Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
6,660 | C-102779-953-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46046000
_cell_length_b 5.90243000
_cell_length_c 9.21611000
_cell_angle_alpha 63.00507000
_cell_angle_beta 90.35646000
_cell_angle_gamma 98.73308000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 117.57840362
_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 0.46022530 0.01277212 0.18600403 1
C C1 1 0.55945776 0.43048136 0.20601229 1
C C2 1 0.27626572 0.81482028 0.69358432 1
C C3 1 0.77357305 0.81685897 0.59081322 1
C C4 1 0.12315730 0.59691814 0.19361859 1
C C5 1 0.60627953 0.55157471 0.60412372 1
C C6 1 0.53629889 0.30079570 0.08849368 1
C C7 1 0.38863342 1.06536243 0.70332194 1
C C8 1 1.04166506 0.33190176 -0.01455846 1
C C9 1 0.90047395 0.04412405 0.96398149 1
C C10 1 0.90611025 1.01775398 0.41150531 1
C C11 1 0.34545171 0.90814147 0.06187419 1
C C12 1 -0.04866656 0.91598348 0.28888152 1
C C13 1 0.46578618 0.18500400 0.38520823 1
C C14 1 0.05566468 0.42429978 0.70387281 1
C C15 1 1.12868825 0.53460907 0.81909799 1
C C16 1 0.52041974 0.52198086 0.45606106 1
C C17 1 0.45100391 0.24824160 0.52057102 1
C C18 1 -0.07199741 0.13091738 0.77799676 1
C C19 1 0.03250954 0.63547344 0.35078888 1
| -154.069023 |
4,668 | C-34621-7921-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48164000
_cell_length_b 3.66554000
_cell_length_c 5.57314000
_cell_angle_alpha 109.26915000
_cell_angle_beta 102.89635000
_cell_angle_gamma 90.01974000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.49803839
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.77983041 0.97693098 0.78175907 1
C C1 1 0.51357937 0.45019349 0.24818557 1
C C2 1 0.89718351 0.83741124 0.02332766 1
C C3 1 0.27984658 0.21565451 0.78184718 1
C C4 1 0.16544549 0.36439284 0.55711300 1
C C5 1 0.66569118 0.60291688 0.55738978 1
C C6 1 0.39706640 0.59799517 0.02311746 1
C C7 1 0.01322767 0.21061579 0.24779869 1
| -154.240789 |
2,735 | C-9588-6827-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43993000
_cell_length_b 4.18571000
_cell_length_c 8.90942000
_cell_angle_alpha 81.07770000
_cell_angle_beta 97.83016000
_cell_angle_gamma 90.00004000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 89.03059146
_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 0.56473122 0.53867124 0.99867108 1
C C1 1 0.98206328 0.24634155 0.82578192 1
C C2 1 0.44781364 1.19303475 0.75503656 1
C C3 1 0.20822583 0.04122965 0.27995210 1
C C4 1 0.36085862 0.56326934 0.55794431 1
C C5 1 1.03914489 0.42958335 0.94600779 1
C C6 1 0.61753942 0.75633918 1.10383881 1
C C7 1 0.14428661 -0.13677851 0.15767839 1
C C8 1 -0.16345411 1.07840347 0.52122589 1
C C9 1 0.85568851 0.72356035 0.54867594 1
C C10 1 0.36879780 0.20796880 0.58530669 1
C C11 1 0.74475778 0.09304731 0.35108261 1
| -154.293019 |
1,878 | C-176648-5645-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47666000
_cell_length_b 2.47622000
_cell_length_c 10.35936000
_cell_angle_alpha 89.99878000
_cell_angle_beta 96.86798000
_cell_angle_gamma 59.97505000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 54.47871358
_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 0.34005093 1.11273188 0.50781592 1
C C1 1 0.97276642 0.79645251 0.45769740 1
C C2 1 -0.09243818 0.32234044 0.85608860 1
C C3 1 0.87224465 -0.15318749 0.30752868 1
C C4 1 0.60825501 -0.02804865 0.90666373 1
C C5 1 0.44069944 1.05949082 0.65581891 1
C C6 1 0.06996521 0.24400246 0.10709074 1
C C7 1 0.70357122 0.92709958 0.05650127 1
C C8 1 0.80721914 0.37610487 0.70599093 1
C C9 1 0.17194906 1.19686258 0.25700013 1
| -154.521535 |
9,984 | C-96682-5217-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51195000
_cell_length_b 4.11256000
_cell_length_c 4.18965000
_cell_angle_alpha 60.59984000
_cell_angle_beta 72.39653000
_cell_angle_gamma 89.99210000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.36354174
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.59129895 0.24816201 0.82651269 1
C C1 1 0.78433783 -0.07687828 0.43826428 1
C C2 1 0.59109273 0.87909860 0.82659313 1
C C3 1 0.97781295 0.63613918 0.05036022 1
C C4 1 0.97780613 0.26762507 1.05003372 1
C C5 1 -0.21581179 0.59243211 0.43844266 1
| -154.230896 |
9,106 | C-130522-136-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42936000
_cell_length_b 4.07659000
_cell_length_c 5.71036000
_cell_angle_alpha 51.61211000
_cell_angle_beta 82.33568000
_cell_angle_gamma 93.14289000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.23615857
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.03710575 0.44179040 0.92675088 1
C C1 1 0.70361122 0.10897652 0.59436299 1
C C2 1 0.37018067 0.77572341 0.26200428 1
C C3 1 0.81435803 0.55305159 0.37232698 1
C C4 1 0.14805148 0.88577646 0.70376953 1
C C5 1 0.48107934 0.21931893 0.03766303 1
| -154.459694 |
3,007 | C-170884-261-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41361000
_cell_length_b 3.41434000
_cell_length_c 4.92844000
_cell_angle_alpha 69.12431000
_cell_angle_beta 69.25230000
_cell_angle_gamma 89.43918000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.74299888
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.73811759 0.44659153 0.58602379 1
C C1 1 0.30996925 0.85263451 0.08262097 1
C C2 1 0.54477754 0.25385276 0.41912907 1
C C3 1 0.20392855 0.59424634 0.41931630 1
C C4 1 0.63264530 0.19033091 0.92264642 1
C C5 1 0.80238394 0.36044411 0.08257190 1
C C6 1 0.39731044 0.78761136 0.58599962 1
C C7 1 0.14030658 0.68294318 0.92236723 1
| -154.124538 |
3,214 | C-57211-479-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47001000
_cell_length_b 6.78726000
_cell_length_c 9.47246000
_cell_angle_alpha 112.13884000
_cell_angle_beta 108.45007000
_cell_angle_gamma 87.66229000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 138.97577423
_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 0.57132335 1.02874590 0.92655559 1
C C1 1 0.46696501 0.29500769 0.15491351 1
C C2 1 1.08873466 0.62002557 0.37587043 1
C C3 1 0.14303237 0.02130367 0.44823585 1
C C4 1 0.35721388 0.77616775 0.19611069 1
C C5 1 0.59239739 0.32681260 0.41946655 1
C C6 1 0.21825236 -0.03016459 0.14338804 1
C C7 1 0.51366978 0.60246422 0.80800767 1
C C8 1 0.98268530 0.79353005 0.30294407 1
C C9 1 0.03784842 0.19128213 0.37621701 1
C C10 1 0.77060634 0.05225587 0.55769311 1
C C11 1 0.31125618 0.74632337 0.57700286 1
C C12 1 0.78711942 0.43760169 0.58988168 1
C C13 1 0.81174093 0.27140040 0.04782744 1
C C14 1 -0.09861723 0.28570784 0.68660799 1
C C15 1 0.86535015 0.87902437 0.62202066 1
C C16 1 0.54652054 0.47692520 0.32807101 1
C C17 1 0.25010080 0.58608855 0.02793578 1
C C18 1 0.71622883 0.43938410 0.97796592 1
C C19 1 0.75152383 0.10131951 0.20288433 1
C C20 1 0.10961229 0.69023321 0.90012084 1
C C21 1 0.34258232 0.57213854 0.63932893 1
C C22 1 1.11166753 0.92610236 -0.03991452 1
C C23 1 0.51432287 0.36834620 0.79122326 1
| -154.111883 |
9,867 | C-13895-3001-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49098000
_cell_length_b 3.59420000
_cell_length_c 4.35127000
_cell_angle_alpha 95.71778000
_cell_angle_beta 73.35165000
_cell_angle_gamma 110.34713000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99531498
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.00826076 0.28676340 0.24532006 1
C C1 1 0.63721097 0.54532726 0.24554668 1
C C2 1 0.53279600 -0.08400742 0.82727695 1
C C3 1 0.81899992 0.28638789 0.62176477 1
C C4 1 0.44947307 0.54526666 0.62168068 1
C C5 1 -0.07333734 0.91610691 0.03977776 1
| -154.19346 |
152 | C-148260-6843-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46136000
_cell_length_b 5.64481000
_cell_length_c 7.57178000
_cell_angle_alpha 107.28967000
_cell_angle_beta 89.99800000
_cell_angle_gamma 102.60856000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.78800763
_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 0.35256701 0.08211969 0.16328546 1
C C1 1 0.71419536 0.81717779 0.67794534 1
C C2 1 0.54761968 0.48208654 0.92504561 1
C C3 1 0.73964459 -0.13124187 0.47908911 1
C C4 1 0.91426087 0.20839576 0.20415525 1
C C5 1 0.61720660 0.61678816 0.31838530 1
C C6 1 0.13968414 0.66780473 0.69471669 1
C C7 1 0.31294117 0.01525428 0.47980733 1
C C8 1 0.44539088 0.26978845 0.53465772 1
C C9 1 0.01861720 0.41614883 0.53495149 1
C C10 1 1.20917085 0.80287665 0.08802891 1
C C11 1 1.04289217 0.46755160 0.33583605 1
C C12 1 0.40705253 0.20303990 0.84976028 1
C C13 1 0.84547902 0.07670596 0.80978141 1
C C14 1 1.11371042 0.61274916 0.88073740 1
C C15 1 0.64321500 0.67262124 0.13292315 1
| -154.214052 |
742 | C-189736-8326-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48219000
_cell_length_b 3.84872000
_cell_length_c 5.36293000
_cell_angle_alpha 135.79119000
_cell_angle_beta 90.01202000
_cell_angle_gamma 89.99464000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.72380870
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.26698752 0.22826355 1.09419395 1
C C1 1 0.26706729 0.63867682 0.09499936 1
C C2 1 0.76717480 0.87484906 0.33192286 1
C C3 1 0.76707691 0.46477459 0.33103027 1
C C4 1 0.76700325 0.43648725 0.59835074 1
C C5 1 0.26707602 0.66640703 0.82771262 1
| -154.156773 |
4,380 | C-193913-8104-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49442000
_cell_length_b 4.13408000
_cell_length_c 6.40314000
_cell_angle_alpha 71.10078000
_cell_angle_beta 78.79473000
_cell_angle_gamma 90.00804000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.13774512
_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 0.69957160 0.60502190 0.53195320 1
C C1 1 0.58932962 0.31481460 0.74849313 1
C C2 1 0.58984567 0.67944081 0.74796402 1
C C3 1 0.26917852 0.67341936 0.39354428 1
C C4 1 0.34938495 1.04286728 0.23257616 1
C C5 1 1.03781881 0.12739855 0.85129971 1
C C6 1 0.34946362 0.46475456 0.23223123 1
C C7 1 1.03830768 0.76341223 0.85085817 1
C C8 1 -0.07972278 0.50941338 0.08895487 1
C C9 1 -0.07993619 0.14168053 0.08950903 1
| -154.153509 |
879 | C-136245-2409-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49034000
_cell_length_b 3.59257000
_cell_length_c 4.35537000
_cell_angle_alpha 84.29167000
_cell_angle_beta 73.34180000
_cell_angle_gamma 69.71907000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01658209
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.89672033 0.33077068 0.68890465 1
C C1 1 0.34003316 0.07158435 0.06467280 1
C C2 1 0.71025685 0.33061261 0.06472650 1
C C3 1 0.52715184 1.07160744 0.68861770 1
C C4 1 0.81472703 0.70085777 0.48295446 1
C C5 1 0.42184699 0.70055254 0.27057928 1
| -154.196736 |
2,137 | C-53846-6643-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48264000
_cell_length_b 3.74676000
_cell_length_c 3.84054000
_cell_angle_alpha 90.00217000
_cell_angle_beta 89.98549000
_cell_angle_gamma 89.99485000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.72414967
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.74889523 -0.01356543 0.34876096 1
C C1 1 0.74872741 0.71896282 0.05473485 1
C C2 1 0.24882655 0.21500492 0.34870454 1
C C3 1 0.74895119 0.71915511 0.64317255 1
C C4 1 0.24885115 0.48263687 0.05431979 1
C C5 1 0.24903097 0.48262450 0.64335430 1
| -154.151599 |
5,162 | C-92148-9593-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46742000
_cell_length_b 3.38302000
_cell_length_c 5.24467000
_cell_angle_alpha 89.62679000
_cell_angle_beta 89.98195000
_cell_angle_gamma 111.36786000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.76860967
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.04294550 0.85781627 0.03641853 1
C C1 1 1.10906978 0.15599680 0.51116825 1
C C2 1 0.14248355 0.23150373 0.23670678 1
C C3 1 0.73187273 0.41081471 0.11161904 1
C C4 1 0.58705224 0.11124523 0.63616095 1
C C5 1 0.54661289 1.03661377 0.91107805 1
| -154.159468 |
4,742 | C-102881-6389-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43195000
_cell_length_b 3.88005000
_cell_length_c 6.85013000
_cell_angle_alpha 106.04015000
_cell_angle_beta 68.96107000
_cell_angle_gamma 89.87075000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.60865418
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.42590053 0.33890769 0.69254142 1
C C1 1 0.25714816 0.17519052 0.86052167 1
C C2 1 0.75714816 0.67519052 0.36052167 1
C C3 1 0.67590283 0.08891362 -0.05745494 1
C C4 1 0.17590283 0.58891362 0.44254506 1
C C5 1 0.92590053 0.83890769 0.19254142 1
C C6 1 0.50714586 0.92518458 1.11051803 1
C C7 1 1.00714586 0.42518458 0.61051803 1
| -154.466313 |
2,398 | C-176646-2657-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47841000
_cell_length_b 2.47855000
_cell_length_c 6.78084000
_cell_angle_alpha 111.42561000
_cell_angle_beta 68.57226000
_cell_angle_gamma 120.02456000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.69956927
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.69066460 0.43647456 0.62387239 1
C C1 1 0.52404813 0.60013970 0.87128899 1
C C2 1 0.96523003 0.15451874 0.20567862 1
C C3 1 1.07884446 1.04673501 0.54042483 1
C C4 1 0.24283878 0.87727081 0.28959924 1
C C5 1 0.13399461 0.98827749 0.95477183 1
| -154.530512 |
3,436 | C-134177-945-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52303000
_cell_length_b 4.30730000
_cell_length_c 4.82210000
_cell_angle_alpha 75.41218000
_cell_angle_beta 66.38023000
_cell_angle_gamma 85.32120000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.45486410
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.68544695 0.06562875 0.47199049 1
C C1 1 -0.14858251 1.24425889 0.13210709 1
C C2 1 0.10379525 -0.13469487 0.59272519 1
C C3 1 0.66079961 0.34727046 0.62437379 1
C C4 1 0.63211792 0.57776446 0.16289404 1
C C5 1 0.24249777 0.54749752 0.50367927 1
C C6 1 0.71387984 0.83471069 0.93297850 1
C C7 1 0.49413588 0.16805181 0.96452542 1
| -154.097288 |
3,882 | C-41312-2882-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45437000
_cell_length_b 2.53267000
_cell_length_c 6.86046000
_cell_angle_alpha 82.12157000
_cell_angle_beta 69.96442000
_cell_angle_gamma 92.87049000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.46995966
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.41791081 0.46209089 0.04648424 1
C C1 1 0.36441057 0.17246821 0.60530899 1
C C2 1 0.25593811 0.62883838 0.70914829 1
C C3 1 1.02337784 0.52026844 0.93967213 1
C C4 1 0.20005847 0.34149343 0.26799527 1
C C5 1 0.59517871 0.28256225 0.37484398 1
| -154.075137 |
4,138 | C-72732-3061-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47822000
_cell_length_b 2.47782000
_cell_length_c 6.31180000
_cell_angle_alpha 78.65453000
_cell_angle_beta 89.98912000
_cell_angle_gamma 59.96606000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67712201
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.27367046 0.46499330 0.38770259 1
C C1 1 0.19109768 0.63154352 0.13998966 1
C C2 1 0.49589365 0.02196501 1.05624332 1
C C3 1 0.41040101 0.19083274 0.80527617 1
C C4 1 0.96748797 1.07657588 0.47102803 1
C C5 1 0.04920983 0.91255775 0.72177963 1
| -154.526772 |
1,409 | C-13889-6847-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46912000
_cell_length_b 5.18485000
_cell_length_c 3.23518000
_cell_angle_alpha 89.10812000
_cell_angle_beta 67.50648000
_cell_angle_gamma 90.00366000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.26050466
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.00035668 0.38399877 0.60063296 1
C C1 1 0.50764089 0.97514857 0.59045049 1
C C2 1 1.00722011 0.12788472 0.59110252 1
C C3 1 0.32276098 0.75475813 0.95816031 1
C C4 1 0.49993005 0.53682217 0.60151297 1
C C5 1 0.68517890 0.75594124 0.23432744 1
| -154.256239 |
2,282 | C-176648-5645-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51668000
_cell_length_b 4.41866000
_cell_length_c 5.38287000
_cell_angle_alpha 80.30035000
_cell_angle_beta 84.16362000
_cell_angle_gamma 78.78272000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.72932767
_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 0.67982378 0.29638319 0.37180018 1
C C1 1 1.07528095 0.50279878 0.95981029 1
C C2 1 0.11855981 0.23465986 0.80760160 1
C C3 1 0.90302043 -0.04248223 0.30720962 1
C C4 1 0.48803412 0.88536426 0.15788819 1
C C5 1 0.64875156 1.04213105 0.87920808 1
C C6 1 0.12357468 0.37344174 0.51954015 1
C C7 1 -0.01432313 0.71854068 0.53246249 1
C C8 1 0.57020343 0.53155813 0.12484029 1
C C9 1 -0.08701393 0.77138844 0.76572179 1
| -154.109008 |
4,880 | C-152554-2594-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48102000
_cell_length_b 3.68973000
_cell_length_c 4.84697000
_cell_angle_alpha 111.57128000
_cell_angle_beta 104.86093000
_cell_angle_gamma 109.65331000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00791793
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.63899360 0.38766639 0.73490868 1
C C1 1 0.36528148 0.91454100 0.65999353 1
C C2 1 0.34916792 0.67572206 0.86623853 1
C C3 1 0.67801035 -0.03008678 0.23152600 1
C C4 1 0.66195886 0.73105523 0.43803142 1
C C5 1 0.38679808 0.25736119 0.36234994 1
| -154.310857 |
202 | C-152599-7664-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46323000
_cell_length_b 3.39722000
_cell_length_c 5.29624000
_cell_angle_alpha 94.44515000
_cell_angle_beta 89.99316000
_cell_angle_gamma 111.24972000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.16342609
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.78573344 0.10915936 0.57596782 1
C C1 1 0.60836075 0.75481266 0.77173922 1
C C2 1 1.01380970 0.56454668 0.64573208 1
C C3 1 0.63533669 0.81867186 0.04785401 1
C C4 1 0.15057043 0.84966178 0.17410454 1
C C5 1 0.18976770 0.91793136 0.45016603 1
| -154.163025 |
3,955 | C-9592-5537-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46308000
_cell_length_b 4.24907000
_cell_length_c 4.24835000
_cell_angle_alpha 100.39247000
_cell_angle_beta 89.98090000
_cell_angle_gamma 89.97901000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.73297505
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.04313844 0.24906542 0.61252362 1
C C1 1 0.67419934 0.77670118 0.77447326 1
C C2 1 0.42402723 0.26354734 0.12434670 1
C C3 1 1.17432278 0.61289191 0.61052062 1
C C4 1 0.54313422 0.14114974 0.77223995 1
C C5 1 0.30162083 0.61517695 0.24661460 1
C C6 1 0.92396440 0.12711100 0.26088252 1
C C7 1 0.80152535 0.77488685 0.13882193 1
| -154.236723 |
7,588 | C-57137-3912-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48394000
_cell_length_b 3.82500000
_cell_length_c 6.93606000
_cell_angle_alpha 48.09344000
_cell_angle_beta 79.67779000
_cell_angle_gamma 71.02262000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.31161630
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.51079233 0.16449769 0.07231103 1
C C1 1 0.72283284 0.68016500 0.12899440 1
C C2 1 0.33480959 0.35129281 0.23516522 1
C C3 1 0.99901900 0.62950491 0.62811793 1
C C4 1 0.96282880 0.42416176 0.90740569 1
C C5 1 0.76129697 0.88547389 0.84966581 1
C C6 1 0.38726211 0.95815692 0.52175578 1
C C7 1 0.21337596 0.14484472 0.68463555 1
| -154.22097 |
7,959 | C-9626-8169-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48516000
_cell_length_b 4.78153000
_cell_length_c 4.67935000
_cell_angle_alpha 87.75296000
_cell_angle_beta 105.44448000
_cell_angle_gamma 121.31203000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.45650089
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.10244807 0.82630485 0.80254957 1
C C1 1 0.85211769 0.36186950 0.23063877 1
C C2 1 0.47497540 0.65635134 0.88832867 1
C C3 1 0.72215212 0.11972035 0.45793415 1
C C4 1 0.06105531 0.30091821 0.77202220 1
C C5 1 0.51508522 0.18222976 0.91641349 1
C C6 1 -0.00184354 0.89396265 0.46080077 1
C C7 1 0.57681634 0.58791395 0.22892588 1
| -154.366246 |
1,979 | C-9616-927-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88363000
_cell_length_b 4.23018000
_cell_length_c 6.02965000
_cell_angle_alpha 81.51849000
_cell_angle_beta 88.18390000
_cell_angle_gamma 72.77479000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 93.57261632
_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 0.87859694 0.82973020 0.32720854 1
C C1 1 0.25563646 0.23894381 0.75098174 1
C C2 1 0.54835040 0.58325399 0.89778778 1
C C3 1 0.60346281 1.00435569 0.15738311 1
C C4 1 0.22798450 0.59394014 0.73447912 1
C C5 1 0.67584259 0.09649714 0.74179670 1
C C6 1 0.12887907 0.13690205 0.99022360 1
C C7 1 0.74005535 0.20015242 0.96246071 1
C C8 1 0.80805672 0.73642274 0.74491325 1
C C9 1 0.23467472 0.59243272 0.26790445 1
C C10 1 0.08894916 0.04550462 0.40919856 1
C C11 1 0.93329036 0.25073176 0.58724413 1
C C12 1 0.39224407 0.78812141 0.07682457 1
C C13 1 0.24689124 0.24126562 0.21785633 1
C C14 1 0.74178420 0.63450839 0.52252647 1
C C15 1 0.35330930 0.69710140 0.49478564 1
| -154.148158 |
6,114 | C-41270-7708-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43215000
_cell_length_b 3.21444000
_cell_length_c 6.41411000
_cell_angle_alpha 66.92198000
_cell_angle_beta 78.97808000
_cell_angle_gamma 72.68932000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.88397626
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.77735091 1.01144161 0.19977565 1
C C1 1 0.88666624 0.01393760 0.97756192 1
C C2 1 0.55350245 0.01394823 0.64411122 1
C C3 1 1.11051470 0.01143098 0.53322636 1
C C4 1 0.44361388 0.01213776 0.86621907 1
C C5 1 0.22040326 1.01324145 0.31111850 1
| -154.455837 |
4,723 | C-96698-840-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48153000
_cell_length_b 3.68861000
_cell_length_c 4.89422000
_cell_angle_alpha 67.06393000
_cell_angle_beta 59.54429000
_cell_angle_gamma 70.34506000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01637669
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.52657911 0.45315358 0.14721641 1
C C1 1 0.21177413 0.93608400 0.71888329 1
C C2 1 0.23538343 0.29615074 1.01649818 1
C C3 1 0.48601125 0.53791981 0.64389623 1
C C4 1 0.51008280 0.89831762 -0.05934561 1
C C5 1 0.19584078 0.38131976 0.51257440 1
| -154.310338 |
4,800 | C-136243-305-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48117000
_cell_length_b 3.68822000
_cell_length_c 4.22187000
_cell_angle_alpha 74.99798000
_cell_angle_beta 89.98995000
_cell_angle_gamma 70.33205000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97986818
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.29258551 0.69355151 0.50911476 1
C C1 1 0.51748463 0.24734979 0.71592440 1
C C2 1 0.03786206 0.20680502 0.93746809 1
C C3 1 0.71384202 0.85068793 0.63961410 1
C C4 1 0.83844828 0.60393661 0.01353840 1
C C5 1 0.26031649 0.76042314 0.14430735 1
| -154.311283 |
1,733 | C-9586-1605-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30868000
_cell_length_b 3.78706000
_cell_length_c 3.92298000
_cell_angle_alpha 91.94518000
_cell_angle_beta 74.22866000
_cell_angle_gamma 84.07459000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.95354117
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.72791162 0.22855739 -0.02893792 1
C C1 1 0.67517711 0.17470651 0.62017584 1
C C2 1 1.02547648 0.89391528 0.02046076 1
C C3 1 1.10551840 0.04029521 0.37975549 1
C C4 1 0.54179829 0.52138634 0.46015371 1
C C5 1 0.30236857 0.34965682 0.23495400 1
C C6 1 0.92768550 0.53167181 0.12670701 1
C C7 1 0.35490193 0.88519223 0.63708150 1
| -154.077318 |
7,352 | C-96676-423-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44938000
_cell_length_b 5.22534000
_cell_length_c 5.96565000
_cell_angle_alpha 112.76386000
_cell_angle_beta 114.19380000
_cell_angle_gamma 90.02712000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.06328997
_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 0.54673579 0.79712936 0.23002397 1
C C1 1 0.69142574 0.73175933 0.87438415 1
C C2 1 0.23178756 0.58639816 0.91554683 1
C C3 1 0.66830295 0.39272653 0.35072141 1
C C4 1 0.45766097 0.82173849 0.64067276 1
C C5 1 0.12116969 1.27704086 0.80506090 1
C C6 1 0.78066940 0.70616271 0.46322370 1
C C7 1 1.00546705 -0.05817973 0.18817109 1
C C8 1 0.11731436 0.25151005 0.29897658 1
C C9 1 0.56788111 0.13542652 0.75258541 1
| -154.202955 |
5,386 | C-157721-7325-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42983000
_cell_length_b 5.73439000
_cell_length_c 6.27664000
_cell_angle_alpha 56.55205000
_cell_angle_beta 92.46103000
_cell_angle_gamma 99.56696000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.83138339
_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 0.83216044 0.15820860 0.21718356 1
C C1 1 0.22921883 0.95794671 0.01757932 1
C C2 1 0.43241780 0.35781021 0.41776733 1
C C3 1 0.03025976 0.55827295 0.61714612 1
C C4 1 0.76460719 0.02655062 1.08281997 1
C C5 1 0.62772591 0.75670036 0.81835973 1
C C6 1 0.36645066 0.22578511 0.28333753 1
C C7 1 0.16166951 -0.17501343 0.88406772 1
C C8 1 0.96551466 0.42588227 0.48348536 1
C C9 1 0.56287723 0.62568961 0.68324317 1
| -154.458495 |
1,213 | C-40093-9787-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46688000
_cell_length_b 3.37264000
_cell_length_c 5.77327000
_cell_angle_alpha 81.88221000
_cell_angle_beta 64.88552000
_cell_angle_gamma 68.83328000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.55367697
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.03478014 0.71941352 0.25638972 1
C C1 1 0.86885261 0.84926498 0.85811570 1
C C2 1 0.26995418 0.79945917 -0.01784679 1
C C3 1 0.10536162 0.92292394 0.58330616 1
C C4 1 0.49770538 0.54281428 0.38143107 1
C C5 1 0.64199107 0.09844751 0.45839604 1
| -154.152111 |
3,828 | C-41262-9862-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95001000
_cell_length_b 4.79928000
_cell_length_c 5.20417000
_cell_angle_alpha 56.49677000
_cell_angle_beta 74.50710000
_cell_angle_gamma 60.61235000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.67832499
_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 -0.08752377 0.12052624 0.60805878 1
C C1 1 0.91253350 0.61210982 0.60791662 1
C C2 1 0.15646827 0.97225024 0.84949071 1
C C3 1 -0.22495657 0.50313793 0.47266399 1
C C4 1 0.78503891 -0.00688439 0.48427451 1
C C5 1 0.15557194 0.27878005 0.84884505 1
C C6 1 0.52531321 0.25805997 0.21478837 1
C C7 1 0.39883667 0.13039304 0.09076965 1
C C8 1 0.53569922 0.74791070 0.22625360 1
C C9 1 0.39881803 0.63882461 0.09082211 1
| -154.168991 |
4,645 | C-106833-6336-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06081000
_cell_length_b 2.48758000
_cell_length_c 5.29327000
_cell_angle_alpha 90.05362000
_cell_angle_beta 121.47218000
_cell_angle_gamma 89.99569000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.60458111
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.95761865 0.34353388 1.00736487 1
C C1 1 0.38369594 0.34324758 0.23225653 1
C C2 1 0.72732979 0.84368013 1.00228356 1
C C3 1 0.37162723 0.84360729 0.65462439 1
C C4 1 0.45844335 0.34338893 0.54014915 1
C C5 1 0.96897672 0.84331415 0.58471953 1
C C6 1 0.61403365 -0.15681209 0.23748844 1
C C7 1 0.88194606 0.34342413 0.69911705 1
| -154.361658 |
3,594 | C-189734-3200-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43000000
_cell_length_b 2.42992000
_cell_length_c 8.48790000
_cell_angle_alpha 81.21502000
_cell_angle_beta 88.34702000
_cell_angle_gamma 59.99115000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.82469274
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.13921110 0.55042552 0.72869021 1
C C1 1 0.43838492 1.03345315 0.39574138 1
C C2 1 0.35830533 0.21104276 0.07003439 1
C C3 1 0.77199135 0.36659332 0.39577692 1
C C4 1 0.47215268 -0.11582487 0.72814891 1
C C5 1 1.02523102 0.87745791 0.06985659 1
| -154.456438 |
6,990 | C-130509-1794-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48768000
_cell_length_b 4.30670000
_cell_length_c 4.30483000
_cell_angle_alpha 59.99349000
_cell_angle_beta 73.20046000
_cell_angle_gamma 54.70242000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.59670081
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.91450012 0.26082270 0.77363398 1
C C1 1 0.66447485 0.67763747 0.44016772 1
C C2 1 -0.08549988 0.92748936 0.44030064 1
C C3 1 0.66447485 0.01097080 0.77350106 1
C C4 1 -0.08549988 0.59415603 1.10696731 1
C C5 1 0.66447485 0.34430414 0.10683439 1
| -154.545526 |
4,397 | C-53852-3564-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40110000
_cell_length_b 4.44309000
_cell_length_c 5.25565000
_cell_angle_alpha 50.08819000
_cell_angle_beta 83.65874000
_cell_angle_gamma 68.58136000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 55.85117301
_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 0.53059463 -0.04403797 0.57856643 1
C C1 1 0.34813472 0.36885418 0.92909653 1
C C2 1 0.74664946 0.24818796 0.79426084 1
C C3 1 0.01764873 0.80303354 0.06144675 1
C C4 1 0.41613964 0.68235071 -0.07329898 1
C C5 1 0.59088052 0.33635816 0.49114455 1
C C6 1 0.17269774 0.71517337 0.36457043 1
C C7 1 0.94874918 0.57706733 0.66323274 1
C C8 1 0.23342054 0.09526016 0.27707375 1
C C9 1 0.81498084 0.47429786 0.19237096 1
| -154.285627 |
8,356 | C-142803-3273-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48274000
_cell_length_b 5.22764000
_cell_length_c 6.35575000
_cell_angle_alpha 77.59247000
_cell_angle_beta 106.40273000
_cell_angle_gamma 69.16000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.23082837
_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 0.44899493 0.02913128 0.73827272 1
C C1 1 0.29464563 0.66188371 0.64153999 1
C C2 1 0.15075035 0.84218310 0.79514957 1
C C3 1 0.36425967 1.05381350 0.29628996 1
C C4 1 1.10471438 0.09903851 1.04254647 1
C C5 1 0.04231033 0.85437836 0.38042725 1
C C6 1 0.41416999 0.20764485 0.90091428 1
C C7 1 0.35054679 0.32776366 0.37259768 1
C C8 1 0.99647428 0.29494578 0.52190619 1
C C9 1 0.04882298 0.65090914 0.21017541 1
C C10 1 0.36599684 0.76432766 0.06474292 1
C C11 1 0.96934602 0.47878215 0.67952695 1
| -154.166725 |
8,920 | C-9636-6240-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44297000
_cell_length_b 4.19361000
_cell_length_c 6.50268000
_cell_angle_alpha 71.33405000
_cell_angle_beta 100.80682000
_cell_angle_gamma 89.99082000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 61.86588107
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.75356829 0.90025879 0.70240859 1
C C1 1 0.29825235 1.00829507 0.79277803 1
C C2 1 0.62714149 -0.01683799 0.45792811 1
C C3 1 0.41583429 0.92839956 0.03688670 1
C C4 1 0.07296160 -0.02349498 0.35205656 1
C C5 1 0.96881203 -0.06371906 0.14247315 1
C C6 1 0.28378564 0.37306745 0.75294950 1
C C7 1 0.77705272 0.53586886 0.74053696 1
| -154.226598 |
370 | C-73657-5503-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45150000
_cell_length_b 3.45150000
_cell_length_c 6.53164000
_cell_angle_alpha 78.63829000
_cell_angle_beta 78.63202000
_cell_angle_gamma 76.17598000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 73.15019443
_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 0.97836997 -0.04399037 0.73764957 1
C C1 1 0.86974958 0.18541719 0.52302619 1
C C2 1 0.63547381 -0.05034829 0.41760470 1
C C3 1 0.62848570 0.61993768 0.09044606 1
C C4 1 0.25713100 0.57142867 0.71448107 1
C C5 1 0.83384008 0.21113965 0.02684314 1
C C6 1 0.19792875 0.19172432 0.85033748 1
C C7 1 0.86455892 0.83985734 0.20285835 1
C C8 1 0.24742569 0.24046435 0.37908269 1
C C9 1 0.60648007 0.98442218 0.91403231 1
C C10 1 0.57960112 0.57322280 0.56237120 1
C C11 1 0.24938741 0.56182219 0.22658883 1
| -154.117573 |
3,372 | C-76032-8953-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45747000
_cell_length_b 3.66253000
_cell_length_c 6.48249000
_cell_angle_alpha 79.43146000
_cell_angle_beta 79.07483000
_cell_angle_gamma 109.59230000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.01259961
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.95197575 0.73752398 0.30053568 1
C C1 1 0.06577878 0.25327719 0.58491207 1
C C2 1 0.24318380 0.18342128 0.16232781 1
C C3 1 0.77967388 0.34161020 0.24863015 1
C C4 1 0.35957133 0.69997880 0.44689031 1
C C5 1 0.92985836 0.21568237 0.82171955 1
C C6 1 0.53140068 1.09636529 0.49791864 1
C C7 1 0.37760452 0.21624819 0.92607318 1
| -154.283241 |
6,754 | C-40091-1213-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45639000
_cell_length_b 3.61989000
_cell_length_c 3.97948000
_cell_angle_alpha 108.19702000
_cell_angle_beta 99.34560000
_cell_angle_gamma 99.34002000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.45139827
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.31857174 0.54631073 0.56095629 1
C C1 1 0.32035684 0.16614250 0.56263946 1
C C2 1 1.01634903 0.51241321 0.25353850 1
C C3 1 0.82166778 0.10429834 0.06001658 1
C C4 1 1.01469360 -0.10738217 0.25185376 1
C C5 1 0.51323671 0.95440559 0.75460192 1
| -154.146645 |
9,360 | C-47652-4449-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43220000
_cell_length_b 4.20249000
_cell_length_c 6.04575000
_cell_angle_alpha 110.29286000
_cell_angle_beta 98.98060000
_cell_angle_gamma 90.00355000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.15131941
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.19525854 0.61851284 0.67410085 1
C C1 1 0.69533964 0.78576300 0.67409931 1
C C2 1 0.94504324 0.32187815 0.17405433 1
C C3 1 0.19533964 0.28576300 0.67409931 1
C C4 1 0.69525854 0.11851284 0.67410085 1
C C5 1 0.44496214 0.15462799 0.17405587 1
C C6 1 0.44504324 0.82187815 0.17405433 1
C C7 1 -0.05503786 0.65462799 0.17405587 1
| -154.451815 |
5,918 | C-189700-5976-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38277000
_cell_length_b 2.46366000
_cell_length_c 6.15876000
_cell_angle_alpha 101.57810000
_cell_angle_beta 111.79595000
_cell_angle_gamma 111.18249000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.97917252
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.16245884 0.21624919 0.95170559 1
C C1 1 0.87010325 0.37027433 0.55079176 1
C C2 1 0.36560585 0.45564705 0.22671358 1
C C3 1 0.30650726 -0.01076645 0.35219708 1
C C4 1 0.92815665 0.83624060 0.42492328 1
C C5 1 0.07508976 0.60998638 0.82584311 1
| -154.163322 |
9,506 | C-13935-8914-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30210000
_cell_length_b 3.36131000
_cell_length_c 8.20156000
_cell_angle_alpha 79.65268000
_cell_angle_beta 112.70221000
_cell_angle_gamma 85.96545000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 81.62921966
_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 0.36471399 0.91998066 0.67010918 1
C C1 1 0.40920391 0.37196127 0.96126675 1
C C2 1 -0.51378283 1.19965731 0.37258892 1
C C3 1 0.00244825 0.28104878 0.65906447 1
C C4 1 1.13976039 0.42938465 1.19051140 1
C C5 1 1.07955482 0.05999879 0.96209714 1
C C6 1 0.84207213 0.84267864 0.37260625 1
C C7 1 0.35143196 0.66015286 1.07060578 1
C C8 1 0.73997609 0.15685522 0.76780732 1
C C9 1 0.80111867 0.76797827 0.19034815 1
C C10 1 0.86322997 0.15365228 0.08167659 1
C C11 1 0.32398938 0.87104993 0.48120777 1
C C12 1 0.37825569 0.49236555 0.76744603 1
C C13 1 0.67493149 0.51793839 0.47688394 1
| -154.289275 |
1,603 | C-72734-9855-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35709000
_cell_length_b 4.44656000
_cell_length_c 6.09789000
_cell_angle_alpha 88.22159000
_cell_angle_beta 92.57863000
_cell_angle_gamma 62.83310000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.76593761
_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 -0.19754256 0.67389861 0.60582078 1
C C1 1 0.27742466 0.54549549 0.71375272 1
C C2 1 0.73161139 0.85157411 0.38568796 1
C C3 1 0.22430588 0.58383148 0.27456630 1
C C4 1 0.38075458 0.85122088 0.21522358 1
C C5 1 0.94960089 0.18074358 0.17733855 1
C C6 1 0.04343286 0.12956447 0.79046716 1
C C7 1 0.73045414 0.35263118 0.59643095 1
C C8 1 0.64855010 0.78047869 0.00814773 1
C C9 1 0.28215191 0.32368912 0.89532200 1
C C10 1 0.66131757 0.23671836 0.37472038 1
C C11 1 0.43216845 0.79678162 0.77852931 1
C C12 1 0.75042560 0.08710958 0.97176603 1
C C13 1 1.03629433 0.46904543 0.08882975 1
| -154.151731 |
3,984 | C-170366-7168-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47953000
_cell_length_b 3.68758000
_cell_length_c 4.83829000
_cell_angle_alpha 57.42296000
_cell_angle_beta 75.18276000
_cell_angle_gamma 70.33153000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.94848234
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.40126281 -0.00375288 0.12947590 1
C C1 1 0.18076298 0.23556655 0.33573444 1
C C2 1 0.66137079 1.05271991 0.55789209 1
C C3 1 0.86139119 0.57929862 0.63337139 1
C C4 1 0.43986753 0.29157565 0.76432504 1
C C5 1 0.97971690 0.70853335 0.26046743 1
| -154.303979 |
7,220 | C-92140-8673-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72794000
_cell_length_b 6.40306000
_cell_length_c 5.57928000
_cell_angle_alpha 66.98604000
_cell_angle_beta 54.61317000
_cell_angle_gamma 66.66424000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.23206259
_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 0.35010841 0.65648705 -0.08526016 1
C C1 1 0.98888595 0.46858447 0.46537833 1
C C2 1 0.24694452 0.23851845 0.43572105 1
C C3 1 1.02232722 0.66784957 0.23226840 1
C C4 1 -0.21866099 0.21473800 0.92714740 1
C C5 1 0.38454428 0.85566205 0.68156435 1
C C6 1 0.12688377 0.08541346 0.71094737 1
C C7 1 0.67591231 0.45651627 0.78997486 1
C C8 1 0.59213711 0.10906806 0.21960348 1
C C9 1 0.69697662 0.86732802 0.35714813 1
| -154.1458 |
6,876 | C-170368-1522-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48097000
_cell_length_b 3.68813000
_cell_length_c 4.22085000
_cell_angle_alpha 104.99212000
_cell_angle_beta 89.92847000
_cell_angle_gamma 109.66268000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97478074
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.35130365 0.87078235 0.18621003 1
C C1 1 0.92979032 1.02795966 1.05565375 1
C C2 1 0.67048480 0.51405910 0.48394274 1
C C3 1 -0.10767140 -0.04011638 0.69059644 1
C C4 1 0.15048771 0.47348050 0.26229148 1
C C5 1 0.47064951 0.11648117 0.55983635 1
| -154.309915 |
1,417 | C-57189-1444-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34399000
_cell_length_b 6.72809000
_cell_length_c 7.06656000
_cell_angle_alpha 100.78227000
_cell_angle_beta 100.06352000
_cell_angle_gamma 101.74869000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 149.11824432
_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 1.18061060 0.49005362 0.04989877 1
C C1 1 0.15048176 0.36432307 0.37744393 1
C C2 1 0.52525103 0.17702904 0.87108093 1
C C3 1 0.56831793 0.83736646 0.21082180 1
C C4 1 0.81362701 0.76314602 0.06519976 1
C C5 1 0.55428001 0.50655363 0.51841179 1
C C6 1 0.79229017 0.47576538 0.35319577 1
C C7 1 0.95731310 0.98855888 1.02969095 1
C C8 1 0.77396870 1.00542377 0.83018582 1
C C9 1 1.15157773 0.69515745 0.17207719 1
C C10 1 -0.15629249 0.49697472 0.70636871 1
C C11 1 1.04656836 0.68452608 0.36550552 1
C C12 1 0.74015368 0.40397323 0.87732306 1
C C13 1 -0.22767129 0.82949318 0.41248175 1
C C14 1 0.38590882 0.83573398 0.71040227 1
C C15 1 0.70520183 0.05425601 0.18416242 1
C C16 1 0.49143766 0.57194964 0.93348838 1
C C17 1 0.39415916 0.15070410 0.07697374 1
C C18 1 -0.00608383 0.04090676 0.51496163 1
C C19 1 0.45467431 0.72567802 0.51395130 1
C C20 1 -0.02599374 0.15853571 0.38338596 1
C C21 1 0.14113747 0.03285814 0.71988317 1
C C22 1 0.21675765 0.64094484 0.77868831 1
C C23 1 0.36483347 0.36312997 0.19157889 1
| -154.072394 |
7,785 | C-170910-1502-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42941000
_cell_length_b 2.61241000
_cell_length_c 8.97689000
_cell_angle_alpha 71.01338000
_cell_angle_beta 81.77118000
_cell_angle_gamma 89.67803000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.26751390
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.64103690 0.26590320 0.14888363 1
C C1 1 0.26952481 -0.31412412 0.90223664 1
C C2 1 0.52546626 0.45325933 0.40022702 1
C C3 1 0.55503611 1.03856501 0.32297349 1
C C4 1 0.89619775 1.10653523 0.65565978 1
C C5 1 0.18392764 0.39873385 0.06786269 1
C C6 1 0.81011445 0.82828937 0.82163542 1
C C7 1 0.43961348 0.23347812 0.57414633 1
| -154.123873 |
3,557 | C-13919-5282-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68795000
_cell_length_b 2.48142000
_cell_length_c 4.22003000
_cell_angle_alpha 90.00017000
_cell_angle_beta 105.00559000
_cell_angle_gamma 109.64425000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.96984815
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.12479771 0.52124439 0.03975479 1
C C1 1 0.67857440 0.29706184 0.83325895 1
C C2 1 0.19175218 0.55182821 0.40439301 1
C C3 1 0.63792897 0.77653630 0.61115680 1
C C4 1 0.28124545 1.09950396 0.90903061 1
C C5 1 0.03442399 -0.02693389 0.53467834 1
| -154.311063 |
3,241 | C-134177-945-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98223000
_cell_length_b 4.78447000
_cell_length_c 4.82732000
_cell_angle_alpha 120.16302000
_cell_angle_beta 90.38789000
_cell_angle_gamma 106.94124000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.98204097
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.95885158 0.59827095 0.72078467 1
C C1 1 0.34906867 0.89853108 0.87025130 1
C C2 1 0.58949690 0.89400657 0.36833231 1
C C3 1 0.74658350 0.42388609 0.38387429 1
C C4 1 0.55937015 0.07260897 0.20728988 1
C C5 1 0.71016814 0.60084090 0.22156428 1
C C6 1 0.55949004 0.07241507 0.70778561 1
C C7 1 0.74732082 0.42402486 0.88319655 1
| -154.12501 |
8,464 | C-80182-7828-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28598000
_cell_length_b 4.14787000
_cell_length_c 4.14997000
_cell_angle_alpha 69.22661000
_cell_angle_beta 102.72261000
_cell_angle_gamma 77.23381000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.73501662
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.15026604 0.54255478 0.73504587 1
C C1 1 0.74843326 0.89328928 0.07278480 1
C C2 1 0.74817686 0.20601906 0.38351320 1
C C3 1 0.77275173 0.54429811 0.42216183 1
C C4 1 0.77208883 0.85686783 0.73294651 1
C C5 1 1.08827252 0.03002207 0.24761836 1
C C6 1 0.43234889 0.71993813 0.55847447 1
C C7 1 0.36995308 1.20771795 0.07058376 1
| -154.158891 |
8,193 | C-90829-2589-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47500000
_cell_length_b 3.69696000
_cell_length_c 6.41434000
_cell_angle_alpha 70.06696000
_cell_angle_beta 78.85786000
_cell_angle_gamma 90.00241000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.99652958
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.77939394 0.34316636 0.85945427 1
C C1 1 1.02320431 0.54054507 0.37028799 1
C C2 1 0.34622192 0.40714842 0.72574709 1
C C3 1 0.68805963 0.53055972 0.04317368 1
C C4 1 0.11605278 0.94636419 0.18572343 1
C C5 1 0.68734314 0.93724552 1.04413581 1
C C6 1 1.11583082 0.35332225 0.18673522 1
C C7 1 0.45547128 0.47659537 0.50456361 1
| -154.214201 |
8,406 | C-126185-1493-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47514000
_cell_length_b 4.24887000
_cell_length_c 3.72192000
_cell_angle_alpha 116.00259000
_cell_angle_beta 90.00774000
_cell_angle_gamma 89.99502000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.17959646
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.54292679 0.10635694 0.71504294 1
C C1 1 0.54313264 0.82859991 0.87196274 1
C C2 1 0.04292340 0.60547243 0.26028117 1
C C3 1 1.04293606 0.32765744 0.82526795 1
C C4 1 0.04308009 0.60582700 0.66902140 1
C C5 1 0.54286892 0.82837509 0.28056430 1
| -154.290976 |
1,287 | C-126143-7642-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47253000
_cell_length_b 5.52388000
_cell_length_c 6.72536000
_cell_angle_alpha 99.33695000
_cell_angle_beta 100.59866000
_cell_angle_gamma 90.08469000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 89.04496631
_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 0.06204717 0.53997505 0.77176178 1
C C1 1 -0.23790524 1.01649403 0.16078762 1
C C2 1 0.95860113 0.50355684 0.56326936 1
C C3 1 1.01928518 0.04395214 0.67388616 1
C C4 1 0.81492039 0.80652684 0.27260747 1
C C5 1 -0.37476542 0.60761340 0.89596986 1
C C6 1 0.24797303 0.16171865 0.13270982 1
C C7 1 0.12534346 0.02944252 0.89122879 1
C C8 1 0.46967496 0.99006882 0.57708441 1
C C9 1 0.64765820 0.89581386 0.93817939 1
C C10 1 0.37791202 0.80409218 0.39826760 1
C C11 1 0.74261462 0.55418014 0.12678403 1
C C12 1 0.28032494 0.42960036 0.19986267 1
C C13 1 0.39930395 0.52993177 0.44469874 1
| -154.104846 |
1,716 | C-72754-2980-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48153000
_cell_length_b 3.69025000
_cell_length_c 4.84511000
_cell_angle_alpha 111.55296000
_cell_angle_beta 104.85592000
_cell_angle_gamma 109.66249000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01235033
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.63082178 0.35718348 0.08928127 1
C C1 1 0.37908255 0.22732937 0.71655445 1
C C2 1 0.34035486 0.64498711 0.22050911 1
C C3 1 0.35678379 0.88385647 0.01406767 1
C C4 1 0.66987440 0.93924155 0.58561100 1
C C5 1 0.65310592 0.70022702 0.79176371 1
| -154.31152 |
5,395 | C-53844-8150-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47219000
_cell_length_b 3.22734000
_cell_length_c 6.02666000
_cell_angle_alpha 59.19753000
_cell_angle_beta 78.21408000
_cell_angle_gamma 67.56050000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.17186436
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.31277148 0.73905713 0.18857511 1
C C1 1 0.67533528 0.01803022 0.18694791 1
C C2 1 0.00035206 0.73902254 0.81583271 1
C C3 1 0.48663466 0.17158262 0.40715482 1
C C4 1 0.50066313 0.58543788 0.96882453 1
C C5 1 -0.01352051 0.01895950 0.55992611 1
| -154.242061 |
7,195 | C-157703-910-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78462000
_cell_length_b 4.13174000
_cell_length_c 4.80282000
_cell_angle_alpha 83.26298000
_cell_angle_beta 82.52425000
_cell_angle_gamma 88.31405000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.94183482
_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 1.12065969 0.31599389 0.76439939 1
C C1 1 0.24220314 0.18644586 0.51157944 1
C C2 1 0.73337125 0.70823837 1.01813104 1
C C3 1 0.48557237 -0.05408614 1.11043317 1
C C4 1 0.85851405 0.58137304 0.76489180 1
C C5 1 0.73089218 0.70832965 0.51040223 1
C C6 1 0.48622779 0.94578035 0.41823436 1
C C7 1 0.10869843 0.32465321 0.26520839 1
C C8 1 0.24457159 0.18708212 1.01925893 1
C C9 1 0.87078531 0.57295806 0.26423094 1
| -154.218126 |
1,469 | C-106855-9459-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45452000
_cell_length_b 6.88326000
_cell_length_c 5.28731000
_cell_angle_alpha 112.39678000
_cell_angle_beta 89.99959000
_cell_angle_gamma 100.26366000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.04311936
_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 0.94667601 0.57283389 0.84941210 1
C C1 1 0.86077496 0.40488368 0.54612137 1
C C2 1 0.59874354 0.87891477 0.78455472 1
C C3 1 0.21295360 0.11449297 0.61018062 1
C C4 1 0.44786586 0.57516452 0.25965601 1
C C5 1 0.67471877 0.03617285 1.07048041 1
C C6 1 0.44693271 0.57277178 0.00396927 1
C C7 1 -0.05212667 0.57567996 0.41440515 1
C C8 1 1.03190626 0.74422171 0.71743543 1
C C9 1 0.29240756 0.27045281 0.47825712 1
C C10 1 0.67393729 1.03501187 0.65210134 1
C C11 1 0.21356702 1.11538300 1.19171225 1
| -154.248818 |
6,238 | C-106869-4718-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22855000
_cell_length_b 4.67046000
_cell_length_c 4.66719000
_cell_angle_alpha 103.64589000
_cell_angle_beta 102.66578000
_cell_angle_gamma 112.61609000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.24102117
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.72171110 1.16545338 0.85016507 1
C C1 1 0.71788871 0.69146220 0.56343178 1
C C2 1 0.71915768 -0.12085244 0.37742313 1
C C3 1 0.72002265 0.16980458 0.53808645 1
C C4 1 0.71557203 0.40528031 0.09090921 1
C C5 1 0.71569994 0.40038224 0.40207532 1
C C6 1 0.72021347 0.85294073 0.85494025 1
C C7 1 0.71834731 0.71818149 0.08625259 1
| -154.213363 |
7,073 | C-170880-312-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42857000
_cell_length_b 4.16000000
_cell_length_c 6.27993000
_cell_angle_alpha 103.65974000
_cell_angle_beta 101.20068000
_cell_angle_gamma 90.09368000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 60.40124295
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.86898432 0.98040672 0.42827384 1
C C1 1 0.09182981 0.13131843 0.88256228 1
C C2 1 0.55263207 0.61352509 0.81710289 1
C C3 1 0.76592475 0.08036858 0.22313933 1
C C4 1 0.06663529 0.46774681 0.84375021 1
C C5 1 0.53691894 0.94606493 0.77326641 1
C C6 1 1.21340743 0.12187431 0.12196505 1
C C7 1 0.42146548 -0.05530367 0.53138708 1
| -154.274416 |
877 | C-96715-726-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51169000
_cell_length_b 4.18929000
_cell_length_c 4.18976000
_cell_angle_alpha 58.76201000
_cell_angle_beta 72.36750000
_cell_angle_gamma 72.37734000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.34449884
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.87289045 0.25486692 0.32902325 1
C C1 1 0.06597894 0.91049224 0.28532884 1
C C2 1 0.25890417 0.23543457 0.57223697 1
C C3 1 0.06606978 0.57975780 0.61612800 1
C C4 1 0.87332200 0.62343749 0.96046879 1
C C5 1 0.25923207 0.86668138 -0.05904705 1
| -154.229149 |
793 | C-53824-8786-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35656000
_cell_length_b 3.45690000
_cell_length_c 5.88494000
_cell_angle_alpha 82.10134000
_cell_angle_beta 64.50537000
_cell_angle_gamma 89.24594000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.96992364
_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 0.33486191 0.35546188 0.78860813 1
C C1 1 0.71097759 0.67365172 0.66894652 1
C C2 1 0.64665389 -0.01259058 0.05866590 1
C C3 1 0.18734966 1.10137622 0.22829100 1
C C4 1 1.06147170 0.34936402 0.64850551 1
C C5 1 -0.02046675 0.29378087 0.06155460 1
C C6 1 0.91846268 0.72804751 0.37078017 1
C C7 1 0.24448074 0.41569768 0.36456530 1
C C8 1 0.68431787 0.03447947 0.78535538 1
C C9 1 0.70202662 0.60942191 0.20661659 1
| -154.240366 |
790 | C-170922-1203-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45709000
_cell_length_b 8.10984000
_cell_length_c 7.00276000
_cell_angle_alpha 48.56348000
_cell_angle_beta 79.95404000
_cell_angle_gamma 90.04400000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 101.72429035
_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 0.56689072 0.65138006 0.28589678 1
C C1 1 0.29353120 0.83138008 0.82281963 1
C C2 1 0.28250759 0.34535030 0.85269779 1
C C3 1 0.55297562 0.16519559 0.31520646 1
C C4 1 1.04374404 0.88816502 0.33224078 1
C C5 1 0.50497183 0.43798151 0.41123795 1
C C6 1 0.81486765 0.77997452 0.77875464 1
C C7 1 1.03171713 0.21654700 0.35948144 1
C C8 1 0.88532847 0.69210943 0.64400429 1
C C9 1 0.59325736 1.03372083 0.23422310 1
C C10 1 0.34491417 0.55881340 0.72680590 1
C C11 1 0.10517999 0.78251043 0.21069681 1
C C12 1 0.74481079 0.21424562 -0.07269376 1
C C13 1 0.25655422 0.96302904 0.90363841 1
C C14 1 0.80483179 0.10865016 0.80590772 1
C C15 1 -0.03676036 0.30458890 0.49393706 1
| -154.245298 |
1,421 | C-152575-7588-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42334000
_cell_length_b 4.19326000
_cell_length_c 4.19118000
_cell_angle_alpha 86.94488000
_cell_angle_beta 90.05237000
_cell_angle_gamma 89.96041000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.52893069
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.02417126 0.44341845 0.37913396 1
C C1 1 0.52407521 0.94326321 0.47399402 1
C C2 1 0.52414474 0.59710010 0.41501147 1
C C3 1 0.52360612 1.00423574 0.82012031 1
C C4 1 0.02363740 0.03570338 0.97414046 1
C C5 1 0.02377418 0.09724671 0.32019738 1
| -154.274837 |
9,775 | C-56468-3855-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48488000
_cell_length_b 4.08738000
_cell_length_c 4.67927000
_cell_angle_alpha 83.32073000
_cell_angle_beta 74.52337000
_cell_angle_gamma 89.99680000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.46768561
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.03602617 0.53585113 -0.02432078 1
C C1 1 0.35264232 0.00470458 0.20459983 1
C C2 1 0.69566782 0.59762958 0.51687219 1
C C3 1 0.63596385 0.24176708 0.63313321 1
C C4 1 -0.14605192 0.77848868 0.20216422 1
C C5 1 0.12316180 0.71681973 0.66080758 1
C C6 1 0.18032584 0.07227560 0.54667628 1
C C7 1 0.46471905 0.31121522 0.97389757 1
| -154.36963 |
6,889 | C-145397-8330-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54025000
_cell_length_b 2.47137000
_cell_length_c 8.11146000
_cell_angle_alpha 89.98177000
_cell_angle_beta 72.42518000
_cell_angle_gamma 89.95546000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.54599522
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.09390115 0.76004028 0.84694773 1
C C1 1 0.37905377 0.25993551 1.06762973 1
C C2 1 0.81493840 0.26030196 0.61747477 1
C C3 1 -0.08345744 0.76038500 0.51420452 1
C C4 1 0.48192717 0.75993112 0.96438765 1
C C5 1 0.09988680 0.76037971 0.33704662 1
C C6 1 0.20247546 0.26016248 0.73524017 1
C C7 1 0.19501139 0.26030194 0.24482511 1
| -154.255195 |
6,760 | C-149229-4857-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46782000
_cell_length_b 6.47380000
_cell_length_c 9.23646000
_cell_angle_alpha 66.33099000
_cell_angle_beta 66.18972000
_cell_angle_gamma 78.89038000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 123.56466583
_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 0.79370102 0.66580406 0.63404063 1
C C1 1 0.72403319 0.37475532 0.11118491 1
C C2 1 0.28345483 0.61311849 0.32968228 1
C C3 1 0.67498307 -0.02826751 -0.05552954 1
C C4 1 0.77394878 0.41731874 0.73057622 1
C C5 1 0.20345239 0.07562390 0.89075220 1
C C6 1 0.58499004 0.17821763 0.60461611 1
C C7 1 0.66788678 0.64657810 0.39455400 1
C C8 1 0.54793570 0.57277977 0.82683372 1
C C9 1 0.32988342 0.28530453 0.73741266 1
C C10 1 0.19699379 0.24382421 0.17357063 1
C C11 1 0.41050793 0.74583218 0.53008964 1
C C12 1 0.43596471 1.00506531 0.42756245 1
C C13 1 1.19175610 0.12542446 0.55114035 1
C C14 1 0.68495856 0.73187361 0.01754360 1
C C15 1 0.53670429 0.57366065 0.17290837 1
C C16 1 0.05562627 0.07505407 0.32423266 1
C C17 1 0.90098611 0.56859077 0.92549792 1
| -154.081843 |
1,822 | C-134162-3158-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48825000
_cell_length_b 4.30399000
_cell_length_c 4.30640000
_cell_angle_alpha 99.58936000
_cell_angle_beta 106.79140000
_cell_angle_gamma 89.99021000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.47943877
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.50756339 0.21036855 0.27661754 1
C C1 1 0.56938286 0.89771260 0.40156311 1
C C2 1 1.00756339 0.71036855 0.27661754 1
C C3 1 0.25756339 0.46036855 0.77661754 1
C C4 1 0.31938286 0.14771260 0.90156311 1
C C5 1 0.06938286 0.39771260 0.40156311 1
C C6 1 0.75756339 -0.03963145 0.77661754 1
C C7 1 0.81938286 0.64771260 0.90156311 1
| -154.545113 |
1,414 | C-76006-9814-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48414000
_cell_length_b 2.49243000
_cell_length_c 8.26850000
_cell_angle_alpha 63.58213000
_cell_angle_beta 89.99953000
_cell_angle_gamma 89.99531000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.84867379
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.74668804 0.28608079 0.93137605 1
C C1 1 0.74572792 0.30644349 0.57606599 1
C C2 1 0.74537134 0.98619390 0.45331632 1
C C3 1 0.24550133 0.14918743 0.34566502 1
C C4 1 0.74665125 0.60652007 0.05426328 1
C C5 1 0.24653015 0.45906830 0.81337525 1
C C6 1 0.24651682 0.44394612 0.16144545 1
C C7 1 0.24598944 1.13451190 0.69386203 1
| -154.339136 |
176 | C-56493-1674-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48500000
_cell_length_b 4.78108000
_cell_length_c 4.67959000
_cell_angle_alpha 76.27116000
_cell_angle_beta 74.58477000
_cell_angle_gamma 58.65476000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.44277628
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.06135820 0.62737760 0.02808397 1
C C1 1 -0.29369557 0.86923213 0.25603127 1
C C2 1 0.78918394 0.40121571 0.02595366 1
C C3 1 0.97845315 0.09547489 0.25855950 1
C C4 1 0.03868501 0.80733775 0.71437776 1
C C5 1 1.02821051 0.33279585 0.68537520 1
C C6 1 0.72984172 0.68864824 0.56961726 1
C C7 1 0.74050284 0.16290952 0.59966679 1
| -154.365094 |
7,771 | C-96709-3568-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43076000
_cell_length_b 4.09926000
_cell_length_c 9.42115000
_cell_angle_alpha 103.65981000
_cell_angle_beta 97.31459000
_cell_angle_gamma 53.27316000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.10082767
_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 -0.04967521 0.64194068 0.18520818 1
C C1 1 0.54885499 0.24262814 0.58531126 1
C C2 1 0.74914841 0.44072726 0.38498224 1
C C3 1 0.74807755 0.77623628 1.05202540 1
C C4 1 0.54870291 0.57710352 0.25219476 1
C C5 1 0.94895970 0.97546981 0.85190803 1
C C6 1 0.14969591 0.84046166 0.98492650 1
C C7 1 0.14735240 0.17803986 0.65233114 1
C C8 1 0.34960620 0.04136354 0.78508852 1
C C9 1 1.34770054 0.37601164 0.45200008 1
| -154.474343 |
8,439 | C-9599-351-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48742000
_cell_length_b 2.48737000
_cell_length_c 8.24113000
_cell_angle_alpha 81.32598000
_cell_angle_beta 90.00618000
_cell_angle_gamma 59.98441000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.47549737
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.59346321 0.46685555 0.94369227 1
C C1 1 -0.15654327 0.96649971 0.69369388 1
C C2 1 0.90580122 0.84213508 0.88162107 1
C C3 1 0.09318490 0.46699049 0.44367111 1
C C4 1 0.34353038 -0.03332324 0.19366036 1
C C5 1 0.40555052 0.84231212 0.38158756 1
C C6 1 1.15576947 0.34182134 0.63161033 1
C C7 1 0.65591284 0.34195628 0.13158917 1
| -154.5392 |
8,722 | C-28242-4049-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43054000
_cell_length_b 4.09611000
_cell_length_c 5.76069000
_cell_angle_alpha 128.70711000
_cell_angle_beta 96.55781000
_cell_angle_gamma 93.82512000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.75056826
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.32084763 0.00213861 0.01477144 1
C C1 1 0.43290255 0.44608703 0.23836113 1
C C2 1 0.98736352 0.66905194 0.34793007 1
C C3 1 1.09884927 0.11343272 0.56962639 1
C C4 1 0.76606968 0.77976134 -0.09617578 1
C C5 1 0.65340705 0.33602736 0.67959756 1
| -154.469853 |
1,954 | C-73653-6772-62 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96009000
_cell_length_b 5.65859000
_cell_length_c 6.20287000
_cell_angle_alpha 59.34702000
_cell_angle_beta 85.25721000
_cell_angle_gamma 97.82982000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.12457444
_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 0.98590923 0.13055063 0.92743920 1
C C1 1 0.53581483 0.72516567 0.38993672 1
C C2 1 1.24310130 0.90573492 0.67520067 1
C C3 1 0.79195640 0.85863522 0.13019582 1
C C4 1 0.22236439 0.15141700 0.70324237 1
C C5 1 0.63079540 0.40334397 0.29452246 1
C C6 1 -0.07373412 0.33223802 -0.01258135 1
C C7 1 1.03207563 0.63616653 0.88469579 1
C C8 1 0.43224018 0.42119189 0.49292268 1
C C9 1 0.83348586 0.65415136 0.08307411 1
C C10 1 0.67045110 0.19868522 0.24736829 1
C C11 1 0.47745660 0.92675188 0.45030284 1
| -154.074928 |
7,522 | C-170368-1522-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51464000
_cell_length_b 3.31976000
_cell_length_c 4.83515000
_cell_angle_alpha 133.37672000
_cell_angle_beta 111.30790000
_cell_angle_gamma 89.99126000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.51695126
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.83863025 0.34557324 0.91910485 1
C C1 1 0.37470124 -0.08219178 -0.00827999 1
C C2 1 0.37454796 0.27999804 0.68711412 1
C C3 1 0.07082387 -0.05310203 0.68758216 1
C C4 1 0.83867651 0.31652153 0.22387438 1
C C5 1 0.14253298 0.98312820 0.22329568 1
| -154.406539 |
4,721 | C-47662-4096-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43930000
_cell_length_b 5.73711000
_cell_length_c 5.66149000
_cell_angle_alpha 113.08892000
_cell_angle_beta 90.05304000
_cell_angle_gamma 102.22680000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 70.91872837
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.57484739 0.88640889 0.46301432 1
C C1 1 0.66487129 1.06668757 0.32545262 1
C C2 1 0.03563598 0.80615725 0.51884552 1
C C3 1 0.94509149 0.62121501 0.65061551 1
C C4 1 1.03208234 0.79783293 0.92967348 1
C C5 1 0.57478740 0.88493598 1.04919019 1
C C6 1 0.36743347 0.46623372 0.57068100 1
C C7 1 0.24262145 0.22264014 0.40228966 1
| -154.116359 |
2,203 | C-141063-6212-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48710000
_cell_length_b 4.67011000
_cell_length_c 6.43747000
_cell_angle_alpha 66.27273000
_cell_angle_beta 67.27430000
_cell_angle_gamma 57.80973000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.48413257
_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 1.33560803 -0.11801586 0.15192610 1
C C1 1 0.75092513 0.40685014 0.71191256 1
C C2 1 0.30322162 0.39185370 0.17426252 1
C C3 1 0.62712031 0.83562421 0.90675164 1
C C4 1 0.93703311 0.18916877 0.24350683 1
C C5 1 -0.11940075 0.98435945 0.50544277 1
C C6 1 0.36078097 0.59567771 0.91308120 1
C C7 1 0.61436017 0.74455237 0.51149839 1
C C8 1 0.90423807 0.69926128 0.26589529 1
C C9 1 0.49031292 1.17336232 0.70585029 1
| -154.326417 |
5,542 | C-53828-4519-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47789000
_cell_length_b 2.47841000
_cell_length_c 6.77910000
_cell_angle_alpha 89.98519000
_cell_angle_beta 68.57465000
_cell_angle_gamma 59.97745000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.68357294
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.80838937 0.37376548 0.72095512 1
C C1 1 0.36746637 0.09424890 0.30256101 1
C C2 1 0.47919883 0.53898439 0.96820160 1
C C3 1 0.58678382 0.98381377 0.63751245 1
C C4 1 0.92252850 0.81598987 0.38657071 1
C C5 1 0.70117541 0.92794290 0.05164721 1
| -154.535421 |
6,976 | C-113030-1519-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52879000
_cell_length_b 4.97991000
_cell_length_c 4.22298000
_cell_angle_alpha 86.30610000
_cell_angle_beta 72.08920000
_cell_angle_gamma 71.46709000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.94632118
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.12782015 0.30323277 -0.03805009 1
C C1 1 0.28585756 0.83391637 0.27707121 1
C C2 1 0.11370037 0.58214954 0.81427891 1
C C3 1 0.96932548 0.08949760 0.49161503 1
C C4 1 0.83254350 0.33292016 0.32148808 1
C C5 1 0.87627998 0.83830411 1.03827820 1
C C6 1 -0.21290549 0.11666629 0.85372591 1
C C7 1 0.40503025 0.58029517 0.47570046 1
| -154.105909 |
2,346 | C-13937-9715-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48193000
_cell_length_b 3.84617000
_cell_length_c 3.74198000
_cell_angle_alpha 90.05137000
_cell_angle_beta 90.00931000
_cell_angle_gamma 90.01808000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.72064273
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.67614305 0.82766683 0.34441633 1
C C1 1 0.17613690 0.12305113 0.84852505 1
C C2 1 0.67607293 0.53264326 0.61084206 1
C C3 1 0.17610606 0.53281355 0.84813011 1
C C4 1 0.67611590 0.12282796 0.61125137 1
C C5 1 0.17610156 0.82792507 0.11511728 1
| -154.156045 |
5,823 | C-40114-7976-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48240000
_cell_length_b 3.68782000
_cell_length_c 4.89626000
_cell_angle_alpha 66.87045000
_cell_angle_beta 59.54330000
_cell_angle_gamma 70.32848000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99391309
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.16737976 0.28903888 0.64640532 1
C C1 1 0.19255711 0.64540026 -0.05594348 1
C C2 1 0.20862911 0.19946330 0.15088966 1
C C3 1 0.87629202 0.13221528 0.51584101 1
C C4 1 0.91760343 0.04254414 0.02035684 1
C C5 1 -0.10746463 0.68627374 0.72261564 1
| -154.31116 |
3,731 | C-126181-8319-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48730000
_cell_length_b 4.67049000
_cell_length_c 6.25446000
_cell_angle_alpha 70.54294000
_cell_angle_beta 90.00409000
_cell_angle_gamma 122.18618000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.52967571
_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 0.92274799 0.85617213 0.30952394 1
C C1 1 0.40241905 -0.16301859 0.71675482 1
C C2 1 0.66911510 0.60326060 0.71096074 1
C C3 1 -0.34373601 0.08993729 0.31530587 1
C C4 1 0.53333142 0.46623610 0.51033962 1
C C5 1 0.34619763 -0.22011961 0.97863006 1
C C6 1 0.79366034 0.22666468 0.51607767 1
C C7 1 0.97912814 0.91315974 0.04778306 1
C C8 1 0.94818136 0.38092848 1.06993682 1
C C9 1 0.37922698 0.31233336 -0.04405310 1
| -154.330325 |
1,988 | C-170892-2455-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52682000
_cell_length_b 4.70900000
_cell_length_c 4.29556000
_cell_angle_alpha 68.45466000
_cell_angle_beta 85.06089000
_cell_angle_gamma 78.24426000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.53992371
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.25230411 0.02053639 0.06737816 1
C C1 1 0.53471858 0.55269841 0.82872373 1
C C2 1 0.91019033 0.22097192 0.53202155 1
C C3 1 1.05791495 0.99388304 0.42070341 1
C C4 1 0.00102547 0.67226642 0.61308632 1
C C5 1 0.96799588 0.54257196 0.33989277 1
C C6 1 0.43428841 0.66177664 0.12411845 1
C C7 1 0.71535557 0.19358631 0.88563750 1
| -154.06842 |
8,580 | C-136247-3248-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48859000
_cell_length_b 3.51749000
_cell_length_c 4.30644000
_cell_angle_alpha 65.90748000
_cell_angle_beta 73.20346000
_cell_angle_gamma 89.99698000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.64356768
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.01434605 0.05505919 0.26168751 1
C C1 1 0.68063200 0.72169812 0.92838343 1
C C2 1 0.34748301 0.38836572 0.59503182 1
C C3 1 0.18065819 0.97162909 -0.07157979 1
C C4 1 0.51437224 0.30499017 0.26172429 1
C C5 1 0.84752123 0.63832257 0.59507590 1
| -154.549614 |
9,712 | C-92120-3753-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48002000
_cell_length_b 3.68529000
_cell_length_c 4.89834000
_cell_angle_alpha 113.18588000
_cell_angle_beta 120.44697000
_cell_angle_gamma 70.41372000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.95378324
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.92516170 0.26291585 0.47252128 1
C C1 1 0.94183164 0.81654504 0.26562491 1
C C2 1 0.62605615 0.30370706 0.69386487 1
C C3 1 0.65005858 0.65990537 0.39611810 1
C C4 1 0.60999569 0.74977472 0.90087200 1
C C5 1 0.90053284 0.90688257 0.77011315 1
| -154.307839 |
4,204 | C-184060-4400-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48116000
_cell_length_b 3.68796000
_cell_length_c 4.21842000
_cell_angle_alpha 75.06948000
_cell_angle_beta 89.95560000
_cell_angle_gamma 70.36775000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97255314
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.47281707 0.08779145 0.19175673 1
C C1 1 0.21633980 0.60197044 0.62023809 1
C C2 1 -0.00711044 1.04763610 0.41403273 1
C C3 1 0.25199584 0.53300506 -0.01472039 1
C C4 1 0.67346896 0.69044205 0.11574614 1
C C5 1 0.79454688 0.44561450 0.48926960 1
| -154.308846 |
5,125 | C-176633-3584-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48926000
_cell_length_b 3.33684000
_cell_length_c 8.15385000
_cell_angle_alpha 96.94839000
_cell_angle_beta 97.83517000
_cell_angle_gamma 132.70098000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 85.01927061
_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 0.46365616 0.82395326 1.02183715 1
C C1 1 0.70545134 0.74438758 1.12603985 1
C C2 1 0.43546687 -0.14635649 0.57131371 1
C C3 1 0.04935837 1.21396430 0.90524854 1
C C4 1 0.40534737 1.04375477 0.73950107 1
C C5 1 0.98399010 0.29096761 0.46532687 1
C C6 1 0.70660276 1.21013335 0.90496267 1
C C7 1 0.01560925 0.09135499 0.30240958 1
C C8 1 0.37549439 1.10526007 0.12569863 1
C C9 1 0.95559686 0.81364895 1.01069167 1
C C10 1 0.79581812 -0.14354060 0.57272187 1
C C11 1 0.63409221 0.29639166 0.46593068 1
C C12 1 0.10475855 0.05486927 0.73990724 1
C C13 1 0.32960464 0.11203790 0.30271826 1
| -154.152016 |
2,832 | C-126157-7089-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43011000
_cell_length_b 3.98625000
_cell_length_c 5.76090000
_cell_angle_alpha 127.17941000
_cell_angle_beta 102.09673000
_cell_angle_gamma 90.01930000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.89459011
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66033203 0.39653075 0.01726725 1
C C1 1 0.77271316 0.84033550 0.24156281 1
C C2 1 0.99363353 0.72992827 0.68428796 1
C C3 1 0.32741239 0.06302811 0.35130828 1
C C4 1 0.10568695 1.17395565 -0.09236994 1
C C5 1 0.43918904 0.50708462 0.57511664 1
| -154.45348 |
4,975 | C-47660-7998-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43158000
_cell_length_b 3.10255000
_cell_length_c 8.39907000
_cell_angle_alpha 113.41695000
_cell_angle_beta 89.99961000
_cell_angle_gamma 91.18717000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.12979875
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.88577094 0.25753351 0.13849605 1
C C1 1 0.88566549 0.25409872 0.97130075 1
C C2 1 0.88514855 0.25008619 0.63723821 1
C C3 1 0.38513721 0.25085389 0.72085416 1
C C4 1 0.38583261 0.25980075 0.22228261 1
C C5 1 0.38525944 0.25668440 0.38831902 1
C C6 1 0.88520180 0.25568728 0.47170618 1
C C7 1 0.38557798 1.25046526 0.88732751 1
| -154.460706 |
9,109 | C-148264-7891-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50386000
_cell_length_b 4.30133000
_cell_length_c 6.85523000
_cell_angle_alpha 82.64662000
_cell_angle_beta 76.58610000
_cell_angle_gamma 95.81917000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.56503385
_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 0.60453359 0.64051282 0.06818837 1
C C1 1 1.09327380 1.07480106 0.53454461 1
C C2 1 0.27563944 0.42586105 0.52156566 1
C C3 1 0.17358674 0.45686542 0.76086722 1
C C4 1 0.67482107 0.61870670 0.82898468 1
C C5 1 0.03477644 0.48382599 0.18119255 1
C C6 1 0.08301079 0.11466013 0.18218876 1
C C7 1 0.94368942 0.13737337 0.86221376 1
C C8 1 0.87888484 0.57033809 0.40355882 1
C C9 1 -0.02750844 0.92725026 0.38129887 1
C C10 1 0.67504902 1.00852021 1.07128409 1
C C11 1 -0.12351119 0.94097390 0.73275291 1
| -154.087035 |
239 | C-90856-6520-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48772000
_cell_length_b 3.51705000
_cell_length_c 4.97351000
_cell_angle_alpha 89.99141000
_cell_angle_beta 89.98309000
_cell_angle_gamma 89.99065000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.51540262
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.90301010 -0.09215207 0.25066902 1
C C1 1 0.40297757 1.15707316 0.25066053 1
C C2 1 0.40298504 0.40787617 0.50061409 1
C C3 1 -0.09700303 0.65707926 0.00061699 1
C C4 1 -0.09704036 0.65704084 0.50060618 1
C C5 1 0.90297114 0.90783358 0.75057346 1
C C6 1 0.40294102 1.15706412 0.75055411 1
C C7 1 0.40302782 0.40780274 1.00061872 1
| -154.54212 |
5,396 | C-107721-8342-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43695000
_cell_length_b 4.68958000
_cell_length_c 4.68600000
_cell_angle_alpha 75.44937000
_cell_angle_beta 105.00794000
_cell_angle_gamma 74.90403000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.93475248
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.76119540 0.01080800 0.54461846 1
C C1 1 0.49031232 0.53687812 0.53418445 1
C C2 1 0.62715883 0.74323068 1.01386796 1
C C3 1 0.30260647 0.56631336 0.19057066 1
C C4 1 0.49038173 0.22287038 0.22076600 1
C C5 1 0.42112486 0.79770623 0.65297164 1
C C6 1 0.76081178 0.21321238 -0.25320216 1
C C7 1 0.42098572 0.10373495 -0.03970060 1
| -154.164495 |
10,048 | C-130530-3416-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97733000
_cell_length_b 3.63445000
_cell_length_c 4.51505000
_cell_angle_alpha 101.70577000
_cell_angle_beta 102.87474000
_cell_angle_gamma 108.00901000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.30551210
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.30900155 0.30524396 0.02494727 1
C C1 1 0.30687129 0.92303544 1.02336156 1
C C2 1 0.80338402 0.36189829 0.52427322 1
C C3 1 0.61085494 0.57721632 0.33320578 1
C C4 1 0.61277544 0.95936356 0.33497429 1
C C5 1 0.11522935 0.52040213 0.83417678 1
| -154.101555 |
5,935 | C-90849-4956-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46287000
_cell_length_b 4.98744000
_cell_length_c 6.30786000
_cell_angle_alpha 71.69477000
_cell_angle_beta 101.23239000
_cell_angle_gamma 89.94518000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.99137754
_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 -0.02331608 0.22046283 0.09449980 1
C C1 1 0.18826538 0.94985373 0.50959533 1
C C2 1 0.61472889 0.42796006 0.36407136 1
C C3 1 0.18079745 0.30273342 0.49490198 1
C C4 1 0.75164317 0.84915609 0.63619360 1
C C5 1 0.54708093 0.75807570 0.23402836 1
C C6 1 0.29805985 0.28719156 0.73275378 1
C C7 1 0.43397359 0.69128745 0.00052367 1
C C8 1 0.49829816 0.36983559 0.13652469 1
C C9 1 0.86647975 0.77113821 0.86496923 1
C C10 1 -0.14441366 0.24804600 0.84715736 1
C C11 1 0.06253847 -0.08286457 0.26690843 1
| -154.248223 |
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