Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
6,952 | C-40118-1783-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48193000
_cell_length_b 3.68906000
_cell_length_c 4.21865000
_cell_angle_alpha 104.90658000
_cell_angle_beta 89.97431000
_cell_angle_gamma 109.67454000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98901701
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.25951199 1.02576689 0.36815625 1
C C1 1 0.48076491 0.47099708 0.57441206 1
C C2 1 0.93992642 0.38299096 0.07019482 1
C C3 1 0.73900814 -0.01481533 0.14603453 1
C C4 1 0.51829106 0.53974901 0.93953049 1
C C5 1 0.05931289 0.62820528 0.44388705 1
| -154.310959 |
2,826 | C-170358-474-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44696000
_cell_length_b 2.50857000
_cell_length_c 10.74708000
_cell_angle_alpha 105.48701000
_cell_angle_beta 90.07476000
_cell_angle_gamma 89.63225000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.57295541
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.56370355 0.39845166 0.31410917 1
C C1 1 0.06347110 0.54747127 0.00158469 1
C C2 1 1.06575850 0.84259286 0.79469404 1
C C3 1 0.06384185 0.48533987 0.39159363 1
C C4 1 1.06439281 0.62566960 0.52453500 1
C C5 1 0.56443456 0.69201231 0.59291319 1
C C6 1 0.56566207 0.79474955 0.72822777 1
C C7 1 0.06341735 0.70612749 0.14158887 1
C C8 1 0.06469052 0.97264568 0.93561849 1
C C9 1 0.56323828 0.79294271 0.21941943 1
| -154.086843 |
5,798 | C-13906-5787-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51064000
_cell_length_b 4.18952000
_cell_length_c 4.11218000
_cell_angle_alpha 119.39554000
_cell_angle_beta 89.99451000
_cell_angle_gamma 107.62573000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.33630064
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.65986258 0.80304775 0.68669145 1
C C1 1 1.04629998 0.57939210 0.44384733 1
C C2 1 0.66014228 0.80336037 0.05610734 1
C C3 1 0.85276240 0.19130450 0.73063261 1
C C4 1 0.04615628 0.57953052 0.07508677 1
C C5 1 -0.14701151 0.19147065 0.40035671 1
| -154.228263 |
2,421 | C-106835-1204-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51950000
_cell_length_b 5.97926000
_cell_length_c 5.87064000
_cell_angle_alpha 109.55955000
_cell_angle_beta 103.13309000
_cell_angle_gamma 102.04640000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 77.14980246
_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 0.70663352 0.25105975 0.59131709 1
C C1 1 0.12666030 0.92155201 0.75063054 1
C C2 1 0.13318468 0.76525953 -0.08495085 1
C C3 1 0.34273472 0.33543141 0.76650546 1
C C4 1 0.50527832 0.60853597 0.81964732 1
C C5 1 0.49153424 0.83782730 0.57606630 1
C C6 1 0.34791276 0.18905328 0.92139550 1
C C7 1 0.47247395 0.20699514 0.16671285 1
C C8 1 0.70034796 0.40799988 0.42714051 1
C C9 1 0.36116170 -0.03367577 0.17572717 1
C C10 1 0.32803511 0.56454180 0.52243510 1
C C11 1 0.48564694 -0.01651551 0.42054711 1
| -154.113028 |
4,084 | C-130538-6665-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47475000
_cell_length_b 3.72189000
_cell_length_c 4.24903000
_cell_angle_alpha 64.00868000
_cell_angle_beta 90.00251000
_cell_angle_gamma 90.00636000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.17846874
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.75212601 0.99673427 0.06360607 1
C C1 1 0.25248412 0.45178062 0.56288042 1
C C2 1 0.25314868 0.60799057 0.84128831 1
C C3 1 0.75308743 0.40521114 1.06375184 1
C C4 1 0.75247780 0.56233194 0.34158981 1
C C5 1 0.25209606 1.01684835 0.84068794 1
| -154.283088 |
6,453 | C-152575-7588-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46270000
_cell_length_b 3.39568000
_cell_length_c 5.29387000
_cell_angle_alpha 94.08797000
_cell_angle_beta 90.01079000
_cell_angle_gamma 111.26831000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.13392877
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.97847833 0.71383205 0.40144468 1
C C1 1 0.80047525 0.35826754 0.59834394 1
C C2 1 0.57323003 0.90394295 0.52818885 1
C C3 1 -0.04929946 0.64860197 0.12607757 1
C C4 1 0.39590443 0.54858367 0.72377874 1
C C5 1 0.43612521 0.61853012 -0.00073837 1
| -154.16284 |
557 | C-184031-5230-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52120000
_cell_length_b 5.41507000
_cell_length_c 6.47360000
_cell_angle_alpha 45.47282000
_cell_angle_beta 86.02786000
_cell_angle_gamma 70.56330000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.62051177
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.61247688 0.18032505 0.96592136 1
C C1 1 0.41559818 0.55620049 0.39060963 1
C C2 1 0.66685052 1.15692054 -0.25922133 1
C C3 1 0.31857954 0.92230790 0.82503276 1
C C4 1 0.99230478 0.37603528 0.93986724 1
C C5 1 0.76353880 0.79122763 0.30667750 1
C C6 1 0.59148774 0.76954813 0.70282512 1
C C7 1 0.08985620 0.33766460 0.19160390 1
C C8 1 0.49062887 -0.05557369 0.42885952 1
C C9 1 0.46995209 0.53291207 0.16527440 1
| -154.130665 |
8,225 | C-41302-4393-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83619000
_cell_length_b 4.87499000
_cell_length_c 4.25269000
_cell_angle_alpha 103.43051000
_cell_angle_beta 78.28625000
_cell_angle_gamma 102.37392000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 74.56973282
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.01307446 0.64119018 0.34602249 1
C C1 1 0.55991137 0.01016962 0.97653908 1
C C2 1 0.38420318 0.64158692 0.34550463 1
C C3 1 0.61698355 0.83142323 0.15720533 1
C C4 1 0.53619194 0.31831986 0.66289014 1
C C5 1 0.16211633 0.19545745 0.78231730 1
C C6 1 1.20607144 1.01043856 0.97716813 1
C C7 1 -0.02952383 0.83095663 0.15706615 1
C C8 1 0.63654187 0.51932027 0.46798667 1
C C9 1 0.79042261 0.19555827 0.78252527 1
| -154.097366 |
9,679 | C-148275-4529-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46581000
_cell_length_b 3.30735000
_cell_length_c 6.62195000
_cell_angle_alpha 75.04384000
_cell_angle_beta 75.86704000
_cell_angle_gamma 76.23672000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.70586753
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.49644226 0.95402905 0.77000152 1
C C1 1 0.40133226 0.24838096 0.39633330 1
C C2 1 0.53342451 0.81692014 0.55521657 1
C C3 1 0.92175955 0.22594847 0.76960958 1
C C4 1 0.62238996 0.52418502 -0.07075738 1
C C5 1 0.05785724 0.45903679 0.05824437 1
C C6 1 1.10822740 0.54327013 0.55649711 1
C C7 1 0.96310413 1.31755804 0.26756103 1
| -154.174595 |
9,571 | C-9603-8567-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48375000
_cell_length_b 2.49117000
_cell_length_c 7.51697000
_cell_angle_alpha 99.73850000
_cell_angle_beta 90.00437000
_cell_angle_gamma 90.00397000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.84060715
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.07082446 0.80104514 0.91841265 1
C C1 1 0.42989710 0.42389969 0.15568957 1
C C2 1 0.42923199 0.10346759 0.50410946 1
C C3 1 0.92847194 0.23813919 0.79518658 1
C C4 1 0.42841839 0.18901175 0.68799366 1
C C5 1 0.92940691 0.04673411 0.39690935 1
C C6 1 0.42946769 0.86309449 1.03657613 1
C C7 1 -0.07009648 0.48269425 0.27356279 1
| -154.338531 |
2,711 | C-90815-4602-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45982000
_cell_length_b 4.54289000
_cell_length_c 7.11467000
_cell_angle_alpha 110.48289000
_cell_angle_beta 69.85234000
_cell_angle_gamma 105.72851000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.88817709
_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 0.55533006 0.29558967 0.02903763 1
C C1 1 -0.03318962 0.39038931 0.16609319 1
C C2 1 0.80147934 0.51507648 0.89301039 1
C C3 1 1.11744409 0.76024477 0.20182461 1
C C4 1 0.31637901 0.81165516 0.53046557 1
C C5 1 0.33406271 0.72053195 0.96436878 1
C C6 1 0.17103414 0.43689296 0.48868564 1
C C7 1 0.54920055 0.98408878 0.88114517 1
C C8 1 0.57305284 0.91038589 0.32153760 1
C C9 1 0.77296947 -0.02774320 0.65594344 1
C C10 1 0.92709074 0.32319032 0.67658464 1
C C11 1 0.72171037 0.28617110 0.36111793 1
| -154.242468 |
9,480 | C-28242-4049-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44329000
_cell_length_b 5.56706000
_cell_length_c 7.01623000
_cell_angle_alpha 92.15991000
_cell_angle_beta 79.88486000
_cell_angle_gamma 90.06076000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 93.88275110
_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 0.89156185 0.01532679 0.82493295 1
C C1 1 0.98537894 0.40764789 0.63953006 1
C C2 1 0.23868865 0.97599806 0.12404489 1
C C3 1 0.45329863 0.02805748 0.70540349 1
C C4 1 1.02365303 0.66296839 0.57908519 1
C C5 1 -0.20661300 -0.02825807 0.01635238 1
C C6 1 0.87669450 0.46553706 0.85230557 1
C C7 1 0.22469537 0.47383312 0.15531188 1
C C8 1 0.51804233 0.78712437 0.58963208 1
C C9 1 0.14701652 1.07013259 0.30854030 1
C C10 1 0.61593075 0.19930851 0.37356122 1
C C11 1 0.51223446 0.26250690 0.58692893 1
C C12 1 0.68149891 0.42110720 0.24389401 1
C C13 1 1.32834516 0.49282972 0.94986585 1
| -154.102074 |
3,844 | C-13661-7792-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28762000
_cell_length_b 4.69224000
_cell_length_c 4.58346000
_cell_angle_alpha 126.91677000
_cell_angle_beta 71.41985000
_cell_angle_gamma 120.48339000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.70621381
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.59693279 0.01613750 0.01140905 1
C C1 1 0.13805728 0.01656882 0.18865211 1
C C2 1 0.56335987 1.01631306 0.70098082 1
C C3 1 1.08683865 0.70436731 0.52555264 1
C C4 1 1.02278723 1.01617878 0.52375691 1
C C5 1 0.07409253 0.32844113 0.18667155 1
C C6 1 0.39923826 0.32821213 0.83777614 1
C C7 1 0.76156449 0.70451466 0.87467599 1
| -154.156895 |
5,620 | C-145350-4405-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43190000
_cell_length_b 4.85482000
_cell_length_c 5.92237000
_cell_angle_alpha 75.40979000
_cell_angle_beta 89.08952000
_cell_angle_gamma 59.90515000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.03411591
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.13270346 0.18761890 0.52241494 1
C C1 1 0.20065576 0.85454117 0.52316192 1
C C2 1 0.71416703 0.36611453 0.02354045 1
C C3 1 0.20067598 0.35454117 0.52317511 1
C C4 1 0.38079287 1.19925030 0.02271897 1
C C5 1 0.71417746 0.86611738 0.02353583 1
C C6 1 0.86728257 0.68761748 0.52241276 1
C C7 1 0.38078829 0.69925366 1.02271272 1
| -154.46216 |
2,019 | C-189698-2813-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46250000
_cell_length_b 5.41672000
_cell_length_c 4.85970000
_cell_angle_alpha 83.67230000
_cell_angle_beta 69.63082000
_cell_angle_gamma 65.58552000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 55.29159872
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.07060198 0.20687473 0.17609510 1
C C1 1 0.53532100 0.52090646 0.82012465 1
C C2 1 0.37617657 0.28538909 0.35364341 1
C C3 1 0.12951822 0.35048147 0.88065401 1
C C4 1 0.91521343 0.57489179 0.47816290 1
C C5 1 0.04426895 0.96224487 0.66116020 1
C C6 1 0.37908318 0.88849480 0.12318049 1
C C7 1 0.40453989 0.13348390 0.63857427 1
C C8 1 0.31874584 0.74590936 0.41887883 1
C C9 1 0.07434454 0.80959064 0.94522116 1
| -154.266044 |
3,535 | C-40108-9032-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27320000
_cell_length_b 3.27097000
_cell_length_c 3.63445000
_cell_angle_alpha 104.58088000
_cell_angle_beta 75.41538000
_cell_angle_gamma 99.18784000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.25256854
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.39078742 0.95857331 0.92723984 1
C C1 1 0.65676797 0.01403937 0.54570148 1
C C2 1 0.60197442 0.74546357 0.16455249 1
C C3 1 0.24053971 0.38499892 0.16463792 1
C C4 1 0.02905060 0.59667986 0.92729542 1
C C5 1 0.97351377 0.33093395 0.54586775 1
| -154.202722 |
1,003 | C-113074-1713-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67385000
_cell_length_b 4.81018000
_cell_length_c 4.70764000
_cell_angle_alpha 66.47991000
_cell_angle_beta 70.98212000
_cell_angle_gamma 69.22501000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.65364838
_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 0.46935838 0.68022000 0.00699392 1
C C1 1 0.82940699 0.70536716 0.34728416 1
C C2 1 0.17146316 0.84131122 0.24500547 1
C C3 1 0.27532644 0.19726003 0.35152843 1
C C4 1 1.04801240 0.19911492 0.13190005 1
C C5 1 0.79855083 0.83103275 -0.05388228 1
C C6 1 0.39295560 0.84637984 0.46407916 1
C C7 1 0.21568608 0.69690715 0.79387136 1
C C8 1 0.67876248 0.20709373 0.82758122 1
C C9 1 0.62161655 0.32309824 0.12070071 1
C C10 1 0.24600695 0.36569465 0.80234315 1
C C11 1 0.00652955 0.36573781 0.57606595 1
| -154.113042 |
9,872 | C-22122-1264-73 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49393000
_cell_length_b 6.15068000
_cell_length_c 7.26210000
_cell_angle_alpha 86.25810000
_cell_angle_beta 69.86111000
_cell_angle_gamma 90.00372000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 104.33218632
_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 0.70221846 0.70081070 0.47139509 1
C C1 1 0.80296627 0.25260893 0.86723464 1
C C2 1 -0.12733294 0.55125756 0.29956169 1
C C3 1 0.59147710 0.30393537 0.58300950 1
C C4 1 0.69030287 0.64113096 0.98372021 1
C C5 1 0.00634883 -0.04303878 0.66730393 1
C C6 1 0.20840463 0.84685629 0.46496537 1
C C7 1 0.79632081 0.31740618 0.37345589 1
C C8 1 0.42768075 1.00386025 0.24354449 1
C C9 1 0.23633448 0.12961050 -0.06649871 1
C C10 1 1.04973286 0.96782567 0.12104463 1
C C11 1 0.50446730 0.52830221 0.66993674 1
C C12 1 0.39520638 0.24952475 0.27412170 1
C C13 1 0.86808196 0.50675400 0.80575569 1
C C14 1 1.01649533 0.19776059 0.65764881 1
C C15 1 1.19574210 0.77898758 -0.02191333 1
C C16 1 0.37788183 0.92880992 0.79505503 1
C C17 1 0.49235208 0.51747102 0.17969583 1
| -154.122518 |
9,390 | C-193926-6320-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43271000
_cell_length_b 3.87507000
_cell_length_c 12.42155000
_cell_angle_alpha 59.93567000
_cell_angle_beta 84.72212000
_cell_angle_gamma 89.60074000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 100.80949759
_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 0.78299927 0.65805037 0.65159132 1
C C1 1 0.34945601 0.51294120 0.50912713 1
C C2 1 -0.04034231 0.26701462 0.27301885 1
C C3 1 1.05813877 1.07118690 0.08339294 1
C C4 1 0.10976194 -0.02300747 -0.01189396 1
C C5 1 0.39053309 0.41748648 0.41423124 1
C C6 1 0.82547680 0.56340259 0.55639895 1
C C7 1 0.48373438 0.21633513 0.22576587 1
C C8 1 0.21081621 0.79564135 0.79536752 1
C C9 1 0.63452992 0.92881545 0.94041991 1
C C10 1 0.53382946 0.12263748 0.13036101 1
C C11 1 0.68606826 0.84188563 0.84349623 1
C C12 1 0.25915831 0.70769131 0.69885274 1
C C13 1 0.91412509 0.36451226 0.36762266 1
| -154.474924 |
3,529 | C-152601-7805-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09605000
_cell_length_b 4.04017000
_cell_length_c 4.20852000
_cell_angle_alpha 106.31265000
_cell_angle_beta 108.29076000
_cell_angle_gamma 109.26981000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.62156746
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.27314750 0.33702589 0.33091631 1
C C1 1 0.93642173 1.00567573 0.33048925 1
C C2 1 0.93942955 0.00422484 0.66482449 1
C C3 1 0.60284965 0.67250487 0.66410779 1
C C4 1 0.27115874 0.33820095 -0.00282598 1
C C5 1 0.60585481 0.67096442 0.99775595 1
| -154.438696 |
2,510 | C-134179-5260-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46501000
_cell_length_b 3.77037000
_cell_length_c 5.59591000
_cell_angle_alpha 83.86268000
_cell_angle_beta 77.25290000
_cell_angle_gamma 61.12414000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.41962567
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.39192792 0.61796974 0.53858960 1
C C1 1 0.30017438 1.11598932 -0.22147766 1
C C2 1 0.14234103 0.34623013 0.53867802 1
C C3 1 0.99479992 0.84698451 0.77841187 1
C C4 1 0.23437545 0.84795308 0.29919394 1
C C5 1 1.05832066 0.48165987 0.95801683 1
C C6 1 0.53994723 0.11655515 0.29932125 1
C C7 1 0.47712981 0.48226701 0.11956487 1
| -154.133954 |
1,987 | C-184033-8328-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43326000
_cell_length_b 2.50277000
_cell_length_c 10.02980000
_cell_angle_alpha 74.93659000
_cell_angle_beta 90.05706000
_cell_angle_gamma 90.03321000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.98155215
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.91837156 0.63368835 0.18496305 1
C C1 1 0.41791314 0.32650926 0.99961940 1
C C2 1 0.41801039 0.73250751 0.08950267 1
C C3 1 0.40972145 0.85015415 0.48927616 1
C C4 1 0.90935413 0.90624016 0.41750570 1
C C5 1 0.91543712 0.02183747 0.81789203 1
C C6 1 0.41267871 0.70821036 0.63867855 1
C C7 1 0.91704805 0.42714107 0.90741045 1
C C8 1 0.41436525 1.12214949 0.72171950 1
C C9 1 0.91564070 0.04787737 0.26793090 1
| -154.184932 |
1,202 | C-157683-5975-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46315000
_cell_length_b 3.38842000
_cell_length_c 7.92100000
_cell_angle_alpha 71.13336000
_cell_angle_beta 71.34517000
_cell_angle_gamma 89.56538000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 82.85742149
_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 0.64672086 1.00473206 0.25267881 1
C C1 1 1.25620854 -0.06049465 0.58124036 1
C C2 1 0.08232069 0.25645713 0.82406271 1
C C3 1 0.68366809 0.70198603 0.14948882 1
C C4 1 1.18709226 0.35605877 0.45411898 1
C C5 1 0.89626040 0.59792297 0.69942595 1
C C6 1 0.77126033 0.45373693 0.56149215 1
C C7 1 0.57278699 0.75056154 0.83256446 1
C C8 1 0.44613326 0.10194259 0.69894695 1
C C9 1 0.50988790 0.71257900 0.45578039 1
C C10 1 0.32615911 0.35096483 0.25102470 1
C C11 1 -0.16715379 0.83928946 0.93816045 1
C C12 1 0.15711467 0.50143080 0.94238234 1
C C13 1 0.00353640 0.35930864 0.16265873 1
| -154.22969 |
4,146 | C-76034-2029-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52366000
_cell_length_b 4.36553000
_cell_length_c 4.75472000
_cell_angle_alpha 102.75469000
_cell_angle_beta 112.58223000
_cell_angle_gamma 94.12026000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.45453040
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.25746202 1.03316120 0.05255485 1
C C1 1 0.84011688 0.48590203 0.68801740 1
C C2 1 0.78407554 0.57218374 0.19324847 1
C C3 1 0.21085203 0.27916414 0.57905008 1
C C4 1 0.13937212 0.01140412 0.70885084 1
C C5 1 0.16519519 0.66514704 0.03744027 1
C C6 1 -0.09715471 0.72384214 0.52400852 1
C C7 1 0.88196473 0.21321200 0.21370288 1
| -154.076296 |
8,456 | C-9646-232-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43202000
_cell_length_b 3.09244000
_cell_length_c 7.70428000
_cell_angle_alpha 91.93576000
_cell_angle_beta 88.56714000
_cell_angle_gamma 86.14126000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.75696201
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.07919912 0.82610512 0.50954020 1
C C1 1 0.91877590 0.33999531 0.01175525 1
C C2 1 0.41951072 0.41849110 0.92727839 1
C C3 1 0.91913077 0.17108675 0.17773386 1
C C4 1 0.42087653 0.57492466 0.75948584 1
C C5 1 0.42086620 0.91017520 0.42585698 1
C C6 1 0.41900888 0.08780063 0.26137737 1
C C7 1 0.92163482 0.65347532 0.67484932 1
| -154.452466 |
3,404 | C-193909-3159-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42940000
_cell_length_b 3.19601000
_cell_length_c 6.65455000
_cell_angle_alpha 71.96914000
_cell_angle_beta 68.32145000
_cell_angle_gamma 67.39556000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.47206717
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.99023389 0.09116022 0.15631761 1
C C1 1 0.54371152 0.20408021 0.04555598 1
C C2 1 0.32589227 0.75448051 0.48894467 1
C C3 1 0.87853362 0.86811427 0.37860373 1
C C4 1 0.65933224 0.42075910 0.82259297 1
C C5 1 0.21376977 0.53278218 0.71130974 1
| -154.461768 |
3,520 | C-126173-3769-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91869000
_cell_length_b 3.61941000
_cell_length_c 4.66007000
_cell_angle_alpha 105.37409000
_cell_angle_beta 105.07714000
_cell_angle_gamma 100.96557000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.02128347
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.07383774 0.40945016 0.54259595 1
C C1 1 0.77002099 0.75514985 0.23181168 1
C C2 1 1.07361710 0.02828529 0.54223390 1
C C3 1 0.77034689 0.37402203 0.23129048 1
C C4 1 0.57872922 0.97099063 0.04124523 1
C C5 1 0.26291067 0.81216394 0.73297696 1
| -154.094963 |
780 | C-136204-3885-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42618000
_cell_length_b 4.21900000
_cell_length_c 4.87036000
_cell_angle_alpha 90.73326000
_cell_angle_beta 119.92569000
_cell_angle_gamma 89.97474000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.20193215
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.85775229 0.14458996 1.06024965 1
C C1 1 0.50495389 -0.00262132 0.20693191 1
C C2 1 0.44285806 0.64891563 0.14652701 1
C C3 1 0.85405064 0.05893761 0.55575860 1
C C4 1 -0.08454526 0.49284408 0.11928645 1
C C5 1 0.51074499 1.08536163 0.71191937 1
| -154.310176 |
2,571 | C-34621-7921-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43264000
_cell_length_b 5.65598000
_cell_length_c 4.81812000
_cell_angle_alpha 67.13288000
_cell_angle_beta 78.50609000
_cell_angle_gamma 75.03094000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.64423978
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.03320731 0.85159161 0.21485505 1
C C1 1 0.11690893 0.26966890 0.62934377 1
C C2 1 0.61709219 0.76774268 0.13151240 1
C C3 1 0.28344385 0.10167652 0.46452164 1
C C4 1 0.53311390 0.35391158 0.71193048 1
C C5 1 0.36672469 0.52052278 0.87837519 1
C C6 1 0.86725993 0.01752557 0.38177368 1
C C7 1 0.78288030 0.60433077 -0.03828021 1
| -154.461608 |
8,421 | C-136389-4558-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45004000
_cell_length_b 5.15218000
_cell_length_c 10.21432000
_cell_angle_alpha 114.89488000
_cell_angle_beta 90.00462000
_cell_angle_gamma 90.00354000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 116.95533361
_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 1.03536674 0.58886992 0.80573610 1
C C1 1 0.03440400 0.80082359 0.45947061 1
C C2 1 0.53435115 0.10655680 0.07873681 1
C C3 1 0.03503334 0.58183031 0.19023765 1
C C4 1 0.53497145 1.07301367 0.69479293 1
C C5 1 0.53514563 0.79917500 0.69382156 1
C C6 1 1.03473359 1.09004988 0.60888594 1
C C7 1 0.03561054 0.45236377 0.90718986 1
C C8 1 1.03489615 0.86094754 0.32614717 1
C C9 1 0.53454627 0.32499412 0.31864281 1
C C10 1 0.03442166 -0.02415195 0.11961573 1
C C11 1 0.53538068 0.76904661 0.82469327 1
C C12 1 1.03455980 0.39227966 0.62213822 1
C C13 1 0.03459982 0.12274298 0.29000510 1
C C14 1 0.53441367 0.51991335 0.57998158 1
C C15 1 0.53547869 0.26101618 0.86454900 1
C C16 1 0.03519315 0.66236709 0.06531390 1
C C17 1 0.53530487 0.05864570 -0.06884587 1
C C18 1 -0.46514723 0.40571237 0.19135615 1
C C19 1 0.53447043 0.60073221 0.45220967 1
| -154.094649 |
4,139 | C-170366-7168-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49008000
_cell_length_b 3.59030000
_cell_length_c 5.36375000
_cell_angle_alpha 53.95086000
_cell_angle_beta 90.00249000
_cell_angle_gamma 110.33591000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00667394
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.21071236 0.76957698 0.23747944 1
C C1 1 0.49967866 0.34598198 1.03123645 1
C C2 1 0.10647955 0.55818951 0.81909289 1
C C3 1 0.58076343 0.50989994 0.23732868 1
C C4 1 0.39341092 0.13390708 0.61309205 1
C C5 1 1.02420798 0.39369272 0.61297389 1
| -154.194889 |
4,457 | C-170884-261-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43196000
_cell_length_b 5.28411000
_cell_length_c 5.14046000
_cell_angle_alpha 65.90946000
_cell_angle_beta 77.38139000
_cell_angle_gamma 75.58402000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.89411880
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.74442498 0.83721746 0.38282071 1
C C1 1 0.49437541 0.58543337 1.13518408 1
C C2 1 0.16112424 0.92133976 0.46493814 1
C C3 1 -0.00603040 1.08901414 0.63091149 1
C C4 1 0.41062498 1.17175878 0.71478345 1
C C5 1 0.24378130 0.33706366 0.88361683 1
C C6 1 0.66057922 0.41957870 -0.03236559 1
C C7 1 0.91114367 0.66956753 0.21728648 1
| -154.447588 |
7,869 | C-47633-513-56 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20775000
_cell_length_b 4.02763000
_cell_length_c 4.86018000
_cell_angle_alpha 51.91625000
_cell_angle_beta 89.99381000
_cell_angle_gamma 67.93512000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.97459887
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.04887785 0.05679774 1.02930361 1
C C1 1 0.21721015 0.05119461 0.78208099 1
C C2 1 0.21721015 1.05119461 0.28208099 1
C C3 1 0.04887785 1.05679774 0.52930361 1
C C4 1 0.71721015 1.05119461 0.53208099 1
C C5 1 0.54887785 0.05679774 0.27930361 1
C C6 1 0.54887785 1.05679774 0.77930361 1
C C7 1 0.71721015 0.05119461 0.03208099 1
| -154.448649 |
2,939 | C-113074-1713-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44453000
_cell_length_b 3.62942000
_cell_length_c 10.23899000
_cell_angle_alpha 93.33343000
_cell_angle_beta 103.67459000
_cell_angle_gamma 70.48267000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 83.17426678
_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 0.67349007 0.69200598 0.26520796 1
C C1 1 0.14208382 0.62334543 0.20101688 1
C C2 1 0.90179216 0.03950912 0.67073328 1
C C3 1 -0.00051872 0.13174861 0.81419656 1
C C4 1 0.44687697 0.84330616 0.61693442 1
C C5 1 0.04970128 0.39452330 0.49474958 1
C C6 1 0.52930700 0.20233493 0.87806849 1
C C7 1 0.62520577 0.42356150 0.58483177 1
C C8 1 0.22888408 0.97502275 0.46293197 1
C C9 1 1.09500403 0.45843920 1.07042191 1
C C10 1 0.57549656 0.36892257 1.00851272 1
C C11 1 0.77424269 0.77856536 0.40906836 1
| -154.298175 |
993 | C-194767-3614-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51970000
_cell_length_b 6.38714000
_cell_length_c 6.84205000
_cell_angle_alpha 73.42682000
_cell_angle_beta 89.99501000
_cell_angle_gamma 78.61167000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 103.27580307
_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 0.46898719 0.76310612 0.94891034 1
C C1 1 0.16371263 0.43847527 0.29580017 1
C C2 1 0.59062594 0.50969870 0.97161603 1
C C3 1 0.84708532 0.29224297 0.61971720 1
C C4 1 -0.04107397 0.49589968 0.66196468 1
C C5 1 0.67473411 0.38323244 0.19298157 1
C C6 1 0.45043805 0.79848523 0.17375924 1
C C7 1 1.00695271 0.68641430 0.29436028 1
C C8 1 0.11697004 0.43523437 0.88224154 1
C C9 1 0.31950619 0.05200525 0.15048102 1
C C10 1 0.99633353 0.68552916 0.52162381 1
C C11 1 0.27797522 0.17828766 -0.07102027 1
C C12 1 0.90173596 0.87592053 0.59968638 1
C C13 1 0.35898591 0.26911670 0.50264827 1
C C14 1 0.67493732 0.06583284 0.45958879 1
C C15 1 0.82261680 0.12299244 0.82588957 1
C C16 1 0.91349517 0.87507359 0.82744445 1
C C17 1 0.77135399 0.12662074 0.23926174 1
| -154.141884 |
9,373 | C-34645-8087-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44579000
_cell_length_b 3.37776000
_cell_length_c 8.74569000
_cell_angle_alpha 56.99865000
_cell_angle_beta 98.01680000
_cell_angle_gamma 111.12016000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.37421246
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.21821811 0.59852558 0.31337321 1
C C1 1 0.15779797 0.10325767 0.69551306 1
C C2 1 0.44659320 0.19127751 0.17362584 1
C C3 1 0.70813186 0.29175828 0.60499411 1
C C4 1 0.50991120 0.52512189 -0.02444877 1
C C5 1 0.78003809 0.62881825 0.40697697 1
C C6 1 0.00889578 0.22139625 0.26727904 1
C C7 1 1.05712278 0.71109297 0.88476984 1
| -154.179279 |
3,390 | C-34617-8887-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48176000
_cell_length_b 5.57110000
_cell_length_c 3.66688000
_cell_angle_alpha 70.74360000
_cell_angle_beta 89.99111000
_cell_angle_gamma 102.86785000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.51083920
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.11532998 1.15039067 0.08189917 1
C C1 1 0.61532520 0.15042721 0.32009950 1
C C2 1 0.77043130 0.45947284 0.16625051 1
C C3 1 0.37968215 0.68357158 0.55402326 1
C C4 1 0.87977412 0.68376420 0.31493490 1
C C5 1 0.27044811 0.45963386 0.92723430 1
C C6 1 0.50164175 -0.07404973 0.69405846 1
C C7 1 1.00162969 0.92587605 -0.06743271 1
| -154.243586 |
772 | C-41296-52-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48320000
_cell_length_b 4.26779000
_cell_length_c 5.56885000
_cell_angle_alpha 75.02054000
_cell_angle_beta 89.99034000
_cell_angle_gamma 90.00435000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.01192655
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.18046244 0.47616881 1.01960646 1
C C1 1 0.68061282 0.45178722 0.62549722 1
C C2 1 0.18082198 0.11009299 0.08769395 1
C C3 1 0.18054605 0.57147462 0.73626908 1
C C4 1 0.68085331 -0.00990052 0.97703213 1
C C5 1 0.68062216 1.08592833 0.69333724 1
C C6 1 0.68065090 0.67326834 0.35959699 1
C C7 1 1.18066782 0.93939083 0.61262852 1
C C8 1 0.68042404 0.62257565 0.10033303 1
C C9 1 0.18073868 0.88978113 0.35318419 1
| -154.407283 |
471 | C-9626-8169-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31129000
_cell_length_b 4.66751000
_cell_length_c 4.66982000
_cell_angle_alpha 76.40711000
_cell_angle_beta 72.86951000
_cell_angle_gamma 111.67215000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.09915938
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.32773218 0.15606783 0.88878073 1
C C1 1 0.33104440 0.31802319 0.59697928 1
C C2 1 0.32488813 0.86993135 0.36147154 1
C C3 1 0.33375801 0.63058572 0.60133301 1
C C4 1 0.33354330 0.63593317 -0.08753804 1
C C5 1 0.33091396 0.34444924 0.07402381 1
C C6 1 0.32760174 0.18249388 0.36582526 1
C C7 1 0.32510284 0.86458391 0.05034258 1
| -154.212149 |
437 | C-170920-9068-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47876000
_cell_length_b 4.73872000
_cell_length_c 6.07733000
_cell_angle_alpha 79.05467000
_cell_angle_beta 82.49471000
_cell_angle_gamma 93.95985000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.16242253
_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 -0.13375105 0.94455763 0.15029990 1
C C1 1 0.31106378 0.76288626 0.54629804 1
C C2 1 0.39197807 0.30036356 0.29060834 1
C C3 1 0.22820502 0.84421377 0.79625415 1
C C4 1 0.74469964 0.28352942 0.64453582 1
C C5 1 0.69534611 0.73654236 0.94658284 1
C C6 1 0.80079060 0.59169454 0.54059429 1
C C7 1 0.34931185 -0.03016425 0.29884331 1
C C8 1 0.54692317 0.40596702 1.03852056 1
C C9 1 0.04283076 0.24319634 0.98514348 1
C C10 1 0.19290016 1.16656199 0.75877214 1
C C11 1 0.85558439 0.37240066 0.39761614 1
| -154.080755 |
8,301 | C-106839-3195-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45256000
_cell_length_b 5.14814000
_cell_length_c 8.20908000
_cell_angle_alpha 75.94352000
_cell_angle_beta 89.98372000
_cell_angle_gamma 89.83520000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 100.54484195
_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 0.00565362 0.54365569 0.63806005 1
C C1 1 0.50469928 0.64559216 0.37189469 1
C C2 1 0.49986348 0.70666165 0.20067870 1
C C3 1 0.98435600 0.95576289 0.82384567 1
C C4 1 0.00552515 0.60586831 0.46172228 1
C C5 1 0.48023117 1.08678006 0.55284576 1
C C6 1 0.48655090 0.21529194 0.01700640 1
C C7 1 0.47944313 0.20970668 0.20086149 1
C C8 1 0.48293158 0.01691573 0.72422747 1
C C9 1 0.99804200 0.76666586 0.10110493 1
C C10 1 -0.02022473 0.18338196 0.28684365 1
C C11 1 0.50598972 0.51480823 0.72405834 1
C C12 1 0.99420146 0.65906583 -0.06120604 1
C C13 1 0.49569844 0.50661900 -0.09179030 1
C C14 1 -0.02036462 1.12771784 0.46298689 1
C C15 1 0.98781113 0.06292667 0.98647073 1
| -154.264698 |
812 | C-142775-4731-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47532000
_cell_length_b 4.18478000
_cell_length_c 4.79386000
_cell_angle_alpha 64.12462000
_cell_angle_beta 89.99878000
_cell_angle_gamma 90.00031000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.67956733
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.79513424 0.10855478 0.05809638 1
C C1 1 0.29512220 0.68511606 0.90321720 1
C C2 1 0.29539303 0.35196992 0.56915880 1
C C3 1 0.79541733 0.55981261 0.41462463 1
C C4 1 0.29515422 0.31614624 0.90277374 1
C C5 1 0.79512708 0.73742902 0.05846474 1
C C6 1 0.29537024 -0.01803492 0.56981866 1
C C7 1 0.79538155 0.92939510 0.41497584 1
| -154.41066 |
2,337 | C-106869-4718-62 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43221000
_cell_length_b 7.75640000
_cell_length_c 6.41739000
_cell_angle_alpha 132.55901000
_cell_angle_beta 100.86677000
_cell_angle_gamma 88.07711000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.83352582
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.05484839 0.89345456 0.83771341 1
C C1 1 1.11371902 0.39321192 0.79728548 1
C C2 1 0.49973191 -0.10529129 0.72741646 1
C C3 1 0.22415560 0.39456115 1.02041513 1
C C4 1 0.72136912 0.89435458 0.17152964 1
C C5 1 -0.44250556 0.39372813 0.68668365 1
C C6 1 -0.16697652 -0.10408716 0.39491604 1
C C7 1 0.44642867 0.39228293 0.46346340 1
C C8 1 -0.10974134 0.39338777 0.35290520 1
C C9 1 0.38815456 0.89434776 0.50501176 1
C C10 1 1.16621161 0.89500636 1.06112183 1
C C11 1 0.78017114 0.39313161 0.13067722 1
| -154.4582 |
2,822 | C-73647-3984-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50019000
_cell_length_b 4.26077000
_cell_length_c 5.44716000
_cell_angle_alpha 108.97825000
_cell_angle_beta 117.28500000
_cell_angle_gamma 89.99478000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.99515570
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.58877682 0.72468619 0.96792719 1
C C1 1 0.25902371 0.56118983 0.63915312 1
C C2 1 0.29396603 0.31099963 0.17315430 1
C C3 1 0.76849628 0.49506082 0.14707435 1
C C4 1 0.63265162 0.35634792 0.51310722 1
C C5 1 1.07906831 0.79055604 0.45943546 1
C C6 1 0.55220756 0.97465048 0.43282063 1
C C7 1 0.21367138 0.92939619 0.09317512 1
| -154.240444 |
5,197 | C-126181-8319-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45071000
_cell_length_b 4.53733000
_cell_length_c 4.00561000
_cell_angle_alpha 88.61213000
_cell_angle_beta 90.03592000
_cell_angle_gamma 105.66092000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.87417173
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.51731461 1.01096565 0.10782902 1
C C1 1 0.08521276 0.14815001 0.17076338 1
C C2 1 0.77210396 0.52339930 0.48335775 1
C C3 1 0.35900354 0.69595817 0.97382329 1
C C4 1 0.83021320 0.63972495 0.78505622 1
C C5 1 0.24229183 0.46513502 0.29628704 1
| -154.255471 |
7,824 | C-136258-6886-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43149000
_cell_length_b 4.67627000
_cell_length_c 3.92831000
_cell_angle_alpha 83.80708000
_cell_angle_beta 89.58779000
_cell_angle_gamma 105.71166000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.71534295
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.47096873 0.80352989 0.08980889 1
C C1 1 0.35840455 0.57808044 0.87212904 1
C C2 1 0.69214846 0.24599655 0.53690367 1
C C3 1 0.13750132 0.13652768 0.42383858 1
C C4 1 0.80373675 0.46846357 0.75923607 1
C C5 1 0.02523839 0.91255527 0.20399185 1
| -154.449048 |
8,989 | C-176644-8612-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48150000
_cell_length_b 4.84307000
_cell_length_c 3.68954000
_cell_angle_alpha 122.61956000
_cell_angle_beta 70.31553000
_cell_angle_gamma 104.88702000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00564582
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.75699220 0.26547263 0.36908189 1
C C1 1 1.21146745 0.76172509 0.95275850 1
C C2 1 -0.04430592 0.18986137 0.89585377 1
C C3 1 0.17876250 0.39639858 0.65665873 1
C C4 1 0.43618623 0.96824845 0.71327684 1
C C5 1 0.63295185 0.89259408 0.24034636 1
| -154.311761 |
4,145 | C-157709-5276-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24996000
_cell_length_b 3.28468000
_cell_length_c 3.63294000
_cell_angle_alpha 75.42197000
_cell_angle_beta 75.60989000
_cell_angle_gamma 80.86941000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.16413195
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.19165792 0.28964988 0.92578918 1
C C1 1 0.07744092 0.23633626 0.54441218 1
C C2 1 0.43804034 0.87550737 0.54471038 1
C C3 1 0.49203513 0.60778141 -0.07353289 1
C C4 1 0.22512849 0.66239750 0.30818775 1
C C5 1 0.86390774 0.02445578 0.30758120 1
| -154.194844 |
9,808 | C-92150-2826-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51227000
_cell_length_b 4.18825000
_cell_length_c 4.18601000
_cell_angle_alpha 109.75909000
_cell_angle_beta 107.47828000
_cell_angle_gamma 107.48725000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.35126337
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.34312606 0.63889781 0.91015555 1
C C1 1 0.01288824 0.30868157 0.57960344 1
C C2 1 0.49371307 0.59510363 0.25463256 1
C C3 1 0.86254505 -0.03563869 0.62347678 1
C C4 1 0.86248876 0.35240863 0.23520264 1
C C5 1 0.49406552 0.98326096 0.86630443 1
| -154.228831 |
1,090 | C-96674-5773-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46292000
_cell_length_b 5.08342000
_cell_length_c 7.04801000
_cell_angle_alpha 73.69739000
_cell_angle_beta 79.91649000
_cell_angle_gamma 89.97657000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 83.27432223
_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 0.18279600 0.49741805 0.18507951 1
C C1 1 0.89632242 0.28787594 0.74836391 1
C C2 1 0.59483049 0.79351067 0.36267452 1
C C3 1 0.84093465 0.74312344 0.87158881 1
C C4 1 0.94053501 -0.17568383 0.67173982 1
C C5 1 0.54208815 0.21764523 0.46429238 1
C C6 1 -0.34226048 0.31189948 0.23253437 1
C C7 1 0.50069522 0.90172854 0.54998062 1
C C8 1 0.28190791 0.73301668 -0.01068561 1
C C9 1 1.01133112 0.34767402 0.52579434 1
C C10 1 0.09364384 0.62234270 0.36481913 1
C C11 1 0.25154454 0.02607137 0.04602357 1
C C12 1 0.69116478 0.04311342 0.16784915 1
C C13 1 0.34843865 0.22830649 0.84720249 1
| -154.294027 |
5,941 | C-141063-6212-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88174000
_cell_length_b 2.43101000
_cell_length_c 4.67996000
_cell_angle_alpha 75.91795000
_cell_angle_beta 96.72334000
_cell_angle_gamma 91.33229000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.54030063
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.73116011 0.31931481 0.09675337 1
C C1 1 0.39741324 0.65282375 0.42968430 1
C C2 1 0.28386488 0.09964888 0.53877021 1
C C3 1 0.61833586 0.76606693 0.20612340 1
C C4 1 1.06596778 -0.01433075 0.76419300 1
C C5 1 0.95219853 0.43255029 0.87317742 1
| -154.437567 |
3,950 | C-130526-2423-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44883000
_cell_length_b 5.60552000
_cell_length_c 3.41033000
_cell_angle_alpha 111.57190000
_cell_angle_beta 110.70250000
_cell_angle_gamma 77.74483000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.54082523
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.35414278 1.06471304 -0.03177067 1
C C1 1 0.22056231 0.59814197 0.23960277 1
C C2 1 0.59158031 0.00875222 0.38249122 1
C C3 1 0.20000165 0.87465412 0.47074650 1
C C4 1 0.71648369 0.47452992 1.10736107 1
C C5 1 0.74389847 0.19793962 0.87808260 1
| -154.073401 |
701 | C-106861-4375-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43936000
_cell_length_b 4.68890000
_cell_length_c 5.19531000
_cell_angle_alpha 56.35602000
_cell_angle_beta 90.01183000
_cell_angle_gamma 74.93540000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.99488295
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.38253444 0.57354083 0.88034794 1
C C1 1 0.87832225 0.58134140 0.44789354 1
C C2 1 0.32646540 0.68577235 0.55647542 1
C C3 1 0.72447817 0.88770864 0.08744081 1
C C4 1 0.22410257 0.88797946 -0.09024696 1
C C5 1 0.12490369 0.09050849 0.35406506 1
C C6 1 1.06750667 0.20193792 0.56657343 1
C C7 1 0.57231503 0.19443731 0.14106986 1
| -154.167909 |
3,441 | C-92120-3753-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43260000
_cell_length_b 3.08152000
_cell_length_c 6.41766000
_cell_angle_alpha 108.83830000
_cell_angle_beta 78.95308000
_cell_angle_gamma 103.68497000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.88932182
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.43377353 0.27631725 0.18807509 1
C C1 1 0.98873048 1.27654548 1.07670623 1
C C2 1 0.32192387 0.27592971 0.40991032 1
C C3 1 0.09989529 0.27383897 0.85445760 1
C C4 1 0.65488042 0.27341434 0.74257086 1
C C5 1 0.76657872 0.27345466 0.52072499 1
| -154.458496 |
4,426 | C-107738-4561-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44124000
_cell_length_b 3.98961000
_cell_length_c 7.78321000
_cell_angle_alpha 114.98289000
_cell_angle_beta 108.28415000
_cell_angle_gamma 90.05436000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 64.45430595
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.32537137 0.12499376 0.95134846 1
C C1 1 0.78465425 0.27798963 0.91017695 1
C C2 1 0.14001029 0.81015136 0.26836869 1
C C3 1 0.56076685 0.16715945 0.68853944 1
C C4 1 0.92203120 0.70371129 0.04731630 1
C C5 1 0.95944382 0.08228481 0.58686275 1
C C6 1 0.74184805 0.89194881 0.37037766 1
C C7 1 0.38303376 0.85947939 0.00823256 1
| -154.169193 |
1,835 | C-80170-5210-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52426000
_cell_length_b 4.87569000
_cell_length_c 4.74826000
_cell_angle_alpha 66.82419000
_cell_angle_beta 112.27525000
_cell_angle_gamma 116.66785000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.52817116
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.35979861 -0.02505598 -0.08913502 1
C C1 1 0.50687404 0.79502451 0.26043277 1
C C2 1 0.64847922 0.88136514 0.75531532 1
C C3 1 0.73023884 0.31952816 0.24043998 1
C C4 1 0.63441959 0.34224250 0.89673366 1
C C5 1 0.19105318 0.52226725 0.73556824 1
C C6 1 0.93013975 0.58847398 0.36974449 1
C C7 1 0.68061947 0.03182723 0.42494366 1
| -154.079788 |
8,041 | C-9632-1856-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46931000
_cell_length_b 6.64089000
_cell_length_c 7.18358000
_cell_angle_alpha 121.71823000
_cell_angle_beta 89.93393000
_cell_angle_gamma 123.99942000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 75.57397608
_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 0.87403980 0.87092866 0.93214664 1
C C1 1 0.75401799 1.12191808 0.68958479 1
C C2 1 0.43553851 0.24409003 0.03600493 1
C C3 1 0.36296158 0.19456563 0.80815188 1
C C4 1 0.69702682 0.75196203 0.28540836 1
C C5 1 1.16538234 0.73205351 0.79166340 1
C C6 1 0.90832953 0.56107633 0.55397956 1
C C7 1 0.19284490 0.41592355 0.18770066 1
C C8 1 0.20827897 0.42733816 0.41006665 1
C C9 1 0.48506279 0.94385753 0.42755889 1
C C10 1 0.70381213 0.09020848 0.30213677 1
C C11 1 -0.05684614 0.91647720 0.16072118 1
| -154.175155 |
2,430 | C-172963-753-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33263000
_cell_length_b 4.14436000
_cell_length_c 4.14466000
_cell_angle_alpha 96.15549000
_cell_angle_beta 117.31821000
_cell_angle_gamma 113.26015000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.82727461
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.78056136 0.23255780 0.35610152 1
C C1 1 1.15606184 0.21349567 0.42561889 1
C C2 1 0.63865061 0.87019451 0.78818531 1
C C3 1 -0.09439750 0.22693278 -0.23890329 1
C C4 1 0.65616332 0.51326858 0.22548164 1
C C5 1 0.28088309 0.20762203 0.83052088 1
C C6 1 0.92235111 0.80722950 0.13470682 1
C C7 1 0.13855448 0.63269738 0.05116566 1
C C8 1 0.42238640 0.57025234 0.39784064 1
C C9 1 0.40552928 0.92723960 -0.03865495 1
| -154.115394 |
8,152 | C-189713-5516-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44901000
_cell_length_b 6.21693000
_cell_length_c 5.23054000
_cell_angle_alpha 62.05429000
_cell_angle_beta 89.99105000
_cell_angle_gamma 66.80250000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 62.97243826
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33128528 0.40130472 0.82291489 1
C C1 1 -0.43678792 1.16870895 0.14652642 1
C C2 1 0.44592115 0.28851036 0.62196173 1
C C3 1 0.99628005 0.23691014 0.53189946 1
C C4 1 0.98850235 0.74316226 0.05135687 1
C C5 1 0.10631207 0.12632836 0.33297774 1
C C6 1 0.65295083 0.57942278 0.75989646 1
C C7 1 0.87863913 0.85396251 0.24989703 1
C C8 1 0.42056609 0.81214173 0.43614627 1
C C9 1 0.54156367 0.69123238 0.96144963 1
| -154.199348 |
3,036 | C-141029-5572-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46969000
_cell_length_b 3.23416000
_cell_length_c 5.18806000
_cell_angle_alpha 89.36640000
_cell_angle_beta 89.99915000
_cell_angle_gamma 112.48154000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.28697702
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.23305337 0.80535092 0.20973545 1
C C1 1 0.23861015 0.81678770 0.77161366 1
C C2 1 1.05641724 0.44994779 0.98989149 1
C C3 1 0.41819292 0.17236306 -0.01045906 1
C C4 1 0.73262498 0.80518841 0.36250415 1
C C5 1 0.73832653 0.81675362 0.61878961 1
| -154.25846 |
1,123 | C-170344-2342-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48767000
_cell_length_b 4.30373000
_cell_length_c 5.55974000
_cell_angle_alpha 82.57657000
_cell_angle_beta 102.92970000
_cell_angle_gamma 73.21129000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 54.33045624
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.41619883 0.69161981 0.56991383 1
C C1 1 0.61701081 -0.10811170 0.16911131 1
C C2 1 0.16696642 -0.05819972 0.31910386 1
C C3 1 0.76803728 0.54144358 0.12015558 1
C C4 1 0.56586375 0.34221530 0.51929026 1
C C5 1 0.36608457 0.14218552 0.91874671 1
C C6 1 0.21708406 0.49150274 0.97019543 1
C C7 1 -0.03393456 0.74170403 0.71985120 1
C C8 1 1.01749170 0.29171181 0.36956614 1
C C9 1 0.81504483 0.09245133 0.76869479 1
| -154.546624 |
3,994 | C-152558-909-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47827000
_cell_length_b 2.47764000
_cell_length_c 6.31115000
_cell_angle_alpha 101.32165000
_cell_angle_beta 89.97979000
_cell_angle_gamma 120.02352000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.68007634
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.67469449 0.97583449 0.90633840 1
C C1 1 0.14530154 -0.08018394 0.32083797 1
C C2 1 0.36920247 0.36525973 -0.01045486 1
C C3 1 0.45168278 0.53100762 0.23713027 1
C C4 1 0.59040517 0.80771490 0.65550307 1
C C5 1 0.22861916 0.08555880 0.57185065 1
| -154.527156 |
2,312 | C-193942-6433-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21278000
_cell_length_b 3.51437000
_cell_length_c 7.34074000
_cell_angle_alpha 73.87211000
_cell_angle_beta 74.87442000
_cell_angle_gamma 69.10891000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.16721971
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.83218167 0.50499657 0.70233355 1
C C1 1 0.01799180 0.67691782 0.33158809 1
C C2 1 0.36960290 0.32439688 0.33183305 1
C C3 1 0.78485861 0.73825520 0.51276418 1
C C4 1 0.45515023 0.75720410 0.82420851 1
C C5 1 0.42974688 0.08789727 0.51293020 1
C C6 1 0.34912345 0.65545523 0.01964339 1
C C7 1 -0.02825642 0.90957149 0.14227645 1
C C8 1 0.60117444 0.27925166 0.14271822 1
C C9 1 0.20133944 0.13410788 0.70240146 1
| -154.101619 |
8,857 | C-80166-8785-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20188000
_cell_length_b 4.29865000
_cell_length_c 4.60615000
_cell_angle_alpha 80.62447000
_cell_angle_beta 70.99077000
_cell_angle_gamma 75.43084000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.78564564
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66582745 0.47155178 0.15271802 1
C C1 1 0.16354395 0.94890621 0.18130568 1
C C2 1 0.79336017 0.17962378 0.31311366 1
C C3 1 0.47958893 0.94330091 0.86756639 1
C C4 1 0.29164746 0.65702985 0.34113314 1
C C5 1 1.16097092 0.49510018 0.63054858 1
C C6 1 0.79624141 0.63350351 0.86314841 1
C C7 1 0.47655491 0.18473067 0.62599742 1
| -154.192581 |
6,121 | C-149258-4990-67 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48349000
_cell_length_b 6.93225000
_cell_length_c 6.95370000
_cell_angle_alpha 78.87896000
_cell_angle_beta 79.69853000
_cell_angle_gamma 79.70553000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 114.27772722
_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 0.20598159 0.23900876 0.12864906 1
C C1 1 0.63763618 1.06791812 0.43698182 1
C C2 1 0.51431036 0.10886738 0.64753098 1
C C3 1 0.02589466 -0.00256449 0.73677344 1
C C4 1 0.16080869 0.82028127 0.63685746 1
C C5 1 0.83873950 0.76084197 0.34432675 1
C C6 1 0.21868122 0.61564345 0.72315155 1
C C7 1 0.19373154 0.08273437 0.31136677 1
C C8 1 0.93516738 0.95952672 0.95582571 1
C C9 1 0.70547464 0.85153058 0.51738954 1
C C10 1 0.45122979 0.84296335 1.03863879 1
C C11 1 0.37769867 0.48844203 0.53326117 1
C C12 1 0.81284971 0.32898793 0.81853615 1
C C13 1 0.06134508 0.48455627 1.16494167 1
C C14 1 0.56502060 0.58982316 0.05276157 1
C C15 1 0.69589172 0.54494480 0.84011262 1
C C16 1 0.38624381 0.30721445 0.69431871 1
C C17 1 0.33946868 0.85722309 0.24749802 1
C C18 1 0.78785301 0.19187531 1.01247927 1
C C19 1 0.92310326 0.53498926 0.39740463 1
| -154.242241 |
4,938 | C-113034-7981-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45684000
_cell_length_b 3.66335000
_cell_length_c 6.45858000
_cell_angle_alpha 105.75927000
_cell_angle_beta 101.00385000
_cell_angle_gamma 70.45528000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.39895268
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.78447109 0.06880557 0.19702987 1
C C1 1 1.01139831 0.66720889 0.24630541 1
C C2 1 -0.00257878 0.44451169 1.00124111 1
C C3 1 0.63553511 0.50409217 0.33329689 1
C C4 1 0.22322154 0.04295981 0.05049314 1
C C5 1 0.27755854 0.56328837 0.67687813 1
C C6 1 0.37294835 0.60745321 0.91408566 1
C C7 1 0.73158024 0.54698819 0.57034510 1
| -154.285174 |
8,630 | C-9620-6892-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47005000
_cell_length_b 4.29292000
_cell_length_c 10.51066000
_cell_angle_alpha 59.80739000
_cell_angle_beta 106.37685000
_cell_angle_gamma 95.47289000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.27919758
_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 0.58169079 0.79831381 0.78795146 1
C C1 1 0.09121316 -0.17839718 0.32632656 1
C C2 1 0.16223417 1.06913618 0.39261409 1
C C3 1 0.83961332 0.35958367 0.56980103 1
C C4 1 0.45495120 0.72912725 1.02630420 1
C C5 1 0.63327277 0.09387548 0.02590693 1
C C6 1 0.02597913 0.58329706 0.78749381 1
C C7 1 0.85302856 0.84902344 0.92408414 1
C C8 1 0.39048105 0.12115660 0.62336304 1
C C9 1 0.60953070 0.30236437 0.32849866 1
C C10 1 -0.09838770 0.14464007 0.16187629 1
C C11 1 1.03189130 0.21368527 0.92380143 1
C C12 1 0.64185909 0.58319958 0.37986457 1
C C13 1 0.87382658 0.63998081 0.62149509 1
C C14 1 0.45896414 0.35950983 0.16252336 1
C C15 1 0.31972082 0.87308076 0.55738414 1
| -154.155126 |
4,570 | C-157668-5131-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03820000
_cell_length_b 4.21051000
_cell_length_c 4.21032000
_cell_angle_alpha 119.99765000
_cell_angle_beta 77.67465000
_cell_angle_gamma 116.03831000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.90950926
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.11755267 0.86810360 0.19949596 1
C C1 1 0.11755267 0.53477027 0.53282929 1
C C2 1 0.12571526 0.87102580 0.86618734 1
C C3 1 0.12571526 0.53769247 0.19952068 1
C C4 1 1.11755267 0.20143693 0.86616262 1
C C5 1 0.12571526 0.20435913 0.53285401 1
| -154.435032 |
5,292 | C-28217-7112-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.64825000
_cell_length_b 2.46004000
_cell_length_c 7.13856000
_cell_angle_alpha 58.99309000
_cell_angle_beta 101.45222000
_cell_angle_gamma 89.68075000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.74385044
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.57854210 0.25949124 0.88835446 1
C C1 1 0.82008217 0.53669630 0.36887484 1
C C2 1 0.46957859 0.60121016 0.65980196 1
C C3 1 0.63514271 0.57771499 0.00921073 1
C C4 1 0.39970470 0.29740623 0.52855930 1
C C5 1 0.74922953 0.23348878 0.23766760 1
| -154.185246 |
5,075 | C-27851-6891-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47246000
_cell_length_b 4.19294000
_cell_length_c 11.24049000
_cell_angle_alpha 99.02101000
_cell_angle_beta 115.85313000
_cell_angle_gamma 90.85659000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 103.11272835
_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 0.28883563 0.73150762 0.20530247 1
C C1 1 0.29791896 0.56505664 0.79398333 1
C C2 1 -0.03995704 0.11291497 0.02447717 1
C C3 1 0.77540941 0.09503793 0.86675943 1
C C4 1 0.67365356 0.30758005 0.39760274 1
C C5 1 -0.19193438 0.51665036 0.21306542 1
C C6 1 0.15194497 0.58209193 0.64617762 1
C C7 1 0.69239852 0.81065710 0.65120115 1
C C8 1 0.97861925 0.78276377 0.05829743 1
C C9 1 0.54656895 0.30370130 0.07511972 1
C C10 1 0.56191434 -0.04993426 0.34220196 1
C C11 1 0.10124912 0.47342317 0.36095630 1
C C12 1 1.14421146 -0.07451899 0.80277864 1
C C13 1 0.91606861 0.44952757 0.85713880 1
C C14 1 0.47656799 0.04359146 0.55223206 1
C C15 1 0.97146157 0.26246466 0.54791565 1
C C16 1 1.19478237 0.83976992 0.40977863 1
C C17 1 0.35219781 0.59261121 1.00378358 1
| -154.208537 |
2,767 | C-47650-9988-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49431000
_cell_length_b 3.42141000
_cell_length_c 7.21347000
_cell_angle_alpha 118.33474000
_cell_angle_beta 99.99456000
_cell_angle_gamma 68.59911000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.44859888
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33011005 1.13311561 0.09000529 1
C C1 1 0.91709260 0.06531892 0.19552977 1
C C2 1 0.72548638 0.83912278 0.59002046 1
C C3 1 0.72531116 0.60500112 0.35593368 1
C C4 1 0.13837528 0.67328645 0.25052559 1
C C5 1 0.33114379 -0.10107932 0.85599142 1
C C6 1 0.91793275 0.62014731 0.75056415 1
C C7 1 0.13921728 1.11814262 0.69548123 1
| -154.086879 |
242 | C-126187-3348-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46594000
_cell_length_b 5.94657000
_cell_length_c 6.85882000
_cell_angle_alpha 105.49989000
_cell_angle_beta 110.99993000
_cell_angle_gamma 77.99225000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 89.77436338
_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 0.55735672 0.34176338 0.60528904 1
C C1 1 0.31900539 0.48348309 0.43819225 1
C C2 1 0.91763774 0.09362028 0.83744272 1
C C3 1 0.56591049 0.73221187 0.80596859 1
C C4 1 0.53700147 0.38194569 0.10000158 1
C C5 1 0.71282197 0.44099324 0.30954393 1
C C6 1 -0.07414372 -0.08252130 0.25890547 1
C C7 1 1.14761316 -0.05220733 0.49681827 1
C C8 1 0.33397179 0.72678708 0.57262700 1
C C9 1 0.32515121 -0.09562938 0.15178466 1
C C10 1 0.68539344 0.08807851 0.60384656 1
C C11 1 -0.06864575 0.33798174 0.97115201 1
C C12 1 1.10346047 0.87324500 0.91338430 1
C C13 1 0.69319714 0.47911764 0.80375252 1
| -154.095001 |
3,735 | C-134208-315-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47786000
_cell_length_b 4.28711000
_cell_length_c 6.31216000
_cell_angle_alpha 83.49782000
_cell_angle_beta 101.29265000
_cell_angle_gamma 89.98261000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.31466300
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.03312313 0.77340096 0.84892493 1
C C1 1 0.86504257 0.49467950 0.51411228 1
C C2 1 0.07396740 0.42655851 0.93189906 1
C C3 1 0.57386522 -0.07348004 0.93187892 1
C C4 1 0.36486475 0.99471274 0.51404685 1
C C5 1 0.73866638 0.53772211 0.26293485 1
C C6 1 -0.09389614 0.81415140 0.59812505 1
C C7 1 0.53328551 0.27337272 0.84900832 1
C C8 1 0.19765407 0.38557978 0.17917211 1
C C9 1 0.40635325 0.31412737 0.59821652 1
C C10 1 0.23874436 0.03775058 0.26287787 1
C C11 1 0.69774300 0.88554226 0.17915764 1
| -154.531296 |
290 | C-136391-8573-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44978000
_cell_length_b 4.50771000
_cell_length_c 11.22320000
_cell_angle_alpha 88.32750000
_cell_angle_beta 77.47690000
_cell_angle_gamma 74.27430000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 116.40175786
_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 0.72764912 0.12430857 0.26299081 1
C C1 1 0.00699036 0.16301755 0.46898649 1
C C2 1 0.37150623 -0.06947469 0.72211535 1
C C3 1 0.21225521 0.73639161 -0.03100467 1
C C4 1 1.22757462 0.92686677 0.85994910 1
C C5 1 0.38045732 0.20506613 0.06759101 1
C C6 1 1.18897222 0.46575543 0.63785954 1
C C7 1 0.10875660 0.86485781 0.51635443 1
C C8 1 0.76040173 0.30115242 0.14125672 1
C C9 1 0.79456904 0.41776269 0.55385938 1
C C10 1 0.18239383 0.27109324 0.74068178 1
C C11 1 0.55457166 0.66816190 0.16228106 1
C C12 1 0.10148997 0.23501189 0.33669988 1
C C13 1 0.41156197 0.38376815 0.94744428 1
C C14 1 1.03755613 0.27208143 0.87702263 1
C C15 1 0.58811450 0.83919896 0.04343354 1
C C16 1 -0.06703419 0.76731267 0.23680060 1
C C17 1 0.99708549 0.81076776 0.65556175 1
C C18 1 0.73798484 0.68771447 0.47353242 1
C C19 1 0.91747493 0.57935593 0.34681928 1
| -154.168088 |
2,631 | C-13923-8552-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48094000
_cell_length_b 3.68851000
_cell_length_c 4.84116000
_cell_angle_alpha 68.51585000
_cell_angle_beta 104.84233000
_cell_angle_gamma 70.34500000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99525464
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.69777510 0.20471878 0.60711421 1
C C1 1 0.40654302 0.91727992 0.73776834 1
C C2 1 0.65728830 0.78820677 1.11062820 1
C C3 1 0.68173123 0.44368615 0.81376374 1
C C4 1 0.36692410 0.50033123 0.24186013 1
C C5 1 0.38307695 0.26113755 0.03544029 1
| -154.310018 |
8,218 | C-102889-8686-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45478000
_cell_length_b 5.12348000
_cell_length_c 3.78363000
_cell_angle_alpha 90.01233000
_cell_angle_beta 90.02287000
_cell_angle_gamma 89.98141000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.58676854
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.84372092 0.20045163 0.38705866 1
C C1 1 0.34423184 0.02675608 0.38748207 1
C C2 1 0.34339154 0.56807188 0.58105537 1
C C3 1 -0.15703265 0.40816055 0.08754883 1
C C4 1 0.34291753 0.56796050 0.19417760 1
C C5 1 0.84329363 0.40809256 0.68687107 1
C C6 1 0.34440424 0.84190170 0.07443568 1
C C7 1 0.34534674 0.84210320 0.70246021 1
| -154.087821 |
4,757 | C-56477-948-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42943000
_cell_length_b 4.15761000
_cell_length_c 6.39887000
_cell_angle_alpha 94.93500000
_cell_angle_beta 100.87618000
_cell_angle_gamma 89.94540000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 63.22858615
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.54988755 0.58082020 0.17245578 1
C C1 1 0.87167203 0.97899819 0.79418083 1
C C2 1 0.20660070 1.05798595 0.46745315 1
C C3 1 0.06197552 0.42813059 0.19432377 1
C C4 1 1.08707210 0.08462860 0.23408312 1
C C5 1 0.76152400 0.03342777 0.57344376 1
C C6 1 0.42591007 0.95834027 0.90013554 1
C C7 1 0.53733573 -0.07505157 0.13344566 1
| -154.295124 |
7,266 | C-41270-7708-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46725000
_cell_length_b 3.38347000
_cell_length_c 5.24656000
_cell_angle_alpha 89.42666000
_cell_angle_beta 89.97933000
_cell_angle_gamma 111.38018000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.78109905
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.61489557 0.86515395 0.05910510 1
C C1 1 0.13642304 0.90896480 -0.06580769 1
C C2 1 -0.01442517 0.61071954 0.45886820 1
C C3 1 0.57592063 0.79129343 0.33416212 1
C C4 1 0.76574378 0.16339920 0.53442921 1
C C5 1 0.17539798 0.98282532 0.65913529 1
| -154.162926 |
4,582 | C-136245-2409-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43562000
_cell_length_b 5.51075000
_cell_length_c 6.23371000
_cell_angle_alpha 58.62756000
_cell_angle_beta 91.80897000
_cell_angle_gamma 79.30032000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.37038195
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.27895652 0.07638310 0.67200309 1
C C1 1 -0.00233795 0.59660169 0.92041243 1
C C2 1 0.83176736 0.88465475 0.37927974 1
C C3 1 0.58693075 0.46357536 0.31608264 1
C C4 1 0.70938947 0.12394770 0.12110495 1
C C5 1 0.13908634 0.27263007 0.02325994 1
C C6 1 0.04403239 0.53979424 0.18371961 1
C C7 1 0.37464214 0.80831194 0.51171663 1
C C8 1 0.70864366 0.22500865 0.57428636 1
C C9 1 0.42114173 0.75204700 0.77442032 1
| -154.086633 |
6,388 | C-107730-3141-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44534000
_cell_length_b 5.73946000
_cell_length_c 5.91513000
_cell_angle_alpha 91.70833000
_cell_angle_beta 101.90803000
_cell_angle_gamma 77.77377000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 79.38110494
_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 0.69702836 0.34634195 0.85913741 1
C C1 1 0.30913551 0.71203271 0.45794760 1
C C2 1 0.94206295 0.35333409 0.35798951 1
C C3 1 0.55353411 0.81653252 1.04480484 1
C C4 1 0.86621574 0.59397609 0.44768178 1
C C5 1 0.39919093 0.29500065 0.21670358 1
C C6 1 0.14581261 0.96156956 0.38159079 1
C C7 1 0.21398370 0.42722547 -0.02561416 1
C C8 1 0.13619264 0.15858952 0.55221222 1
C C9 1 0.68482372 0.19562752 0.68423928 1
C C10 1 0.09601087 0.69877160 0.00665920 1
C C11 1 0.54409215 0.01189262 0.22693425 1
| -154.161755 |
5,098 | C-13663-1651-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46996000
_cell_length_b 2.50175000
_cell_length_c 7.78820000
_cell_angle_alpha 90.10409000
_cell_angle_beta 89.99800000
_cell_angle_gamma 89.87713000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.12483002
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.64529372 0.71910240 0.82417972 1
C C1 1 0.14528286 0.21886321 0.60453852 1
C C2 1 0.64530871 0.71785849 0.37531228 1
C C3 1 1.14528979 0.71953991 0.72225904 1
C C4 1 0.64536861 -0.28252334 0.00461514 1
C C5 1 0.14535950 0.71705174 1.09307950 1
C C6 1 0.64532097 0.21856700 0.49314436 1
C C7 1 0.14532953 0.71730630 0.27339303 1
| -154.239124 |
6,239 | C-145325-7931-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43264000
_cell_length_b 4.22471000
_cell_length_c 4.81658000
_cell_angle_alpha 97.72614000
_cell_angle_beta 75.41960000
_cell_angle_gamma 106.64764000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.79497692
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.43701755 0.41423235 0.67794099 1
C C1 1 1.04018628 0.87653352 -0.06892619 1
C C2 1 -0.17848703 0.71589220 0.20626627 1
C C3 1 0.28371244 -0.17704107 0.39021471 1
C C4 1 0.67204625 0.34889361 0.14270563 1
C C5 1 0.45388859 0.18796884 0.41818070 1
C C6 1 0.20990405 1.24114716 0.95901291 1
C C7 1 1.05622876 0.64989210 0.67168328 1
| -154.226088 |
7,849 | C-47664-5276-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46792000
_cell_length_b 3.31117000
_cell_length_c 9.68007000
_cell_angle_alpha 83.77219000
_cell_angle_beta 101.82181000
_cell_angle_gamma 73.05382000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.85814443
_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 0.06233088 0.78812350 0.30206354 1
C C1 1 0.74431976 0.20952265 0.19428445 1
C C2 1 1.16079259 0.24703880 0.10792533 1
C C3 1 0.64314214 0.51591985 0.30163590 1
C C4 1 0.70899993 0.21133693 0.44650308 1
C C5 1 0.44612204 0.33730992 0.88053014 1
C C6 1 0.50696974 0.04273108 0.76081607 1
C C7 1 1.13765156 0.76394485 0.76060324 1
C C8 1 1.20433131 0.46662738 0.64472482 1
C C9 1 0.03079778 0.29551935 0.96596907 1
C C10 1 0.61000059 0.51759752 0.55235646 1
C C11 1 0.29310117 0.93770996 0.44669851 1
| -154.185561 |
2,018 | C-53844-8150-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47484000
_cell_length_b 3.72241000
_cell_length_c 4.24862000
_cell_angle_alpha 63.99919000
_cell_angle_beta 89.99113000
_cell_angle_gamma 90.00810000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.17842550
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.97984836 0.57479985 0.55375678 1
C C1 1 -0.01985279 0.98263074 0.55401134 1
C C2 1 0.48010092 0.18644888 0.33083083 1
C C3 1 0.98001507 0.13977217 0.83173880 1
C C4 1 0.47993760 0.59420336 0.33103675 1
C C5 1 0.48001424 0.02912711 0.05309131 1
| -154.288688 |
3,169 | C-41278-5784-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45832000
_cell_length_b 3.39623000
_cell_length_c 5.93711000
_cell_angle_alpha 117.01236000
_cell_angle_beta 78.14520000
_cell_angle_gamma 111.10957000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.14568499
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.94316940 0.94660918 0.18975050 1
C C1 1 0.39730032 0.26812050 0.59247106 1
C C2 1 0.96726767 0.72864162 0.91404586 1
C C3 1 0.56581915 0.80014780 0.78599709 1
C C4 1 0.79731786 0.19527394 0.72011762 1
C C5 1 0.43392320 0.05539295 0.31654497 1
| -154.144573 |
3,669 | C-152589-5332-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48717000
_cell_length_b 3.51761000
_cell_length_c 5.56194000
_cell_angle_alpha 71.52941000
_cell_angle_beta 47.85803000
_cell_angle_gamma 89.97785000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.62779893
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.62121871 0.89565121 0.23334405 1
C C1 1 0.12117079 0.81205675 -0.09994952 1
C C2 1 0.62121871 0.56231788 0.90001072 1
C C3 1 0.62121871 0.22898455 0.56667739 1
C C4 1 0.12117079 0.14539009 0.23338381 1
C C5 1 0.12117079 0.47872342 0.56671715 1
| -154.552668 |
586 | C-170333-3244-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48521000
_cell_length_b 5.64524000
_cell_length_c 5.69829000
_cell_angle_alpha 60.25912000
_cell_angle_beta 64.12922000
_cell_angle_gamma 89.99951000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.01263917
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.52665767 -0.09693331 0.13610936 1
C C1 1 0.41374235 0.94536565 0.74809166 1
C C2 1 0.42402658 0.21750560 0.23882861 1
C C3 1 0.72546480 0.79354355 0.93617469 1
C C4 1 0.74364317 0.03098853 0.41861709 1
C C5 1 0.41383352 0.24874016 0.74805908 1
C C6 1 -0.27440001 0.21257706 0.93615462 1
C C7 1 0.42434502 0.48598273 0.23839203 1
C C8 1 0.74430744 0.49263274 0.41798755 1
C C9 1 -0.16924414 0.80494288 0.33171140 1
| -154.143595 |
2,901 | C-13909-5753-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43878000
_cell_length_b 4.23008000
_cell_length_c 6.52921000
_cell_angle_alpha 89.72179000
_cell_angle_beta 79.22173000
_cell_angle_gamma 90.00061000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.16775933
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.60544033 0.26347655 0.22653091 1
C C1 1 0.11271288 0.10636680 0.21159954 1
C C2 1 0.56511377 0.60229779 0.29228200 1
C C3 1 1.22397051 0.71351876 -0.03276064 1
C C4 1 0.88899638 0.10500331 0.61681726 1
C C5 1 0.11328058 0.75590210 0.19808854 1
C C6 1 0.39405992 0.26267213 0.60629193 1
C C7 1 -0.11312774 0.75489690 0.63276709 1
C C8 1 0.77628417 0.71317293 0.86299900 1
C C9 1 0.43439861 0.60172302 0.54007377 1
| -154.257872 |
824 | C-130550-4259-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30947000
_cell_length_b 5.26752000
_cell_length_c 5.99068000
_cell_angle_alpha 120.47472000
_cell_angle_beta 123.58782000
_cell_angle_gamma 85.35764000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.02215105
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.96939189 0.86763816 0.64678439 1
C C1 1 0.12657255 0.82907696 0.20342741 1
C C2 1 0.48823042 0.38619204 0.16528009 1
C C3 1 1.06022088 0.18154636 0.84969734 1
C C4 1 0.50666066 0.70071909 0.33238969 1
C C5 1 -0.05481314 0.35767240 0.37850029 1
C C6 1 0.24270996 0.65375133 0.67516332 1
C C7 1 0.21791118 0.14311917 0.40593681 1
C C8 1 0.69869882 0.62438864 -0.11187150 1
C C9 1 0.68043648 0.30992055 0.72049446 1
| -154.246329 |
8,871 | C-141043-2496-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34127000
_cell_length_b 3.29697000
_cell_length_c 7.65948000
_cell_angle_alpha 102.50573000
_cell_angle_beta 91.01310000
_cell_angle_gamma 85.82435000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 82.15661442
_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 0.20443172 0.02260154 0.52554950 1
C C1 1 0.60411347 1.02952451 1.04996161 1
C C2 1 0.47363001 0.34766261 0.63105651 1
C C3 1 0.62972159 1.00857761 0.24154742 1
C C4 1 -0.02669170 0.65028190 0.24145593 1
C C5 1 0.84781481 0.37980789 0.52959503 1
C C6 1 0.34859224 0.78263283 0.34012280 1
C C7 1 0.58678425 0.29828491 0.81414471 1
C C8 1 0.28570658 0.16357698 0.93625593 1
C C9 1 0.78625934 0.65830309 0.92787139 1
C C10 1 0.12515332 0.70205621 0.63129163 1
C C11 1 0.98533897 -0.09456946 0.81443680 1
C C12 1 0.70439255 0.43350975 0.34800641 1
C C13 1 0.97022006 0.41295983 1.05107513 1
| -154.116539 |
7,248 | C-92150-2826-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47856000
_cell_length_b 2.47840000
_cell_length_c 6.31244000
_cell_angle_alpha 89.99235000
_cell_angle_beta 78.66272000
_cell_angle_gamma 59.96080000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.69175250
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.77200583 1.13091539 0.03941937 1
C C1 1 0.66165157 0.68709111 0.70403813 1
C C2 1 0.21680824 0.90717673 0.37342298 1
C C3 1 1.05097925 -0.00841035 0.62055636 1
C C4 1 0.49432947 0.77067295 0.95517982 1
C C5 1 0.60589323 0.21245406 0.29039344 1
| -154.528444 |
7,131 | C-170382-4594-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44486000
_cell_length_b 4.83202000
_cell_length_c 3.47894000
_cell_angle_alpha 82.10556000
_cell_angle_beta 116.57600000
_cell_angle_gamma 122.47357000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.28465614
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.05392379 0.59408496 0.62902791 1
C C1 1 0.84336561 0.78458064 0.41423324 1
C C2 1 0.99810309 0.09596038 0.57077497 1
C C3 1 0.78784179 0.28667486 0.35591353 1
C C4 1 0.43801575 0.59396523 0.01312690 1
C C5 1 0.40390137 0.28667733 -0.02819385 1
| -154.094977 |
1,626 | C-72750-6436-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47816000
_cell_length_b 2.47762000
_cell_length_c 6.31158000
_cell_angle_alpha 78.67800000
_cell_angle_beta 78.66804000
_cell_angle_gamma 59.98572000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.68176836
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.89338975 0.27784753 0.65407735 1
C C1 1 0.19979913 0.58275753 0.73740513 1
C C2 1 0.33905859 0.72080563 0.31969486 1
C C3 1 0.42357566 0.80337955 0.06872582 1
C C4 1 0.11817635 0.49841380 -0.01495298 1
C C5 1 -0.02293677 0.36073425 0.40322302 1
| -154.527398 |
1,171 | C-172971-7940-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42360000
_cell_length_b 4.19394000
_cell_length_c 5.79596000
_cell_angle_alpha 133.69120000
_cell_angle_beta 90.16551000
_cell_angle_gamma 89.86346000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.59797524
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.00500569 0.56529857 0.96555188 1
C C1 1 -0.00556023 0.97198394 1.02638351 1
C C2 1 0.49624856 -0.02918116 0.46528415 1
C C3 1 0.49573845 0.56538899 0.11875346 1
C C4 1 0.49424147 0.15888424 0.05904004 1
C C5 1 0.99630164 0.15875701 0.61929986 1
| -154.274679 |
1,298 | C-90804-2418-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47387000
_cell_length_b 4.11770000
_cell_length_c 4.27962000
_cell_angle_alpha 89.99699000
_cell_angle_beta 89.99915000
_cell_angle_gamma 90.00500000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.59501010
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.83791643 0.89817641 0.17313677 1
C C1 1 0.33659242 0.52411074 0.67315885 1
C C2 1 -0.16267072 0.02410603 0.50646887 1
C C3 1 0.33786140 1.02400884 0.00647714 1
C C4 1 0.33691995 0.39818498 1.00662461 1
C C5 1 0.83657329 0.39830114 0.50663013 1
C C6 1 0.33737476 0.89831784 0.67315580 1
C C7 1 0.83693996 0.52399951 0.17315513 1
| -154.516081 |
8,478 | C-34600-2154-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45813000
_cell_length_b 3.62682000
_cell_length_c 10.17066000
_cell_angle_alpha 90.01154000
_cell_angle_beta 85.01203000
_cell_angle_gamma 117.71207000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 79.88554435
_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 0.42987097 0.64816952 0.52854329 1
C C1 1 0.45902644 -0.24379492 0.65602391 1
C C2 1 0.21369910 0.54601899 0.21545432 1
C C3 1 0.84402276 0.29567808 0.34983401 1
C C4 1 0.03690532 -0.03013682 0.84762872 1
C C5 1 0.90980638 0.81584820 0.21796888 1
C C6 1 0.95037637 0.63591370 0.45003649 1
C C7 1 0.56592369 1.04648783 0.91324200 1
C C8 1 0.10833146 0.20597808 0.11534485 1
C C9 1 1.14693543 1.02474245 0.34803292 1
C C10 1 0.62300271 0.18548841 0.03734841 1
C C11 1 -0.02033112 -0.17788293 0.72356220 1
| -154.225664 |
5,562 | C-136235-2385-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47998000
_cell_length_b 3.68788000
_cell_length_c 4.21825000
_cell_angle_alpha 75.20017000
_cell_angle_beta 89.95432000
_cell_angle_gamma 70.36354000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97689655
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.88822028 0.10761217 0.89653253 1
C C1 1 0.66738364 0.55299797 0.68999282 1
C C2 1 0.40741002 1.06965536 0.11830759 1
C C3 1 0.63065131 0.62418459 0.32476254 1
C C4 1 0.08931504 0.70938131 0.82125500 1
C C5 1 0.20921012 0.46724969 0.19375403 1
| -154.306816 |
6,343 | C-73617-587-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19629000
_cell_length_b 4.27046000
_cell_length_c 3.69527000
_cell_angle_alpha 83.39806000
_cell_angle_beta 68.80653000
_cell_angle_gamma 60.49713000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.57241379
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.97679979 0.41899291 0.37984658 1
C C1 1 -0.01438074 0.33743371 0.77872136 1
C C2 1 0.25435609 0.34041843 -0.03479250 1
C C3 1 0.59981365 0.58322432 0.40898146 1
C C4 1 0.95529797 0.00018059 0.86289979 1
C C5 1 0.58978514 0.66535649 1.01096858 1
C C6 1 0.62219830 1.00174542 -0.07640246 1
C C7 1 0.32248640 0.66184833 0.82317590 1
| -154.079465 |
6,873 | C-102862-9284-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17221000
_cell_length_b 3.86265000
_cell_length_c 4.20298000
_cell_angle_alpha 91.20299000
_cell_angle_beta 67.90591000
_cell_angle_gamma 70.88296000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.48962740
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.27294291 -0.05244916 0.38447115 1
C C1 1 0.59064109 0.39220030 0.62238257 1
C C2 1 0.40129052 0.10911932 0.09423216 1
C C3 1 0.90721336 0.08089586 0.61856490 1
C C4 1 0.77835019 0.92210818 0.91048546 1
C C5 1 0.90605921 0.63282547 0.06965204 1
C C6 1 0.58990100 0.63507249 0.37934358 1
C C7 1 0.27399492 0.39581163 0.93251174 1
| -154.193876 |
4,296 | C-13902-2321-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42810000
_cell_length_b 4.23015000
_cell_length_c 5.69134000
_cell_angle_alpha 47.75193000
_cell_angle_beta 89.88791000
_cell_angle_gamma 89.88517000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.27218775
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.36249331 0.51219358 0.38249918 1
C C1 1 0.86249632 -0.05724106 0.87363790 1
C C2 1 0.86262706 0.23324920 0.52206028 1
C C3 1 0.36236928 0.80264305 0.03096279 1
C C4 1 0.86241058 0.94334280 0.46057210 1
C C5 1 0.36255205 0.80355374 0.44312284 1
| -154.283172 |
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