mpid_to_results = {result['mp_id']: result for result in unordered_results} - ordered_results = [mpid_to_results[df.iloc[idx]['material_id']] + ordered_results = [mpid_to_results[df.iloc[idx]['key']] for idx in range(len(df))] return ordered_results From 311b0cc07225fe2708d9d93ef0e7b943b9878197 Mon Sep 17 00:00:00 2001 From: james Date: Tue, 20 Sep 2022 22:16:00 +0100 Subject: [PATCH 3/3] Increase number of atoms to fit mini ocp set --- conf/data/ocp.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conf/data/ocp.yaml b/conf/data/ocp.yaml index 4303f7ed0..4cea38951 100644 --- a/conf/data/ocp.yaml +++ b/conf/data/ocp.yaml @@ -9,7 +9,7 @@ graph_method: crystalnn lattice_scale_method: scale_length preprocess_workers: 3 readout: mean -max_atoms: 24 +max_atoms: 240 otf_graph: false eval_model_name: carbon

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