Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
5,677 | C-126177-4900-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47392000
_cell_length_b 4.23578000
_cell_length_c 6.96603000
_cell_angle_alpha 104.51101000
_cell_angle_beta 100.23871000
_cell_angle_gamma 90.01228000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.46614765
_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 0.62456298 1.23886371 0.90264699 1
C C1 1 0.76694192 0.60794032 0.18571491 1
C C2 1 0.64905412 0.60895037 -0.04459872 1
C C3 1 0.42135217 -0.10026530 0.49433333 1
C C4 1 -0.02944059 0.94561541 0.59431467 1
C C5 1 0.73918912 0.23799885 0.13301157 1
C C6 1 0.24837192 0.05116280 0.15119442 1
C C7 1 1.08113894 1.05267608 0.81594482 1
C C8 1 0.30966710 0.79451510 0.27263675 1
C C9 1 0.14010632 0.79639476 0.93749506 1
| -154.20889 |
7,208 | C-193936-350-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66256000
_cell_length_b 2.41761000
_cell_length_c 10.96463000
_cell_angle_alpha 103.08881000
_cell_angle_beta 77.48832000
_cell_angle_gamma 90.81089000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.06819673
_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 0.67021140 0.85850888 0.19180236 1
C C1 1 0.76857808 0.29227813 0.12590051 1
C C2 1 1.11491394 0.59518481 0.92847638 1
C C3 1 0.51816125 0.99645388 0.33178703 1
C C4 1 -0.18554450 0.20421807 0.53498541 1
C C5 1 0.48885432 -0.10098934 0.73329914 1
C C6 1 0.36720909 0.46350197 0.79848371 1
C C7 1 0.99342599 0.15886346 0.99321638 1
C C8 1 0.71388231 0.77020155 0.60077466 1
C C9 1 -0.03481908 1.05888827 0.39501411 1
| -154.174036 |
4,869 | C-193956-5355-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45553000
_cell_length_b 3.40651000
_cell_length_c 5.84169000
_cell_angle_alpha 64.69166000
_cell_angle_beta 77.75129000
_cell_angle_gamma 68.67599000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.05687722
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.86800984 0.33724682 0.12729178 1
C C1 1 1.00270823 0.59545978 0.59610833 1
C C2 1 0.23447402 0.19392250 0.53305776 1
C C3 1 0.39755011 0.67487039 0.72481900 1
C C4 1 0.83979070 1.11667501 0.40317619 1
C C5 1 0.37218650 0.45521320 1.00122405 1
| -154.129045 |
10,133 | C-107734-9364-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47357000
_cell_length_b 4.11790000
_cell_length_c 4.94502000
_cell_angle_alpha 90.00012000
_cell_angle_beta 59.97333000
_cell_angle_gamma 89.97900000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.60957647
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.16650380 0.28044099 0.42289158 1
C C1 1 0.16662459 0.90662882 0.42274047 1
C C2 1 0.83307192 0.78048110 0.75599542 1
C C3 1 1.16630413 0.28046832 -0.07711293 1
C C4 1 0.83298211 0.40662375 0.25625273 1
C C5 1 -0.16667351 0.78043581 0.25599828 1
C C6 1 0.16636042 0.90665597 0.92274439 1
C C7 1 0.83278084 0.40667435 0.75625044 1
| -154.519028 |
1,586 | C-172943-9308-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49161000
_cell_length_b 4.35777000
_cell_length_c 3.59339000
_cell_angle_alpha 84.31527000
_cell_angle_beta 69.69470000
_cell_angle_gamma 73.42129000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.07075116
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.80687411 0.93860312 0.52958801 1
C C1 1 0.88882762 0.14452386 0.15881967 1
C C2 1 0.99505342 0.56271738 0.52906829 1
C C3 1 0.36544136 0.56250869 0.78878781 1
C C4 1 0.17769898 -0.06177735 0.78930390 1
C C5 1 0.28388811 0.35654511 1.15840101 1
| -154.203085 |
3,160 | C-47658-6013-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99614000
_cell_length_b 3.70327000
_cell_length_c 9.72359000
_cell_angle_alpha 116.05410000
_cell_angle_beta 124.28016000
_cell_angle_gamma 40.73740000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.16143965
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.31442394 0.99394649 0.73804365 1
C C1 1 0.56159231 0.49337541 0.48792266 1
C C2 1 1.06506170 0.49399211 0.98804629 1
C C3 1 0.81245408 -0.00656499 0.23793566 1
C C4 1 0.64868048 0.99390789 0.07143770 1
C C5 1 1.14694659 0.99346824 0.57136598 1
C C6 1 0.39621559 0.49334738 0.32132126 1
C C7 1 0.89953391 0.49403197 0.82148080 1
| -154.438563 |
5,656 | C-22159-1917-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34459000
_cell_length_b 7.04498000
_cell_length_c 6.20541000
_cell_angle_alpha 74.51665000
_cell_angle_beta 85.64557000
_cell_angle_gamma 94.98769000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 139.62500751
_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 1.13095189 0.61945401 0.96738372 1
C C1 1 0.27018391 1.11749298 0.73628842 1
C C2 1 0.84628892 0.68326178 0.30279944 1
C C3 1 0.44504783 0.16910552 0.92652309 1
C C4 1 1.05593392 0.29641861 0.63374418 1
C C5 1 0.39380692 0.95683357 0.43516925 1
C C6 1 0.09787304 0.18273873 0.08456929 1
C C7 1 0.97709708 0.62613473 0.52994809 1
C C8 1 0.23620965 0.68062157 1.17078361 1
C C9 1 -0.08830505 0.38359424 1.03130878 1
C C10 1 -0.12150152 0.22722176 0.44847076 1
C C11 1 0.87331714 0.76913571 0.81664776 1
C C12 1 0.29212456 0.48437548 0.53699209 1
C C13 1 0.74250356 1.03096497 0.03094141 1
C C14 1 0.61668700 0.33643942 0.26146635 1
C C15 1 0.22930320 0.15999166 0.31238177 1
C C16 1 0.17258803 0.78149588 0.61414911 1
C C17 1 0.47011531 0.67503821 0.78012812 1
C C18 1 0.60335690 0.52352084 0.67996740 1
C C19 1 0.49491646 0.52664477 0.30512419 1
C C20 1 0.57867466 0.85914726 0.22849073 1
C C21 1 0.61436591 0.05629697 0.59987562 1
C C22 1 0.73825326 0.34740615 0.82280690 1
C C23 1 0.88822182 0.97625198 0.81457252 1
| -154.096259 |
9,732 | C-106885-2076-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48710000
_cell_length_b 6.31514000
_cell_length_c 4.53184000
_cell_angle_alpha 87.31324000
_cell_angle_beta 74.06170000
_cell_angle_gamma 78.65645000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.10364559
_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 -0.00823774 0.55911004 0.50202765 1
C C1 1 0.35496274 0.38878911 0.95311423 1
C C2 1 0.83579024 0.51873387 0.85936727 1
C C3 1 0.32376260 0.91556373 0.48563734 1
C C4 1 0.11567618 1.03525885 0.78327869 1
C C5 1 0.55330725 0.17976104 0.76306675 1
C C6 1 0.63336945 0.72794123 0.05068197 1
C C7 1 0.86598465 -0.00713719 0.32600640 1
C C8 1 0.47792409 0.68015009 0.40810415 1
C C9 1 0.70913660 0.22811000 0.40456779 1
C C10 1 1.07253930 0.87255614 0.02868801 1
C C11 1 0.19558184 0.34911870 0.31125535 1
| -154.392508 |
7,370 | C-142779-5330-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54675000
_cell_length_b 3.65137000
_cell_length_c 5.53579000
_cell_angle_alpha 94.47245000
_cell_angle_beta 77.06357000
_cell_angle_gamma 110.45662000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.00749030
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.96561102 0.97181049 0.40548289 1
C C1 1 0.59601084 0.23293782 0.40538477 1
C C2 1 0.69442826 0.60118682 0.57741143 1
C C3 1 0.00083996 0.79178441 0.15763604 1
C C4 1 0.21664102 -0.02814604 0.90901430 1
C C5 1 0.84685269 0.23326850 0.90920731 1
C C6 1 0.81285960 0.41425852 0.15773489 1
C C7 1 0.11668769 0.60135448 0.73665878 1
| -154.177641 |
6,538 | C-34653-3008-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43808000
_cell_length_b 7.23666000
_cell_length_c 5.84559000
_cell_angle_alpha 46.39270000
_cell_angle_beta 65.26610000
_cell_angle_gamma 70.21382000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 67.63299179
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.61287661 0.22085539 0.81561839 1
C C1 1 0.07574770 0.62306216 0.44860993 1
C C2 1 0.44828790 0.75032983 0.44872439 1
C C3 1 0.17278274 0.78224791 0.69294017 1
C C4 1 0.10979726 0.34698291 0.69250703 1
C C5 1 0.54616685 0.78533578 0.81605778 1
C C6 1 0.64237317 0.94477018 0.06024369 1
C C7 1 0.27075696 0.81744154 0.06019652 1
| -154.081138 |
3,328 | C-56514-5809-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46103000
_cell_length_b 3.46115000
_cell_length_c 4.23874000
_cell_angle_alpha 89.88702000
_cell_angle_beta 90.12099000
_cell_angle_gamma 91.71157000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.75361710
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.15645248 0.80147749 0.55058721 1
C C1 1 0.56418290 0.37024882 -0.11536559 1
C C2 1 0.81700068 0.60951777 0.04728076 1
C C3 1 0.87864954 0.52408934 0.38238232 1
C C4 1 0.22130623 0.18228544 0.38223782 1
C C5 1 0.49915080 0.45950069 0.55017855 1
C C6 1 0.07234290 0.86273794 0.88546480 1
C C7 1 0.30882646 0.11855462 1.04786503 1
| -154.092793 |
6,495 | C-136249-3748-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46183000
_cell_length_b 4.79372000
_cell_length_c 7.14218000
_cell_angle_alpha 95.90587000
_cell_angle_beta 99.92289000
_cell_angle_gamma 89.96321000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 82.57304721
_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 -0.10367440 0.84710092 0.33470179 1
C C1 1 0.51819374 0.41867826 0.57146186 1
C C2 1 0.68101323 0.44789957 0.89539489 1
C C3 1 0.36694608 1.01362545 0.27277599 1
C C4 1 1.09356013 1.05697472 0.71835749 1
C C5 1 0.77078858 0.30824143 0.07311029 1
C C6 1 0.15760383 0.61447227 0.85119653 1
C C7 1 0.04581265 0.58548662 0.62874814 1
C C8 1 0.41082957 0.34570147 0.36150731 1
C C9 1 0.59507275 0.23046373 0.72227709 1
C C10 1 0.86701004 0.47828100 0.27251925 1
C C11 1 1.00699465 0.84795817 0.54921002 1
C C12 1 0.18383393 0.91550694 0.89757414 1
C C13 1 0.27062341 1.10828763 0.07184121 1
| -154.122922 |
5,372 | C-134158-3120-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46604000
_cell_length_b 3.62594000
_cell_length_c 6.62511000
_cell_angle_alpha 94.05719000
_cell_angle_beta 75.89928000
_cell_angle_gamma 62.38770000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.73472494
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.19908141 0.13929006 -0.03165748 1
C C1 1 0.82844028 0.07306350 0.83932867 1
C C2 1 0.69590684 0.16114256 0.34106180 1
C C3 1 0.19776860 0.84346367 0.12841602 1
C C4 1 0.89512904 0.57091556 0.12771465 1
C C5 1 0.06426823 0.93236463 0.63021525 1
C C6 1 0.99727308 0.43388802 0.34187736 1
C C7 1 0.69461751 0.86507200 0.50117582 1
| -154.172281 |
134 | C-113062-5806-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03325000
_cell_length_b 3.71354000
_cell_length_c 7.04565000
_cell_angle_alpha 53.62689000
_cell_angle_beta 73.18904000
_cell_angle_gamma 66.82066000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.57544888
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.86579248 0.75511796 0.38155153 1
C C1 1 1.04882034 0.95412741 0.00129279 1
C C2 1 0.68305763 0.31505280 0.00152159 1
C C3 1 0.17559290 0.58904934 0.23191172 1
C C4 1 0.55109873 0.21689752 0.23239626 1
C C5 1 0.55633267 0.68023465 0.77084326 1
C C6 1 1.18082641 0.05231967 0.77041197 1
C C7 1 0.86598564 0.51428885 0.62120017 1
| -154.071865 |
2,300 | C-172935-9081-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46693000
_cell_length_b 4.17085000
_cell_length_c 8.39487000
_cell_angle_alpha 77.84578000
_cell_angle_beta 93.12984000
_cell_angle_gamma 89.99046000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 84.30830603
_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 1.11864588 0.80945048 0.58101230 1
C C1 1 0.44869467 0.37114040 0.25480072 1
C C2 1 0.61893798 0.97427094 0.58217208 1
C C3 1 0.70025539 0.46369183 0.92184144 1
C C4 1 0.11916672 0.47396200 0.58362498 1
C C5 1 0.20035956 0.62905195 0.92201588 1
C C6 1 0.20079268 0.96199177 0.92574115 1
C C7 1 0.61957245 0.30767072 0.58532055 1
C C8 1 0.94974076 0.37156349 0.25403541 1
C C9 1 0.70078310 0.12751061 0.92537058 1
| -154.186168 |
8,040 | C-177240-673-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42488000
_cell_length_b 5.78458000
_cell_length_c 9.62331000
_cell_angle_alpha 53.94972000
_cell_angle_beta 75.56177000
_cell_angle_gamma 78.12075000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 105.38723420
_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 -0.09622219 0.54682247 0.76740937 1
C C1 1 0.27473178 0.25876336 0.04709274 1
C C2 1 0.80832502 0.36372028 0.95932396 1
C C3 1 0.43990826 0.49074804 0.26211822 1
C C4 1 0.29349212 1.02148330 0.64018464 1
C C5 1 0.79823725 0.20790861 0.54240541 1
C C6 1 1.19830441 0.04695032 0.22939172 1
C C7 1 0.63547022 0.42024579 0.59665139 1
C C8 1 0.51735642 0.70135906 0.07946357 1
C C9 1 0.90237074 0.38844303 0.35039185 1
C C10 1 0.12806423 1.02162662 0.80535504 1
C C11 1 0.05363367 -0.19397990 0.98992166 1
C C12 1 0.40811907 0.73302796 0.66951636 1
C C13 1 0.65937394 -0.05634516 0.31920323 1
C C14 1 0.06162831 0.33328949 0.71389479 1
C C15 1 0.57489346 0.73159512 0.50452926 1
| -154.115837 |
2,167 | C-73623-520-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42719000
_cell_length_b 4.15656000
_cell_length_c 7.15651000
_cell_angle_alpha 107.82897000
_cell_angle_beta 120.54010000
_cell_angle_gamma 90.11050000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.09521602
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.23894886 -0.02032597 0.86141328 1
C C1 1 0.30479722 0.35337779 0.90489855 1
C C2 1 0.93475987 0.27983561 0.32365609 1
C C3 1 0.87091635 0.73865222 0.61523553 1
C C4 1 0.22423460 0.59362409 0.51633377 1
C C5 1 -0.08551740 0.89710986 -0.02145669 1
C C6 1 0.84937861 0.52440334 -0.06427911 1
C C7 1 0.28792268 0.13485055 0.22480468 1
| -154.234463 |
1,193 | C-193954-5904-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44370000
_cell_length_b 4.79904000
_cell_length_c 5.49147000
_cell_angle_alpha 109.51565000
_cell_angle_beta 89.99612000
_cell_angle_gamma 104.58971000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.49349824
_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 0.25764944 0.98038538 0.04707210 1
C C1 1 0.98200828 0.43240389 0.65268706 1
C C2 1 0.26514405 0.98860563 0.31537640 1
C C3 1 0.69021923 0.83790211 0.38920138 1
C C4 1 0.89393443 0.26048672 0.83924914 1
C C5 1 0.52058431 0.50114580 0.28217222 1
C C6 1 0.15501251 0.78053961 0.76928642 1
C C7 1 0.40878074 0.28876027 0.01393034 1
C C8 1 0.43756154 0.33778464 0.47433032 1
C C9 1 0.72087157 0.91242664 0.67749893 1
| -154.180452 |
7,971 | C-189724-308-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42997000
_cell_length_b 2.43016000
_cell_length_c 8.49348000
_cell_angle_alpha 81.00750000
_cell_angle_beta 88.32510000
_cell_angle_gamma 59.99125000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.82826175
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.04469069 1.11561228 0.09175902 1
C C1 1 0.68654403 -0.04768061 0.76101907 1
C C2 1 0.71135704 0.78231591 0.09166804 1
C C3 1 0.88348106 0.55175970 0.42717730 1
C C4 1 0.55054158 0.21799540 0.42771642 1
C C5 1 0.35319420 0.61886931 0.76106756 1
| -154.459121 |
9,389 | C-157707-3900-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47512000
_cell_length_b 3.72187000
_cell_length_c 4.24701000
_cell_angle_alpha 115.98589000
_cell_angle_beta 90.00850000
_cell_angle_gamma 90.00198000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.16843721
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.84967067 0.88009141 0.75795439 1
C C1 1 0.84985890 0.72347771 0.03583592 1
C C2 1 0.34958504 0.33489853 0.25894974 1
C C3 1 0.84937694 0.31484609 1.03578000 1
C C4 1 0.34966007 0.76942070 0.53662657 1
C C5 1 0.35013158 0.92631575 0.25877107 1
| -154.285457 |
4,268 | C-27819-7124-63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46311000
_cell_length_b 6.72772000
_cell_length_c 8.12565000
_cell_angle_alpha 113.34384000
_cell_angle_beta 72.29266000
_cell_angle_gamma 100.59266000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 117.46289579
_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 0.51616782 0.64138726 0.72339156 1
C C1 1 -0.12863701 0.15163228 0.12036388 1
C C2 1 0.82876832 0.83997545 0.50812032 1
C C3 1 0.25741058 0.51034067 0.41382315 1
C C4 1 0.45196494 0.51570925 0.22079726 1
C C5 1 0.25211380 0.09645092 0.21132039 1
C C6 1 0.65142657 0.70159573 0.11222415 1
C C7 1 0.00580163 1.00036151 0.91225524 1
C C8 1 0.22258311 0.83394996 0.10757472 1
C C9 1 0.18097218 0.16109021 0.81694093 1
C C10 1 0.37161813 0.16715900 0.62913222 1
C C11 1 0.97305761 0.38706742 0.13457859 1
C C12 1 0.93668145 0.51943589 0.74145403 1
C C13 1 0.14806281 0.27733262 0.40486260 1
C C14 1 1.16073986 0.38178367 0.94390590 1
C C15 1 0.96210281 0.28411142 0.59683039 1
C C16 1 0.36844031 0.93907406 0.51871601 1
C C17 1 0.71258137 0.62579215 0.51656254 1
C C18 1 0.45230626 0.85888545 0.89468647 1
C C19 1 0.73848704 0.50438997 0.92763407 1
| -154.14065 |
7,357 | C-92140-8673-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48706000
_cell_length_b 2.48800000
_cell_length_c 6.57703000
_cell_angle_alpha 79.05735000
_cell_angle_beta 112.26727000
_cell_angle_gamma 120.05100000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.59984430
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.23726765 0.59621748 0.19166284 1
C C1 1 -0.01260636 0.59636747 -0.05833825 1
C C2 1 0.57095161 0.92985542 0.85830486 1
C C3 1 0.65338304 0.26286065 0.27444197 1
C C4 1 0.32108954 -0.07010925 0.60797599 1
C C5 1 -0.09567838 0.26326753 0.52449958 1
| -154.539432 |
6,505 | C-130542-9068-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46348000
_cell_length_b 3.38938000
_cell_length_c 6.13512000
_cell_angle_alpha 68.61878000
_cell_angle_beta 101.55093000
_cell_angle_gamma 68.67653000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.03446684
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.38678571 0.28071632 0.23116265 1
C C1 1 0.53875261 0.57675583 0.82980566 1
C C2 1 1.00645691 0.51637895 0.70422692 1
C C3 1 0.62708992 1.07569035 0.50647628 1
C C4 1 0.15917792 1.13655229 0.63198309 1
C C5 1 0.77968173 0.37012455 0.10520570 1
| -154.162468 |
2,399 | C-170358-474-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49002000
_cell_length_b 3.93957000
_cell_length_c 5.94647000
_cell_angle_alpha 82.30902000
_cell_angle_beta 77.96746000
_cell_angle_gamma 90.00985000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.51400576
_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 0.23693916 0.16960099 0.59596156 1
C C1 1 0.10696227 0.01247005 0.86292976 1
C C2 1 0.60063241 0.77298342 0.87573888 1
C C3 1 0.49787140 0.47048260 0.07573110 1
C C4 1 0.26377330 0.53564006 0.54432095 1
C C5 1 0.90030755 0.93276635 0.26495824 1
C C6 1 0.39413784 0.69385321 0.27752755 1
C C7 1 1.00331618 0.23564341 0.06511712 1
C C8 1 0.71775583 0.67946178 0.63559356 1
C C9 1 0.78259905 1.02535063 0.50530959 1
| -154.336541 |
4,771 | C-172933-8739-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48052000
_cell_length_b 3.69013000
_cell_length_c 4.83862000
_cell_angle_alpha 111.49906000
_cell_angle_beta 104.75092000
_cell_angle_gamma 109.71010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99109932
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.68970416 0.86815154 0.32689878 1
C C1 1 0.71275780 0.21251614 0.02927916 1
C C2 1 0.41462721 0.39557819 0.25151083 1
C C3 1 0.43971162 0.73951597 0.95367560 1
C C4 1 0.39823787 1.15546828 0.45779381 1
C C5 1 -0.27042496 0.45148239 -0.17743388 1
| -154.309566 |
7,891 | C-107760-8155-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44287000
_cell_length_b 4.19649000
_cell_length_c 6.50213000
_cell_angle_alpha 69.79056000
_cell_angle_beta 79.17255000
_cell_angle_gamma 89.91841000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 61.29338290
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.11410901 0.54590078 0.00534145 1
C C1 1 0.56183409 0.62186758 0.65337608 1
C C2 1 0.58202525 0.98804240 0.61355698 1
C C3 1 0.44031837 0.53712285 0.89942893 1
C C4 1 0.22795771 0.60235155 0.31733550 1
C C5 1 0.78250332 0.59507709 0.21108666 1
C C6 1 0.10764459 0.51679178 0.56342877 1
C C7 1 0.08783598 0.15047486 0.60347761 1
| -154.213281 |
8,089 | C-172957-5425-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43087000
_cell_length_b 4.67105000
_cell_length_c 3.93904000
_cell_angle_alpha 96.13810000
_cell_angle_beta 90.88576000
_cell_angle_gamma 106.09279000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.68001540
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.34348709 0.74172403 0.69582484 1
C C1 1 0.89720084 -0.14825635 0.58271461 1
C C2 1 0.23134079 0.51940395 0.91783538 1
C C3 1 1.01127642 0.07651845 0.36475282 1
C C4 1 0.67747958 0.40902826 0.03014568 1
C C5 1 0.56486248 0.18639086 0.25150367 1
| -154.445177 |
396 | C-134204-8080-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47622000
_cell_length_b 4.79310000
_cell_length_c 4.18444000
_cell_angle_alpha 64.12613000
_cell_angle_beta 89.99943000
_cell_angle_gamma 89.99676000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.68566676
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.72902575 0.90774382 0.47526460 1
C C1 1 0.22896985 0.41976871 0.08862408 1
C C2 1 0.22912722 0.75321933 0.42220785 1
C C3 1 0.22902903 0.42001517 0.71909229 1
C C4 1 0.72902240 0.26516140 0.66620982 1
C C5 1 0.72887977 0.26489370 0.29625587 1
C C6 1 0.22913144 0.75342036 0.05278293 1
C C7 1 0.72914424 0.90797300 0.84522376 1
| -154.407288 |
4,986 | C-40124-9886-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46241000
_cell_length_b 4.27911000
_cell_length_c 5.58560000
_cell_angle_alpha 97.04945000
_cell_angle_beta 89.66632000
_cell_angle_gamma 92.43517000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.35737077
_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 0.14243855 0.72173177 0.53548256 1
C C1 1 0.99668881 0.60719436 0.26814714 1
C C2 1 0.14864163 0.63505945 0.79429744 1
C C3 1 0.69042294 0.93988029 0.53525454 1
C C4 1 0.63078014 0.46930641 0.86954658 1
C C5 1 0.33971434 0.09512724 0.16153206 1
C C6 1 0.69669112 0.12246670 0.78555560 1
C C7 1 0.49042293 0.45127789 0.15249245 1
C C8 1 0.20904663 0.98536892 0.89778230 1
C C9 1 0.83251970 -0.02616503 0.27393822 1
| -154.066564 |
168 | C-9608-2433-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43222000
_cell_length_b 4.20114000
_cell_length_c 6.15353000
_cell_angle_alpha 90.69851000
_cell_angle_beta 65.36874000
_cell_angle_gamma 89.83522000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.14964404
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.53865298 0.85670382 0.97879759 1
C C1 1 0.53922786 0.52384556 -0.02126426 1
C C2 1 1.03887492 0.35669186 -0.02136979 1
C C3 1 -0.02476838 0.20103968 0.48113966 1
C C4 1 0.03916798 0.02385151 0.97874806 1
C C5 1 0.47458253 0.03389411 0.48131410 1
C C6 1 0.47483714 0.70105622 0.48146451 1
C C7 1 -0.02557611 0.53392035 0.48141133 1
| -154.448331 |
10,149 | C-50197-3582-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48906000
_cell_length_b 6.26803000
_cell_length_c 8.07588000
_cell_angle_alpha 62.16297000
_cell_angle_beta 72.05423000
_cell_angle_gamma 89.98867000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 104.43764932
_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 0.75201865 0.76922318 0.81359128 1
C C1 1 0.56191380 0.93490266 0.50021730 1
C C2 1 -0.03424209 1.02819882 0.09618874 1
C C3 1 0.19324536 0.11741811 0.87323562 1
C C4 1 0.39811157 0.32852091 0.16302145 1
C C5 1 0.16797292 0.92025855 0.39445726 1
C C6 1 -0.22910929 0.04621581 0.79563258 1
C C7 1 0.53533945 0.61121226 0.02928320 1
C C8 1 0.92733028 0.61706656 0.13707799 1
C C9 1 0.36190998 0.46007895 0.70313777 1
C C10 1 -0.20413963 0.34507057 0.26576246 1
C C11 1 0.57713134 0.19048024 0.48461475 1
C C12 1 -0.01544151 0.22852326 0.57736543 1
C C13 1 0.81695279 0.74714056 0.24557395 1
C C14 1 0.39613816 1.09955590 0.16518802 1
C C15 1 0.98081529 0.46964802 0.58247725 1
C C16 1 0.18788629 0.69600304 0.37575267 1
C C17 1 0.34754213 0.72445031 0.71810048 1
| -154.223735 |
129 | C-130509-1794-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42991000
_cell_length_b 3.10042000
_cell_length_c 5.84921000
_cell_angle_alpha 85.93755000
_cell_angle_beta 101.90402000
_cell_angle_gamma 89.79265000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.00292280
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.94144730 0.54026945 0.93219849 1
C C1 1 0.49691710 0.43135519 0.04442457 1
C C2 1 -0.16964166 -0.23485672 0.71124752 1
C C3 1 0.27491917 0.87442744 0.59907799 1
C C4 1 0.60818325 0.20740872 0.26561472 1
C C5 1 0.16369364 1.09864603 0.37792301 1
| -154.456136 |
2,060 | C-157681-4063-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47791000
_cell_length_b 4.14495000
_cell_length_c 6.07144000
_cell_angle_alpha 85.53935000
_cell_angle_beta 101.77873000
_cell_angle_gamma 89.99286000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.85246655
_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 0.78528111 0.59005050 0.43453049 1
C C1 1 0.86510472 0.85348242 0.59257525 1
C C2 1 0.36483932 0.07253426 0.59204571 1
C C3 1 -0.00861642 0.81499715 0.85509950 1
C C4 1 0.15450109 0.28232013 0.17897505 1
C C5 1 0.62238864 0.11283657 0.11404551 1
C C6 1 0.10814328 0.62404913 0.08271077 1
C C7 1 0.28426661 0.37193213 0.43244514 1
C C8 1 0.49609039 0.02515028 0.86468397 1
C C9 1 0.66273736 0.75537362 0.19287102 1
| -154.126905 |
4,745 | C-9640-3271-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48220000
_cell_length_b 3.98000000
_cell_length_c 8.13024000
_cell_angle_alpha 89.46917000
_cell_angle_beta 90.00087000
_cell_angle_gamma 89.99950000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 80.31646215
_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 0.73818396 0.51950239 0.21757839 1
C C1 1 0.73815889 0.22394571 0.08349410 1
C C2 1 0.23864891 -0.09993780 0.49213560 1
C C3 1 0.23857111 0.52882033 0.49092451 1
C C4 1 0.23832299 0.02828764 0.31399914 1
C C5 1 0.23826203 0.41046204 0.31342862 1
C C6 1 0.23816867 0.22401952 0.98680327 1
C C7 1 0.73860735 0.39591708 0.56620972 1
C C8 1 0.73824201 0.92347899 0.21803255 1
C C9 1 0.73829293 0.21765650 0.73057543 1
C C10 1 0.23821389 0.22053327 0.82324972 1
C C11 1 0.73860337 1.02938922 0.56825954 1
| -154.210587 |
9,753 | C-53836-3159-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44813000
_cell_length_b 4.19850000
_cell_length_c 7.95827000
_cell_angle_alpha 62.11134000
_cell_angle_beta 107.88565000
_cell_angle_gamma 90.00790000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.79558832
_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 0.95444277 0.58730358 0.97288026 1
C C1 1 0.15265020 0.67259098 0.67528924 1
C C2 1 0.70750951 0.79964438 0.72963671 1
C C3 1 -0.45567754 0.65959964 0.06285032 1
C C4 1 0.77146763 0.42381178 0.28957372 1
C C5 1 0.59275698 0.22562344 0.61351604 1
C C6 1 0.01517673 0.19548957 0.03063644 1
C C7 1 0.52400344 1.03180225 0.03914611 1
C C8 1 1.12384663 0.38669613 0.64513358 1
C C9 1 0.37053465 0.34641614 0.38937427 1
| -154.222042 |
1,236 | C-22155-1943-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43760000
_cell_length_b 6.47440000
_cell_length_c 8.79659000
_cell_angle_alpha 104.60181000
_cell_angle_beta 106.74610000
_cell_angle_gamma 78.08961000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 127.29945145
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.11968444 0.76257596 0.65253002 1
C C1 1 0.78437747 -0.10401180 0.98862543 1
C C2 1 0.44032728 0.71541487 0.24742514 1
C C3 1 0.02371543 0.36793344 0.23092583 1
C C4 1 1.03754932 -0.01928625 0.74516418 1
C C5 1 0.11644678 0.41465225 0.41002710 1
C C6 1 0.18723911 -0.01210828 0.92218997 1
C C7 1 0.88279995 0.65199539 0.93839581 1
C C8 1 0.63738384 0.66210390 0.60832709 1
C C9 1 0.40380109 0.95471315 0.26175214 1
C C10 1 0.18445230 0.22920814 -0.02970321 1
C C11 1 0.78350292 1.01401795 0.17323105 1
C C12 1 0.54060517 0.29978554 -0.11500094 1
C C13 1 -0.02624878 0.60652426 0.23590923 1
C C14 1 0.19130945 0.08435027 0.52866595 1
C C15 1 0.64884071 0.47973818 0.48540798 1
C C16 1 0.50354161 0.25399249 0.15397050 1
C C17 1 0.61290802 1.04604217 0.44437740 1
C C18 1 0.42862239 0.10763327 0.71297043 1
C C19 1 0.41217298 0.54124147 -0.09192060 1
| -154.112049 |
1,441 | C-193924-4401-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03237000
_cell_length_b 4.20986000
_cell_length_c 4.21073000
_cell_angle_alpha 120.00444000
_cell_angle_beta 103.24778000
_cell_angle_gamma 102.08003000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.83308812
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.80186256 0.12056330 0.46466687 1
C C1 1 0.79315694 0.45085583 0.79494217 1
C C2 1 0.80186256 0.45389663 0.13133353 1
C C3 1 0.79315694 0.11752250 0.12827550 1
C C4 1 -0.19813744 0.78722997 0.79800020 1
C C5 1 0.79315694 0.78418917 0.46160883 1
| -154.431955 |
5,733 | C-150715-7121-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45269000
_cell_length_b 5.82515000
_cell_length_c 11.10046000
_cell_angle_alpha 99.30171000
_cell_angle_beta 106.41985000
_cell_angle_gamma 114.38679000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 131.33375211
_cell_formula_units_Z 22
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.94265308 0.89353116 0.84007453 1
C C1 1 0.04532614 0.32176912 0.94022612 1
C C2 1 0.33458895 0.22665788 0.49093951 1
C C3 1 0.71386242 0.35725318 0.02533212 1
C C4 1 -0.09470854 0.50735884 0.72635318 1
C C5 1 0.05669806 0.46213338 0.15753240 1
C C6 1 0.90288569 0.94911953 0.37519378 1
C C7 1 0.64494636 0.26747643 0.30277164 1
C C8 1 0.20472548 0.77045578 0.36953677 1
C C9 1 0.83968921 0.72349344 0.92744413 1
C C10 1 0.55102061 0.66518502 0.71376153 1
C C11 1 0.06598101 -0.13350195 1.06733979 1
C C12 1 -0.06686976 0.36919750 0.45205224 1
C C13 1 -0.40643582 0.04935872 -0.16991812 1
C C14 1 0.52417956 0.24003840 0.63082273 1
C C15 1 0.72635825 0.50104968 0.24161676 1
C C16 1 0.59913335 0.82551548 0.62248233 1
C C17 1 0.70448367 0.93189535 0.13064621 1
C C18 1 1.25873252 0.66175751 0.48418215 1
C C19 1 0.94756039 0.09092074 0.26861349 1
C C20 1 0.12894301 0.54999993 0.87966848 1
C C21 1 0.34883675 1.00892676 0.67423365 1
| -154.161166 |
865 | C-141026-3786-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47309000
_cell_length_b 3.23375000
_cell_length_c 6.99800000
_cell_angle_alpha 54.15262000
_cell_angle_beta 57.99982000
_cell_angle_gamma 67.50976000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.25847431
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.31389630 0.43297741 0.12561312 1
C C1 1 0.41197546 1.00930179 0.53493655 1
C C2 1 0.00928757 0.15805572 0.75407201 1
C C3 1 0.06435241 0.16272266 0.38206764 1
C C4 1 0.96702996 0.58593840 0.97258178 1
C C5 1 0.37145610 0.43647842 0.75321051 1
| -154.250839 |
2,388 | C-92105-6529-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47778000
_cell_length_b 2.47818000
_cell_length_c 6.31205000
_cell_angle_alpha 101.32636000
_cell_angle_beta 78.67794000
_cell_angle_gamma 120.01081000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.68811716
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.73208630 0.06886872 0.41843609 1
C C1 1 0.37176373 0.43100177 0.50230627 1
C C2 1 0.29018312 0.51636388 0.75306446 1
C C3 1 0.81585028 0.98559024 0.16723918 1
C C4 1 0.59576589 0.21059530 0.83602631 1
C C5 1 0.51132038 0.29189997 0.08349718 1
| -154.528215 |
9,183 | C-106851-9046-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43537000
_cell_length_b 3.84014000
_cell_length_c 8.36876000
_cell_angle_alpha 130.73681000
_cell_angle_beta 90.03736000
_cell_angle_gamma 90.10479000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.30306338
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.11653659 0.44800864 0.45939166 1
C C1 1 0.38350039 0.44653342 0.04196495 1
C C2 1 0.88364522 0.44649637 0.79196640 1
C C3 1 0.38348743 0.44819539 0.20944367 1
C C4 1 0.38351187 0.44769891 0.70930808 1
C C5 1 0.88363936 0.44691302 0.29209589 1
C C6 1 -0.11663764 0.44787181 0.95933676 1
C C7 1 0.38361787 0.44665325 0.54201448 1
| -154.472365 |
9,058 | C-96709-3568-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92951000
_cell_length_b 3.63933000
_cell_length_c 4.73137000
_cell_angle_alpha 101.40744000
_cell_angle_beta 106.14389000
_cell_angle_gamma 107.83700000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.86108597
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.87151682 0.30226846 0.39941774 1
C C1 1 0.36617765 0.74050495 0.89999150 1
C C2 1 0.06510426 0.70649619 0.59092740 1
C C3 1 0.56072045 1.14508380 0.09132290 1
C C4 1 0.06584830 0.08753690 0.59194998 1
C C5 1 0.36493401 0.35935001 0.89900167 1
| -154.123066 |
820 | C-80157-890-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43330000
_cell_length_b 4.16731000
_cell_length_c 6.47637000
_cell_angle_alpha 96.53849000
_cell_angle_beta 100.77828000
_cell_angle_gamma 90.01405000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 64.07861842
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.63936136 0.62350500 0.26130924 1
C C1 1 0.42503763 0.68088810 0.82571273 1
C C2 1 -0.24950538 0.62546360 0.48449831 1
C C3 1 0.97145112 0.54910997 0.91998928 1
C C4 1 0.44843033 1.03495157 0.86574806 1
C C5 1 0.30386260 0.62751616 0.59152090 1
C C6 1 0.08616684 0.61634048 0.15370469 1
C C7 1 0.95692678 0.19443142 -0.11701702 1
| -154.28028 |
4,280 | C-136231-9145-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82573000
_cell_length_b 3.62422000
_cell_length_c 4.81491000
_cell_angle_alpha 112.09689000
_cell_angle_beta 91.29741000
_cell_angle_gamma 86.04372000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.57879637
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.64657334 0.70808220 0.43982844 1
C C1 1 0.64598125 0.08964534 0.44003963 1
C C2 1 0.64650852 0.64950151 0.94067331 1
C C3 1 0.64649911 0.43566605 0.13203726 1
C C4 1 -0.35342905 0.49454936 0.63134015 1
C C5 1 0.64719643 0.05444964 0.13224711 1
| -154.145503 |
6,564 | C-170370-9311-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01716000
_cell_length_b 4.86808000
_cell_length_c 5.65929000
_cell_angle_alpha 48.34754000
_cell_angle_beta 61.84647000
_cell_angle_gamma 76.29635000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.41380421
_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 0.73205242 0.83182606 0.59603962 1
C C1 1 0.37393382 0.98934144 0.19744934 1
C C2 1 0.35406439 0.70410520 0.84750246 1
C C3 1 0.60122741 0.45868308 0.35068120 1
C C4 1 0.21998152 0.34983573 0.59472467 1
C C5 1 0.71146589 0.84129383 0.10338730 1
C C6 1 0.22355389 0.32326985 1.10454766 1
C C7 1 1.08917560 -0.03099628 0.85165137 1
C C8 1 0.84189740 0.21450460 0.34833690 1
C C9 1 1.06995556 0.68383609 0.50226928 1
| -154.195779 |
714 | C-134213-109-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49176000
_cell_length_b 2.49386000
_cell_length_c 8.44092000
_cell_angle_alpha 88.04044000
_cell_angle_beta 89.72269000
_cell_angle_gamma 92.06730000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.38696438
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.45700723 0.77449046 0.43379644 1
C C1 1 0.45658485 0.77362512 0.60746216 1
C C2 1 0.95550422 0.78251287 0.68678764 1
C C3 1 0.45312451 -0.19923221 1.10683588 1
C C4 1 0.45441956 0.29291513 0.18667988 1
C C5 1 0.95391855 0.79398414 0.85415342 1
C C6 1 0.45599365 0.28254224 0.35403923 1
C C7 1 0.45282794 0.80186266 0.93355035 1
| -154.08154 |
8,536 | C-106899-908-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18874000
_cell_length_b 3.41303000
_cell_length_c 5.51004000
_cell_angle_alpha 86.87273000
_cell_angle_beta 65.52564000
_cell_angle_gamma 105.91889000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.66085495
_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 0.36841536 0.27103885 0.91597469 1
C C1 1 0.72307544 0.96875390 0.59921694 1
C C2 1 0.37254020 0.06494263 0.68482929 1
C C3 1 1.03153670 0.65075290 -0.21622908 1
C C4 1 1.02253068 0.39115413 1.03714670 1
C C5 1 0.72759385 0.76191768 0.36768602 1
C C6 1 0.07362841 0.64207281 0.24705272 1
C C7 1 0.65179886 0.09274418 0.21476250 1
C C8 1 0.44405304 0.93968540 0.06842945 1
C C9 1 0.06371490 0.38186330 0.50089779 1
C C10 1 0.66183182 0.70423428 0.84683044 1
C C11 1 0.43400694 0.32840986 0.43673805 1
| -154.222433 |
6,148 | C-53806-1811-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48046000
_cell_length_b 3.68839000
_cell_length_c 4.83459000
_cell_angle_alpha 68.58611000
_cell_angle_beta 104.85600000
_cell_angle_gamma 70.32681000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.95664028
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.11111054 0.68039536 0.79493989 1
C C1 1 0.13367941 0.33546756 0.49712949 1
C C2 1 0.83596733 0.15318272 0.71930103 1
C C3 1 0.15030820 0.09610133 0.29047404 1
C C4 1 0.86010065 0.80838793 0.42136330 1
C C5 1 0.81959797 0.39299801 -0.07425935 1
| -154.306737 |
9,811 | C-157670-1845-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42912000
_cell_length_b 3.84974000
_cell_length_c 4.47116000
_cell_angle_alpha 128.73769000
_cell_angle_beta 106.16454000
_cell_angle_gamma 82.54739000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.14219828
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.10688785 0.40682973 0.48766506 1
C C1 1 0.58525562 1.05999991 0.83437985 1
C C2 1 0.08496645 0.00178316 0.27447297 1
C C3 1 0.89206819 0.78795332 0.86797691 1
C C4 1 0.58436934 0.44061357 0.21496470 1
C C5 1 0.39253235 0.84576690 0.42768252 1
| -154.12869 |
7,005 | C-170329-7952-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63065000
_cell_length_b 4.23216000
_cell_length_c 3.28113000
_cell_angle_alpha 84.67603000
_cell_angle_beta 75.44124000
_cell_angle_gamma 48.33010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.25782834
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.21505566 0.15316878 -0.04951966 1
C C1 1 0.30324268 0.30167304 0.52405503 1
C C2 1 0.41730052 0.56937936 0.57902349 1
C C3 1 0.66466817 0.94064977 0.16218166 1
C C4 1 0.85387879 0.51413811 0.31083198 1
C C5 1 0.10166608 0.88530073 0.89626241 1
| -154.201988 |
8,954 | C-130503-1906-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48125000
_cell_length_b 4.84397000
_cell_length_c 4.21950000
_cell_angle_alpha 47.40865000
_cell_angle_beta 89.99331000
_cell_angle_gamma 104.84553000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00053941
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.02550735 0.42751527 0.76063544 1
C C1 1 0.14346472 0.67049191 0.89041181 1
C C2 1 0.56506781 0.51374017 0.17811932 1
C C3 1 0.60390426 0.58426701 0.47292792 1
C C4 1 0.34424912 1.06849734 0.41688691 1
C C5 1 0.82472295 0.02950984 0.23416033 1
| -154.309617 |
8,982 | C-189715-4459-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23244000
_cell_length_b 3.63075000
_cell_length_c 3.28046000
_cell_angle_alpha 75.44424000
_cell_angle_beta 84.67680000
_cell_angle_gamma 48.30687000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.24080348
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.11229823 0.22267260 0.64402612 1
C C1 1 0.32428343 0.77377243 0.43020356 1
C C2 1 0.68533365 0.41230514 0.79093299 1
C C3 1 0.47318924 0.86098939 1.00471430 1
C C4 1 0.05723075 0.65904342 0.37624574 1
C C5 1 0.74104810 -0.02498079 0.05845039 1
| -154.19923 |
5,565 | C-148232-7880-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54758000
_cell_length_b 4.75393000
_cell_length_c 6.61415000
_cell_angle_alpha 90.17961000
_cell_angle_beta 67.65472000
_cell_angle_gamma 89.34434000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 74.08175394
_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 0.73877625 0.02825052 0.94909276 1
C C1 1 0.11730421 0.95655933 0.07315004 1
C C2 1 0.88545229 0.27902206 0.79994079 1
C C3 1 0.52985479 0.87340554 0.65450661 1
C C4 1 -0.23809640 0.79682825 0.42567993 1
C C5 1 0.76314563 0.55156403 0.92737240 1
C C6 1 0.76954397 0.28557407 0.41582270 1
C C7 1 -0.11294456 1.03362333 0.30165678 1
C C8 1 1.12420104 0.61526206 1.06850254 1
C C9 1 0.52332254 0.21490885 0.65977015 1
C C10 1 0.90865443 -0.19765844 0.77871454 1
C C11 1 -0.12095369 0.54445251 0.31248826 1
| -154.207853 |
4,212 | C-136204-3885-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47518000
_cell_length_b 3.72185000
_cell_length_c 4.24847000
_cell_angle_alpha 64.01635000
_cell_angle_beta 90.01316000
_cell_angle_gamma 90.00917000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.18186087
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.24267527 0.05049168 0.48855072 1
C C1 1 0.74248494 0.66177798 0.26594647 1
C C2 1 0.24261059 0.45919617 0.48843963 1
C C3 1 0.24264248 0.61597258 0.76647693 1
C C4 1 0.74241278 0.07058825 0.26562796 1
C C5 1 0.74266233 0.50537583 0.98767840 1
| -154.284175 |
2,403 | C-136255-5449-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52955000
_cell_length_b 5.31588000
_cell_length_c 4.72024000
_cell_angle_alpha 78.50547000
_cell_angle_beta 90.05563000
_cell_angle_gamma 90.01777000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 62.19900683
_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 0.06418119 0.47468297 1.02254958 1
C C1 1 0.06531404 0.24276832 0.26037401 1
C C2 1 0.56651836 0.09836739 0.70047891 1
C C3 1 0.56559911 0.07269594 0.23785169 1
C C4 1 0.56582047 0.89409118 0.52457191 1
C C5 1 0.06617086 0.76813658 0.97301953 1
C C6 1 0.06584588 0.75309973 0.63812355 1
C C7 1 1.06638688 0.25220770 0.59839379 1
C C8 1 0.56647570 -0.07128161 0.99805293 1
C C9 1 0.06493650 0.47382130 0.73732798 1
| -154.079777 |
4,239 | C-152597-8815-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72843000
_cell_length_b 3.72854000
_cell_length_c 3.72869000
_cell_angle_alpha 109.48401000
_cell_angle_beta 109.49079000
_cell_angle_gamma 109.48805000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.87817445
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.01499015 0.71452142 0.44174947 1
C C1 1 0.26548895 0.96517136 0.94179687 1
C C2 1 0.26438649 0.71486170 0.19140410 1
C C3 1 0.01554666 0.21469131 0.94205151 1
C C4 1 0.76447538 0.96438154 0.44206577 1
C C5 1 0.76551256 0.21445467 0.19222638 1
| -154.084155 |
1,480 | C-130532-5775-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48514000
_cell_length_b 5.12441000
_cell_length_c 5.64667000
_cell_angle_alpha 56.60479000
_cell_angle_beta 89.95430000
_cell_angle_gamma 89.97090000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.03690229
_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 0.61182742 0.44272789 -0.01437815 1
C C1 1 0.61193675 0.24279635 0.87594636 1
C C2 1 0.11197294 0.04737571 0.97402607 1
C C3 1 0.11205443 0.96065584 0.28634305 1
C C4 1 0.61198475 0.14038832 0.29330887 1
C C5 1 0.61210455 0.13985147 0.56173189 1
C C6 1 0.11190103 0.63088272 0.53095961 1
C C7 1 0.11200662 0.63084254 0.83429872 1
C C8 1 0.61203037 0.44286368 0.56701041 1
C C9 1 1.11185124 -0.03935073 0.74827219 1
| -154.147372 |
5,062 | C-102891-3492-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48180000
_cell_length_b 4.69640000
_cell_length_c 6.86706000
_cell_angle_alpha 71.33896000
_cell_angle_beta 90.05520000
_cell_angle_gamma 74.64363000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.80158002
_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 0.57788117 0.52773056 0.66169419 1
C C1 1 0.64749322 0.38871771 0.35453374 1
C C2 1 0.47302429 0.73435584 0.76469804 1
C C3 1 0.36342810 0.96339280 0.30683935 1
C C4 1 0.47599465 0.73064612 0.97924067 1
C C5 1 0.30661083 0.06916133 0.65819131 1
C C6 1 0.75199695 0.18000713 0.74924559 1
C C7 1 0.86942494 0.94702485 0.98017872 1
C C8 1 0.52633217 0.63886537 0.44227353 1
C C9 1 0.80519949 0.07534267 0.15933233 1
C C10 1 1.25009685 0.18568927 0.43146579 1
C C11 1 0.63018625 0.42281374 0.13479944 1
| -154.092538 |
2,977 | C-57172-7289-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49038000
_cell_length_b 4.07716000
_cell_length_c 7.78998000
_cell_angle_alpha 105.23205000
_cell_angle_beta 89.98857000
_cell_angle_gamma 89.99051000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 76.31824192
_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 0.15013908 0.44245648 0.74063152 1
C C1 1 0.65065696 1.02658964 0.50357732 1
C C2 1 0.15031497 0.32262197 0.09374208 1
C C3 1 0.15041894 0.84698562 0.74056498 1
C C4 1 0.65008726 0.50143183 0.85708579 1
C C5 1 0.65023018 0.26862960 -0.01454747 1
C C6 1 1.15103499 0.58708580 0.26768814 1
C C7 1 0.15049579 0.08017614 0.61212767 1
C C8 1 0.65034992 0.90610405 0.85706592 1
C C9 1 0.65084171 0.11882259 0.32964393 1
C C10 1 0.15079925 0.23185691 0.26791643 1
C C11 1 0.65103907 0.76329247 0.32897819 1
| -154.107768 |
8,748 | C-53814-5771-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48672000
_cell_length_b 2.48654000
_cell_length_c 5.55924000
_cell_angle_alpha 102.92854000
_cell_angle_beta 102.92660000
_cell_angle_gamma 89.97755000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.60950398
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.46257811 0.46479855 0.83237159 1
C C1 1 0.37915016 0.88136288 0.66565261 1
C C2 1 0.79591144 0.79813188 0.49903826 1
C C3 1 0.71248349 0.21469622 0.33231928 1
C C4 1 1.04581683 0.54802955 0.99898594 1
C C5 1 0.12924477 0.13146522 0.16570492 1
| -154.551354 |
4,099 | C-141037-8469-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47307000
_cell_length_b 5.30732000
_cell_length_c 5.77091000
_cell_angle_alpha 108.43791000
_cell_angle_beta 94.73836000
_cell_angle_gamma 118.42508000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 85.21087132
_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 0.32004094 0.27052103 1.00591989 1
C C1 1 0.81524534 0.55300370 0.63086031 1
C C2 1 0.14438008 0.66965457 0.87713337 1
C C3 1 0.06173137 0.79926157 0.12268102 1
C C4 1 0.35704242 0.23280100 0.54417025 1
C C5 1 0.46956742 0.99026273 0.36056788 1
C C6 1 0.75502137 0.83059352 0.66097237 1
C C7 1 0.97147511 1.04672338 0.09287622 1
C C8 1 0.47035499 0.73089369 0.40984952 1
C C9 1 0.56678888 0.85544070 0.87712614 1
C C10 1 0.98527902 0.50626690 0.39287389 1
C C11 1 0.93799334 0.19811418 0.34442367 1
C C12 1 0.68964937 0.56633216 0.21035720 1
C C13 1 0.19173914 0.14133087 0.74871999 1
| -154.160515 |
7,350 | C-56477-948-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48674000
_cell_length_b 4.53074000
_cell_length_c 7.23079000
_cell_angle_alpha 82.23575000
_cell_angle_beta 58.92409000
_cell_angle_gamma 74.06173000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.09127048
_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 0.49611102 0.35092655 0.74836501 1
C C1 1 0.28934802 0.89382434 0.70543532 1
C C2 1 0.61786594 0.59594418 0.58577782 1
C C3 1 0.38242477 0.51955283 0.10198550 1
C C4 1 0.26459289 0.87736501 0.06125044 1
C C5 1 0.21770508 -0.02571948 0.39307057 1
C C6 1 0.32484822 0.61603443 0.44088314 1
C C7 1 0.73385900 0.42571954 0.23224483 1
C C8 1 -0.21002650 0.32899243 0.89326781 1
C C9 1 0.85368594 0.06726217 0.27185830 1
C C10 1 -0.17409872 0.05356376 0.62774073 1
C C11 1 0.89839284 0.97153293 0.94023342 1
| -154.39215 |
3,249 | C-130540-5836-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45080000
_cell_length_b 3.94391000
_cell_length_c 7.12879000
_cell_angle_alpha 126.83364000
_cell_angle_beta 121.03201000
_cell_angle_gamma 89.95884000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.21201334
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.50026391 0.06646990 0.68912982 1
C C1 1 0.29280445 0.78635927 0.88439854 1
C C2 1 1.08789151 0.93891715 0.74746897 1
C C3 1 0.87991220 0.65869364 0.94243133 1
C C4 1 0.33991606 0.83010510 0.24889864 1
C C5 1 0.04035398 -0.10440295 0.38280619 1
| -154.262913 |
6,852 | C-113074-1713-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48396000
_cell_length_b 4.68262000
_cell_length_c 4.09785000
_cell_angle_alpha 83.04465000
_cell_angle_beta 89.53576000
_cell_angle_gamma 74.47622000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.57239860
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.09694584 0.92527360 0.18827463 1
C C1 1 0.77005296 0.58038619 0.89515650 1
C C2 1 0.48391699 0.15301704 0.65610116 1
C C3 1 0.82868185 0.46632752 0.25045388 1
C C4 1 0.25399909 0.61015549 0.36899141 1
C C5 1 -0.01366741 0.15120144 0.43061163 1
C C6 1 0.31415453 0.49434933 0.72457120 1
C C7 1 0.60006224 -0.07734622 0.96257509 1
| -154.370288 |
452 | C-9606-4988-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75118000
_cell_length_b 4.66454000
_cell_length_c 5.76916000
_cell_angle_alpha 51.77893000
_cell_angle_beta 91.40188000
_cell_angle_gamma 93.70511000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.03157994
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.30015026 0.52723435 0.24968132 1
C C1 1 0.30022850 0.39971079 0.53918505 1
C C2 1 0.30020925 0.21272627 1.01090620 1
C C3 1 0.30073564 0.89733042 0.01691196 1
C C4 1 0.30004657 0.52743434 0.70153088 1
C C5 1 0.30066222 0.89679511 0.56445610 1
C C6 1 0.30047939 0.02392132 0.72737493 1
C C7 1 0.30053088 0.21209270 0.25511685 1
| -154.154979 |
2,505 | C-172969-3693-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50278000
_cell_length_b 4.19685000
_cell_length_c 5.54546000
_cell_angle_alpha 81.24442000
_cell_angle_beta 89.34495000
_cell_angle_gamma 90.33378000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.56412431
_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 0.10373758 0.43315979 0.80404945 1
C C1 1 0.24312019 0.45037710 0.29949950 1
C C2 1 0.74054166 0.60683294 0.16740365 1
C C3 1 0.50276208 0.92941089 0.78473974 1
C C4 1 0.61120004 0.58385623 0.90180460 1
C C5 1 0.21613685 0.56675052 0.54077334 1
C C6 1 0.33844590 0.08392534 0.29003815 1
C C7 1 0.37854836 0.87499156 0.53199134 1
C C8 1 -0.00620086 1.08194488 0.87730236 1
C C9 1 0.85517680 -0.02234214 1.15708578 1
| -154.08616 |
1,099 | C-57113-4466-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48745000
_cell_length_b 5.17868000
_cell_length_c 7.02691000
_cell_angle_alpha 108.60709000
_cell_angle_beta 100.25313000
_cell_angle_gamma 118.64786000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.06759004
_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 0.48611712 -0.05375871 0.35995752 1
C C1 1 0.53781663 0.35151143 0.65277827 1
C C2 1 0.10288056 0.99282175 0.49957710 1
C C3 1 -0.01263993 0.81527148 0.62688341 1
C C4 1 0.06765859 0.64362859 0.13127386 1
C C5 1 0.55074157 0.45396123 0.47603819 1
C C6 1 0.92253728 0.05853699 0.01250566 1
C C7 1 0.57076324 0.69949284 0.02450066 1
C C8 1 0.59043560 0.85122314 0.76169791 1
C C9 1 0.68544346 0.26774905 0.11909629 1
C C10 1 0.82653368 0.29492061 0.34661539 1
C C11 1 0.26572650 0.51703031 0.77641634 1
| -154.266754 |
1,813 | C-193907-1650-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96615000
_cell_length_b 3.61157000
_cell_length_c 4.82689000
_cell_angle_alpha 68.21655000
_cell_angle_beta 109.05666000
_cell_angle_gamma 98.85692000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.35241507
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.81062108 0.34388283 0.08094735 1
C C1 1 0.80990628 0.72513434 0.08036107 1
C C2 1 0.80314351 0.37836318 0.76986487 1
C C3 1 0.80414264 0.99711468 0.77031214 1
C C4 1 0.80165233 0.78275485 0.57876081 1
C C5 1 0.81207137 0.93962881 0.27166365 1
| -154.142852 |
4,147 | C-148240-6826-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43235000
_cell_length_b 4.20274000
_cell_length_c 5.94364000
_cell_angle_alpha 86.05147000
_cell_angle_beta 72.35280000
_cell_angle_gamma 89.80765000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.75257654
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.20415383 0.17576302 0.83120520 1
C C1 1 0.70309586 0.00834483 0.83200914 1
C C2 1 0.95839209 0.39279628 0.33137854 1
C C3 1 0.20312996 0.50839788 0.83201160 1
C C4 1 -0.04261309 0.72543969 0.33204633 1
C C5 1 0.45831393 0.89279317 0.33138093 1
C C6 1 0.45729849 0.22545739 0.33204619 1
C C7 1 0.70413083 0.67570634 0.83120618 1
| -154.45293 |
1,868 | C-142748-3187-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44557000
_cell_length_b 5.79849000
_cell_length_c 5.74108000
_cell_angle_alpha 85.08784000
_cell_angle_beta 102.51574000
_cell_angle_gamma 101.77184000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 77.73271878
_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 0.89024622 0.71106409 0.86554096 1
C C1 1 0.82539694 0.18196618 0.25800225 1
C C2 1 0.23158845 0.77501033 0.49624134 1
C C3 1 0.57395598 0.32419305 0.61271038 1
C C4 1 0.47503809 0.54238335 0.20388498 1
C C5 1 0.34137926 0.55270796 0.91923216 1
C C6 1 0.65723204 0.01728313 0.09658284 1
C C7 1 0.42399525 0.29379717 0.34240911 1
C C8 1 0.15379499 0.36569733 0.72843200 1
C C9 1 0.79871027 0.78793536 0.61343224 1
C C10 1 1.07221555 0.88453893 0.05823635 1
C C11 1 0.07116936 0.68502471 0.25827800 1
| -154.135253 |
8,081 | C-189726-6424-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90777000
_cell_length_b 4.72768000
_cell_length_c 3.61946000
_cell_angle_alpha 106.16798000
_cell_angle_beta 99.48540000
_cell_angle_gamma 106.06349000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.31832344
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.94020195 0.17094606 1.00791932 1
C C1 1 0.24035890 0.48125277 0.66080838 1
C C2 1 0.75041266 -0.02010158 0.60389473 1
C C3 1 0.24036552 0.48137090 0.04170977 1
C C4 1 -0.05976389 0.17133773 0.38867256 1
C C5 1 0.43177756 0.67256531 0.44569654 1
| -154.104017 |
8,053 | C-141061-9666-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49102000
_cell_length_b 3.59313000
_cell_length_c 4.35312000
_cell_angle_alpha 95.69626000
_cell_angle_beta 106.62908000
_cell_angle_gamma 69.70109000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01476362
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.45236551 1.12098091 0.47324726 1
C C1 1 0.97549613 0.49079816 0.89122515 1
C C2 1 0.08216828 0.86140985 0.47328250 1
C C3 1 0.37035567 0.49063467 0.67909424 1
C C4 1 0.26442781 0.12113463 0.09732932 1
C C5 1 -0.10652411 0.86165918 0.09708454 1
| -154.197431 |
9,656 | C-96711-312-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28411000
_cell_length_b 4.19440000
_cell_length_c 4.61934000
_cell_angle_alpha 88.48367000
_cell_angle_beta 92.70349000
_cell_angle_gamma 58.79481000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.79163415
_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 0.07975526 0.38239943 0.27129362 1
C C1 1 0.88312609 0.64805225 0.47380221 1
C C2 1 0.68192827 0.58088581 0.67293217 1
C C3 1 0.47892781 0.18255375 0.87046814 1
C C4 1 0.27759376 0.78349739 0.06948777 1
C C5 1 0.47987156 0.84985626 0.87095406 1
C C6 1 0.27851058 0.45066488 0.07004259 1
C C7 1 0.88245856 -0.01925244 0.47335022 1
C C8 1 0.68304580 0.24809021 0.67372000 1
C C9 1 0.08066111 1.04950337 0.27185322 1
| -154.427859 |
8,156 | C-40144-9743-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45391000
_cell_length_b 4.58998000
_cell_length_c 5.35892000
_cell_angle_alpha 84.53002000
_cell_angle_beta 89.98244000
_cell_angle_gamma 74.54430000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.89211255
_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 -0.26087752 0.96832486 0.56730699 1
C C1 1 0.22518387 -0.00704108 0.14610653 1
C C2 1 0.34244454 0.76602176 0.96981923 1
C C3 1 0.28515965 0.87718234 0.41693750 1
C C4 1 0.48587987 0.47051310 0.13614617 1
C C5 1 1.06755748 0.30531078 1.05175915 1
C C6 1 0.56690578 0.31188506 0.62180487 1
C C7 1 0.45423372 0.53793573 0.39566031 1
C C8 1 1.02510843 0.39700309 0.76840022 1
C C9 1 0.85203718 0.74785067 0.80336794 1
| -154.204459 |
7,607 | C-56503-8782-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52398000
_cell_length_b 4.44869000
_cell_length_c 4.37065000
_cell_angle_alpha 106.09972000
_cell_angle_beta 85.81507000
_cell_angle_gamma 99.13958000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.53045086
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.40622503 0.82626657 0.02345508 1
C C1 1 0.69539188 0.13837118 0.53274940 1
C C2 1 0.48495628 0.80765965 0.38319877 1
C C3 1 0.64326761 0.32134857 0.82057696 1
C C4 1 -0.07767608 0.30274874 0.29602245 1
C C5 1 0.94750040 0.65180072 0.47613984 1
C C6 1 0.44290382 0.19244632 0.08930505 1
C C7 1 0.86903637 0.66536936 0.84370794 1
| -154.079236 |
1,839 | C-13665-1988-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75649000
_cell_length_b 3.85168000
_cell_length_c 4.37221000
_cell_angle_alpha 87.31322000
_cell_angle_beta 103.64398000
_cell_angle_gamma 105.87366000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.12065229
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.12156875 -0.03116099 0.60324500 1
C C1 1 0.98893340 0.19457985 0.36952020 1
C C2 1 -0.01224008 0.73598509 0.83354424 1
C C3 1 0.48605960 -0.02834148 0.60510065 1
C C4 1 0.61669524 0.74156260 0.83596430 1
C C5 1 0.30434002 0.34760353 0.22361546 1
C C6 1 0.61814168 0.20043808 0.37205853 1
C C7 1 0.30110689 0.58697132 0.98142602 1
| -154.076048 |
2,272 | C-90858-8157-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42582000
_cell_length_b 4.81032000
_cell_length_c 6.20205000
_cell_angle_alpha 67.78317000
_cell_angle_beta 78.69759000
_cell_angle_gamma 59.54702000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.75501389
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.46238208 1.15723183 0.64975585 1
C C1 1 0.27838634 0.98640133 0.35962313 1
C C2 1 0.86595469 0.20524508 0.74799013 1
C C3 1 0.38844181 -0.00409942 0.11302622 1
C C4 1 0.74602608 0.19693988 0.99507512 1
C C5 1 0.68288665 1.03392233 0.45785915 1
C C6 1 0.39179772 0.52546695 1.04058942 1
C C7 1 0.73701794 0.66555254 0.07119508 1
| -154.226809 |
1,882 | C-57124-393-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50224000
_cell_length_b 5.69094000
_cell_length_c 3.34249000
_cell_angle_alpha 80.45267000
_cell_angle_beta 66.45827000
_cell_angle_gamma 80.80545000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.90534656
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.85426202 -0.01350527 0.89977442 1
C C1 1 0.35599393 0.21796864 0.39380363 1
C C2 1 0.22692460 0.98675267 0.52847756 1
C C3 1 -0.15416200 0.44962267 -0.10884932 1
C C4 1 0.53974365 0.83715025 0.21283584 1
C C5 1 0.53035025 0.60009352 0.20410132 1
C C6 1 0.21826476 0.44986628 0.52012797 1
C C7 1 0.71786948 0.21811494 1.02776589 1
| -154.086546 |
994 | C-73667-436-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44331000
_cell_length_b 3.40339000
_cell_length_c 7.21704000
_cell_angle_alpha 96.75079000
_cell_angle_beta 90.16358000
_cell_angle_gamma 68.75995000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.49787111
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.98433829 0.80622732 1.01013311 1
C C1 1 0.87465320 0.02667679 0.19510589 1
C C2 1 0.61153643 0.56140724 0.72063992 1
C C3 1 0.31957766 1.13238232 0.28418216 1
C C4 1 0.82424593 0.13032962 0.58055097 1
C C5 1 0.54054263 0.69940204 0.92117225 1
C C6 1 1.04192048 0.69783750 0.62380406 1
C C7 1 0.25464397 0.26709336 0.48420794 1
| -154.149171 |
6,985 | C-134164-924-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48505000
_cell_length_b 4.70042000
_cell_length_c 9.17192000
_cell_angle_alpha 107.19612000
_cell_angle_beta 89.66490000
_cell_angle_gamma 65.98620000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.50547868
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.03511485 -0.06697952 0.42486846 1
C C1 1 0.49241436 0.04698430 0.20044570 1
C C2 1 0.44238927 0.06627235 0.37023280 1
C C3 1 0.38289823 0.07248796 0.69071478 1
C C4 1 0.42035725 0.50823954 0.09662727 1
C C5 1 0.69347487 0.25921901 0.94144310 1
C C6 1 0.87721061 0.12162189 0.60195760 1
C C7 1 1.11966617 0.86977707 0.11292766 1
C C8 1 0.68891470 0.45662148 0.57808223 1
C C9 1 0.60829341 0.73984248 0.71003831 1
C C10 1 0.19227396 0.58825787 0.36632656 1
C C11 1 0.05665462 0.89210984 0.94927317 1
C C12 1 0.12412490 0.32624993 0.85478762 1
C C13 1 0.21592770 0.41901394 0.47307242 1
C C14 1 0.72749705 0.70306998 0.86235127 1
C C15 1 0.32659642 0.40111418 0.21484775 1
| -154.116708 |
8,027 | C-106865-3848-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49467000
_cell_length_b 2.69866000
_cell_length_c 4.70262000
_cell_angle_alpha 107.00966000
_cell_angle_beta 102.54442000
_cell_angle_gamma 76.00919000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.26389672
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.94571286 0.46638314 0.57233327 1
C C1 1 0.17440591 0.41461070 0.81282193 1
C C2 1 0.46458766 0.59302799 0.29301955 1
C C3 1 0.49153719 0.13064280 0.80981916 1
C C4 1 0.65490704 0.28649950 0.09390409 1
C C5 1 0.62825095 0.75000890 0.57655066 1
C C6 1 0.14074226 0.64528997 0.14623320 1
C C7 1 0.97914633 0.23320010 0.23869923 1
| -154.077525 |
3,710 | C-91012-8547-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44760000
_cell_length_b 6.06076000
_cell_length_c 10.92398000
_cell_angle_alpha 67.74659000
_cell_angle_beta 92.96220000
_cell_angle_gamma 100.97935000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 147.19743119
_cell_formula_units_Z 22
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.73935536 0.30008345 0.54974705 1
C C1 1 0.74516503 0.28459752 0.19279744 1
C C2 1 0.20811022 0.17529632 0.02140093 1
C C3 1 0.37264684 0.62358960 0.19588156 1
C C4 1 0.70126315 0.17788660 -0.04283755 1
C C5 1 0.21074936 0.21968254 0.75550214 1
C C6 1 0.35844552 0.52115824 0.34473230 1
C C7 1 -0.21055051 0.65319174 -0.00645909 1
C C8 1 1.23217673 0.27134597 0.61744447 1
C C9 1 1.07295802 -0.07779120 0.26986502 1
C C10 1 -0.27032887 0.17862094 0.34724802 1
C C11 1 0.70976702 0.20258369 0.82272219 1
C C12 1 0.70690227 0.72436992 0.72668062 1
C C13 1 0.67697599 0.79353109 0.58771544 1
C C14 1 0.79845862 0.38097578 0.40266852 1
C C15 1 0.82478186 0.56209224 0.13931908 1
C C16 1 0.17568347 0.84915995 0.52013701 1
C C17 1 0.27577210 0.67688170 0.92746767 1
C C18 1 0.49996969 0.78638362 0.27007020 1
C C19 1 0.22485198 0.71136468 0.79199492 1
C C20 1 0.19381387 0.17449423 0.15657067 1
C C21 1 0.17095088 0.01862866 0.38180568 1
| -154.304767 |
7,999 | C-184044-1943-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47961000
_cell_length_b 2.56468000
_cell_length_c 5.73103000
_cell_angle_alpha 89.70980000
_cell_angle_beta 77.54287000
_cell_angle_gamma 90.02194000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.58742826
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.53259667 0.32670887 0.41777459 1
C C1 1 -0.12711859 0.82309655 0.73326576 1
C C2 1 0.18624374 0.83020233 0.11292677 1
C C3 1 0.61418821 0.82984718 0.25697976 1
C C4 1 0.30006243 0.82387145 0.87802677 1
C C5 1 0.95439035 0.32461821 0.57270445 1
| -154.292274 |
3,666 | C-177244-4718-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51151000
_cell_length_b 4.28914000
_cell_length_c 6.65702000
_cell_angle_alpha 79.36084000
_cell_angle_beta 75.11049000
_cell_angle_gamma 86.81699000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.10921557
_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 0.47978188 0.61012187 -0.01596852 1
C C1 1 0.27915520 0.18699159 0.31220928 1
C C2 1 -0.03500088 0.10797981 -0.00834948 1
C C3 1 0.30424584 0.54525644 0.23363643 1
C C4 1 0.73798056 0.69737831 0.30881786 1
C C5 1 0.19271651 1.03472939 0.54990407 1
C C6 1 0.37319501 0.45619048 0.68560181 1
C C7 1 0.04721401 0.45793720 0.90827844 1
C C8 1 0.41843965 0.69832631 0.53167227 1
C C9 1 0.82395848 0.04755315 0.22550851 1
C C10 1 0.51198657 0.96873048 0.90498112 1
C C11 1 0.60306196 0.11996777 0.66743821 1
| -154.197997 |
4,110 | C-142785-5183-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54403000
_cell_length_b 3.16262000
_cell_length_c 5.69524000
_cell_angle_alpha 87.09093000
_cell_angle_beta 87.32162000
_cell_angle_gamma 67.76599000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.98598093
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.98731355 0.29323920 0.15204076 1
C C1 1 0.67483060 0.60765412 1.00256988 1
C C2 1 0.30057826 0.97475875 1.00244287 1
C C3 1 0.30579934 0.98032342 0.54078095 1
C C4 1 0.99319126 0.29755036 0.39012286 1
C C5 1 0.16888615 0.10729910 0.77190974 1
C C6 1 -0.19015754 0.47782513 0.77180374 1
C C7 1 0.68047089 0.61328712 0.54112939 1
| -154.092456 |
3,087 | C-136204-3885-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32110000
_cell_length_b 4.83761000
_cell_length_c 4.83852000
_cell_angle_alpha 42.59648000
_cell_angle_beta 46.63030000
_cell_angle_gamma 46.62684000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.55803300
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.74839495 0.05380706 0.83937583 1
C C1 1 0.68286565 0.51763260 0.60755161 1
C C2 1 0.71220485 0.51740059 -0.08823141 1
C C3 1 0.04560685 0.82209862 0.60727660 1
C C4 1 1.08172644 0.74905354 0.14370757 1
C C5 1 0.11112216 0.05364080 0.14346431 1
| -154.411147 |
9,421 | C-80144-1745-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00617000
_cell_length_b 4.52080000
_cell_length_c 5.69068000
_cell_angle_alpha 74.54329000
_cell_angle_beta 66.62032000
_cell_angle_gamma 55.55497000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.45134138
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.33289436 0.81316799 0.89592533 1
C C1 1 0.69420946 0.44979991 0.89720879 1
C C2 1 0.51322550 0.63311573 0.51610790 1
C C3 1 0.82769481 0.31887471 0.66616439 1
C C4 1 0.19790713 0.94396419 0.12732992 1
C C5 1 0.51008038 0.62967980 0.27813686 1
C C6 1 0.82370247 0.31636643 0.12882294 1
C C7 1 0.20191520 -0.05347026 0.66467166 1
| -154.097474 |
9,221 | C-189736-8326-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46207000
_cell_length_b 4.94130000
_cell_length_c 8.93138000
_cell_angle_alpha 111.14937000
_cell_angle_beta 73.95943000
_cell_angle_gamma 119.87858000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 87.24021859
_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 -0.20727786 0.55937425 0.67796666 1
C C1 1 -0.10873423 0.64844829 0.16500420 1
C C2 1 1.15737576 0.36086029 0.61487339 1
C C3 1 0.14429123 -0.13678905 0.62959673 1
C C4 1 0.34099231 0.85604964 0.92666126 1
C C5 1 0.79308396 0.04427083 0.66200765 1
C C6 1 0.34309818 0.35281494 0.92163724 1
C C7 1 0.88125600 0.15012569 0.17812565 1
C C8 1 0.78816937 0.23386745 0.35719426 1
C C9 1 0.69928531 0.16055928 0.87302530 1
C C10 1 0.70122212 0.65614124 0.86675630 1
C C11 1 0.25442506 0.27808649 0.43577583 1
C C12 1 0.24533731 0.95160507 0.11575545 1
C C13 1 0.24396457 0.46704111 0.13091139 1
| -154.22122 |
8,236 | C-13893-8599-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52307000
_cell_length_b 4.98486000
_cell_length_c 5.60217000
_cell_angle_alpha 55.72323000
_cell_angle_beta 89.98107000
_cell_angle_gamma 89.98962000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.22242798
_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 0.99123651 0.20959009 0.63306016 1
C C1 1 -0.00880739 0.20999638 0.14437086 1
C C2 1 0.99145694 0.57569515 0.46278562 1
C C3 1 0.99073171 0.72978480 0.62897052 1
C C4 1 0.49169148 1.07642808 0.81886025 1
C C5 1 -0.00833711 0.57587377 -0.05043883 1
C C6 1 -0.00943364 1.05697650 0.46499925 1
C C7 1 0.49200585 0.70768642 0.00372479 1
C C8 1 0.49218330 0.70812418 0.27681457 1
C C9 1 0.49198125 0.07716373 0.09179120 1
| -154.252771 |
6,387 | C-28211-2820-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47378000
_cell_length_b 4.23412000
_cell_length_c 5.45944000
_cell_angle_alpha 90.02735000
_cell_angle_beta 89.99251000
_cell_angle_gamma 90.00355000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.18370359
_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 0.94693540 0.69537358 0.77886134 1
C C1 1 0.94691778 0.69578581 0.25804025 1
C C2 1 0.94670255 0.36417057 0.15199297 1
C C3 1 0.44693517 0.34491789 0.51813670 1
C C4 1 0.44660404 0.20742689 0.25626179 1
C C5 1 0.44662511 0.20689139 0.77993972 1
C C6 1 0.44694255 0.86732326 0.17125513 1
C C7 1 -0.05291442 0.56570252 0.51836533 1
C C8 1 0.94665712 0.36384257 0.88427936 1
C C9 1 0.44693499 0.86696271 0.86565961 1
| -154.356174 |
101 | C-193913-8104-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51717000
_cell_length_b 3.51671000
_cell_length_c 3.31758000
_cell_angle_alpha 89.99885000
_cell_angle_beta 90.00249000
_cell_angle_gamma 119.99088000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.54036273
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.37785659 0.31616096 0.90304471 1
C C1 1 0.91459797 0.38960146 0.40301930 1
C C2 1 0.68265117 0.62126775 0.23553522 1
C C3 1 0.61014646 0.08496350 0.73542770 1
C C4 1 0.37808831 0.62140223 0.57006469 1
C C5 1 0.91440700 1.08485601 1.07012938 1
| -154.409791 |
4,597 | C-157701-8688-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43661000
_cell_length_b 5.30135000
_cell_length_c 6.86606000
_cell_angle_alpha 104.24991000
_cell_angle_beta 84.08929000
_cell_angle_gamma 83.66025000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 84.65301421
_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 0.52401352 0.09592278 0.21577201 1
C C1 1 0.42320715 0.68365453 0.48512638 1
C C2 1 0.50097318 0.62940045 0.26638070 1
C C3 1 0.05101652 0.57327020 0.16432754 1
C C4 1 -0.11922777 1.10144850 0.67424331 1
C C5 1 0.32084855 0.46664680 0.58661008 1
C C6 1 0.60339899 0.04157403 -0.00270031 1
C C7 1 1.13669101 0.43677104 0.94542256 1
C C8 1 0.70068269 0.25820916 0.89650520 1
C C9 1 0.88391382 0.28765210 0.53755614 1
C C10 1 0.45268312 -0.07756230 0.64942729 1
C C11 1 1.13922346 0.62285900 0.80888183 1
C C12 1 0.97173815 0.15307666 0.31812358 1
C C13 1 0.56816022 0.80200265 0.83368219 1
| -154.080886 |
135 | C-57142-7457-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30561000
_cell_length_b 4.79923000
_cell_length_c 3.28732000
_cell_angle_alpha 72.69625000
_cell_angle_beta 49.03627000
_cell_angle_gamma 63.31472000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.83009002
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.68074682 0.03469972 0.04296767 1
C C1 1 0.31992901 0.71538314 1.08399401 1
C C2 1 0.68076959 0.53468946 0.54289031 1
C C3 1 0.68059114 0.71530539 0.08402361 1
C C4 1 0.04163338 0.53467128 0.54275469 1
C C5 1 0.04161948 1.03466284 0.04282295 1
C C6 1 0.31991293 0.21539658 0.58407555 1
C C7 1 0.68059876 0.21529900 0.58409131 1
| -154.331154 |
3,522 | C-141055-6281-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49090000
_cell_length_b 4.35865000
_cell_length_c 3.58953000
_cell_angle_alpha 95.67773000
_cell_angle_beta 110.28920000
_cell_angle_gamma 73.41948000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.03347931
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.83805309 0.81530773 0.33627797 1
C C1 1 0.20832694 0.81508984 0.07685742 1
C C2 1 0.64912811 0.19102267 0.33600124 1
C C3 1 0.02039400 0.19080677 1.07681362 1
C C4 1 0.12514292 0.60915952 0.70585128 1
C C5 1 0.73060425 0.39708737 0.70552047 1
| -154.198602 |
1,256 | C-40124-9886-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34643000
_cell_length_b 4.83839000
_cell_length_c 5.98639000
_cell_angle_alpha 94.00730000
_cell_angle_beta 123.99049000
_cell_angle_gamma 107.34592000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.20379730
_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 0.35456359 0.27689993 0.30286604 1
C C1 1 0.32608251 0.04017737 0.78555603 1
C C2 1 0.84080664 0.30734789 0.54291320 1
C C3 1 0.62287271 0.35476952 -0.06618888 1
C C4 1 0.35442866 0.79591341 0.30278590 1
C C5 1 0.13145250 0.48178303 0.19041423 1
C C6 1 0.32679678 0.52175938 0.78602477 1
C C7 1 0.54923332 0.83551090 0.89816320 1
C C8 1 0.84238681 0.01123498 0.54462995 1
C C9 1 0.05825769 0.96258851 0.15459837 1
| -154.242736 |
5,090 | C-142765-5958-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43157000
_cell_length_b 5.55705000
_cell_length_c 6.61237000
_cell_angle_alpha 90.92193000
_cell_angle_beta 88.35207000
_cell_angle_gamma 103.70458000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.76509609
_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 0.63519840 0.16435729 0.63291620 1
C C1 1 -0.25383734 0.38571980 0.24534818 1
C C2 1 -0.03152373 0.83097771 0.46627868 1
C C3 1 0.74643805 0.38588242 0.74503985 1
C C4 1 1.30180766 0.49763532 0.79978456 1
C C5 1 0.07950247 1.05223618 0.07881521 1
C C6 1 1.41291938 0.71903083 -0.08801774 1
C C7 1 -0.03160214 0.83077120 0.96671103 1
C C8 1 1.07969159 0.05252658 0.57825434 1
C C9 1 0.41292969 0.71915568 0.41172047 1
C C10 1 0.30176746 0.49759538 0.29986749 1
C C11 1 0.63494380 0.16407530 0.13343374 1
| -154.459494 |
5,834 | C-142765-5958-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63266000
_cell_length_b 4.64946000
_cell_length_c 6.74761000
_cell_angle_alpha 68.48158000
_cell_angle_beta 66.34715000
_cell_angle_gamma 68.16121000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 93.67492982
_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 0.21067215 0.49564962 0.38558113 1
C C1 1 0.65442778 0.39777799 0.36775653 1
C C2 1 0.82169682 0.37740216 0.54079562 1
C C3 1 0.86360867 0.09593210 0.73389534 1
C C4 1 -0.00980461 0.80870396 0.46305323 1
C C5 1 0.60960421 0.66592014 0.63376917 1
C C6 1 0.42834100 0.06765275 0.90750765 1
C C7 1 0.75469750 0.02963469 0.13708973 1
C C8 1 1.00559655 0.18557377 0.88154416 1
C C9 1 0.80559744 0.68019630 0.15744486 1
C C10 1 0.24474629 0.52772114 0.14007590 1
C C11 1 0.33620489 0.19405975 0.11835457 1
C C12 1 0.13236213 0.78474068 0.65900499 1
C C13 1 -0.07177676 1.10074983 0.27926368 1
C C14 1 0.83713901 0.56027767 0.81560057 1
C C15 1 0.57209564 0.70322744 0.00475596 1
| -154.163854 |
6,030 | C-157689-1881-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42908000
_cell_length_b 5.71126000
_cell_length_c 4.51385000
_cell_angle_alpha 45.02735000
_cell_angle_beta 76.21382000
_cell_angle_gamma 80.56273000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.02381893
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.34505910 0.14738459 0.48765049 1
C C1 1 0.67839243 0.81405126 0.15431715 1
C C2 1 -0.10102120 0.26006964 0.26545068 1
C C3 1 0.23231213 -0.07326369 0.93211735 1
C C4 1 0.01172577 0.48071793 0.82098382 1
C C5 1 0.56564547 0.59340297 0.59878401 1
| -154.442559 |
2,544 | C-172955-2457-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48153000
_cell_length_b 3.68923000
_cell_length_c 4.21702000
_cell_angle_alpha 104.84287000
_cell_angle_beta 89.95138000
_cell_angle_gamma 109.64363000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99195713
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.00042019 0.20422085 0.34447902 1
C C1 1 1.03542007 0.27454992 0.70957787 1
C C2 1 0.25976089 0.72003008 0.91562697 1
C C3 1 -0.22118228 0.75926421 0.13817731 1
C C4 1 0.57808845 0.36160621 0.21384092 1
C C5 1 0.45720276 0.11825253 0.84070423 1
| -154.309685 |
6,157 | C-136369-4393-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19151000
_cell_length_b 4.26510000
_cell_length_c 7.83249000
_cell_angle_alpha 75.92717000
_cell_angle_beta 86.44462000
_cell_angle_gamma 73.72213000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 130.37321851
_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 0.61564496 0.66478762 -0.09482046 1
C C1 1 0.18007564 0.88329023 0.68396379 1
C C2 1 0.74016418 0.10054836 0.46430237 1
C C3 1 1.17925805 0.54987634 0.68432114 1
C C4 1 0.53095088 0.70448339 0.36031036 1
C C5 1 0.26627230 0.83833367 0.22833625 1
C C6 1 0.74197425 0.77135281 0.46356647 1
C C7 1 0.05653856 0.11422502 0.12353968 1
C C8 1 0.39806097 0.94099942 0.79373680 1
C C9 1 0.83454316 0.72334692 0.01435275 1
C C10 1 0.26280528 0.51029701 0.22990673 1
C C11 1 0.83480761 0.05496614 0.01482201 1
C C12 1 0.52752591 0.37664176 0.36168812 1
C C13 1 -0.03757059 0.15974132 0.57284806 1
C C14 1 0.05454722 0.44336392 0.12474577 1
C C15 1 0.39880094 0.27360259 0.79399062 1
C C16 1 -0.03769906 0.49135989 0.57377437 1
C C17 1 0.61496276 0.33138158 -0.09464556 1
| -154.268586 |
Subsets and Splits