Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
8,014 | C-176687-5509-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47984000
_cell_length_b 4.83300000
_cell_length_c 4.88965000
_cell_angle_alpha 135.42871000
_cell_angle_beta 120.36792000
_cell_angle_gamma 75.23784000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.94336591
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.05361132 0.25706714 -0.02873086 1
C C1 1 0.36905297 0.74275849 1.02844504 1
C C2 1 0.09485532 0.34529178 0.55526386 1
C C3 1 0.34521710 0.10038114 0.68381687 1
C C4 1 1.06976630 0.70288765 0.21054129 1
C C5 1 0.38523389 0.18850919 0.26752860 1
| -154.305109 |
10,114 | C-80157-890-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46559000
_cell_length_b 3.21641000
_cell_length_c 7.57548000
_cell_angle_alpha 106.02211000
_cell_angle_beta 90.02929000
_cell_angle_gamma 112.48874000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.96947651
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.86468751 0.09554370 0.30984796 1
C C1 1 0.50319581 0.37358477 0.31280267 1
C C2 1 0.29037248 0.94980887 0.57785773 1
C C3 1 0.74065005 -0.14987453 0.46952849 1
C C4 1 0.62415211 0.61799554 0.15209366 1
C C5 1 0.39684026 1.16540606 0.76166379 1
C C6 1 0.07278155 0.51642599 0.04364846 1
C C7 1 0.95812114 0.28791559 0.86092844 1
| -154.254435 |
6,064 | C-184040-7075-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42666000
_cell_length_b 4.22879000
_cell_length_c 5.86973000
_cell_angle_alpha 133.91902000
_cell_angle_beta 90.01131000
_cell_angle_gamma 89.97573000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.38795105
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.78013065 1.06954506 0.39198576 1
C C1 1 0.28047580 0.93665060 0.82555446 1
C C2 1 0.78038956 0.35825641 0.33146960 1
C C3 1 0.28032338 0.64815459 0.47636301 1
C C4 1 0.78051598 0.07015987 0.98232333 1
C C5 1 0.28020533 0.93664227 0.41573763 1
| -154.317839 |
5,605 | C-145389-5770-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71939000
_cell_length_b 4.46142000
_cell_length_c 4.80085000
_cell_angle_alpha 73.67404000
_cell_angle_beta 70.17430000
_cell_angle_gamma 77.62277000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.29291286
_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 0.09570408 0.22902870 0.63015832 1
C C1 1 0.82554154 0.72811611 0.74297985 1
C C2 1 0.46100630 0.54633273 0.29070941 1
C C3 1 0.75153801 0.08157664 0.67297649 1
C C4 1 0.50763528 0.19201796 -0.04466376 1
C C5 1 1.02713640 0.58038942 0.47719803 1
C C6 1 0.08587869 0.22360146 0.97070755 1
C C7 1 0.73148228 0.04751889 0.17751278 1
C C8 1 0.47092068 0.55277183 0.94974716 1
C C9 1 0.80532155 0.69346235 0.24790511 1
C C10 1 0.04925498 0.58354971 -0.03452820 1
C C11 1 0.52986821 0.19437898 0.44348988 1
| -154.149308 |
10,111 | C-177244-4718-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53133000
_cell_length_b 4.50506000
_cell_length_c 7.20346000
_cell_angle_alpha 61.47536000
_cell_angle_beta 90.55205000
_cell_angle_gamma 89.95146000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.17038650
_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 0.76400652 0.35067094 0.47023512 1
C C1 1 0.75206031 0.08160975 0.84970934 1
C C2 1 0.25789833 0.19175965 0.12150409 1
C C3 1 0.25987148 0.69735196 0.14023731 1
C C4 1 0.75576125 0.71511309 0.64838018 1
C C5 1 0.75560205 0.39775333 0.64628544 1
C C6 1 0.76259183 0.03024056 0.25963079 1
C C7 1 0.75247945 0.71846752 0.85670292 1
C C8 1 0.25504818 1.05087240 -0.02368407 1
C C9 1 0.25556865 0.55696974 -0.00526161 1
C C10 1 0.76307625 0.03331077 0.46797659 1
C C11 1 0.76400231 0.66673510 0.26653310 1
| -154.214386 |
4,781 | C-47616-513-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48784000
_cell_length_b 4.30499000
_cell_length_c 4.30442000
_cell_angle_alpha 80.42395000
_cell_angle_beta 73.19931000
_cell_angle_gamma 89.97332000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.46274206
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.51283475 0.46225429 0.80345787 1
C C1 1 0.57459983 0.14949616 0.67873604 1
C C2 1 0.32492824 0.39954952 0.17870414 1
C C3 1 0.01297334 0.96224570 0.80346332 1
C C4 1 0.76332208 0.21229680 0.30353767 1
C C5 1 0.07448342 0.64952212 0.67859960 1
C C6 1 0.26294944 0.71231312 0.30337957 1
C C7 1 0.82464198 0.89956270 0.17862441 1
| -154.543508 |
1,185 | C-76026-3583-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45745000
_cell_length_b 3.66632000
_cell_length_c 6.87203000
_cell_angle_alpha 82.40578000
_cell_angle_beta 110.87549000
_cell_angle_gamma 70.29580000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.17550334
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.94906068 0.02223207 0.71182010 1
C C1 1 0.26192693 0.83022604 0.42827869 1
C C2 1 0.28783558 -0.17634563 0.94838969 1
C C3 1 0.27526018 0.52565765 0.29017817 1
C C4 1 0.23841150 0.26808363 0.62483863 1
C C5 1 0.94308896 0.72382553 0.05380126 1
C C6 1 -0.01533147 0.27942184 0.37675204 1
C C7 1 0.96374373 0.71715457 0.57376672 1
| -154.284991 |
6,592 | C-28254-7962-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44967000
_cell_length_b 3.95620000
_cell_length_c 4.55085000
_cell_angle_alpha 86.67433000
_cell_angle_beta 105.59377000
_cell_angle_gamma 90.01653000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.40373338
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.89710822 0.20955788 0.26908839 1
C C1 1 0.83056969 -0.08389005 0.13747500 1
C C2 1 0.30129997 0.72923525 0.07953112 1
C C3 1 0.14654317 0.59298740 0.77158057 1
C C4 1 0.42694662 0.39471546 0.32746652 1
C C5 1 0.58009763 0.52719638 0.63686160 1
| -154.264043 |
7,062 | C-145311-9710-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97124000
_cell_length_b 5.75280000
_cell_length_c 4.28543000
_cell_angle_alpha 67.17397000
_cell_angle_beta 67.31333000
_cell_angle_gamma 54.48269000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.75050803
_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 0.95717530 0.08126258 0.84510642 1
C C1 1 0.80247449 0.91277020 0.17177193 1
C C2 1 0.45561429 0.23961576 0.56302897 1
C C3 1 0.11096378 0.35687489 0.34440579 1
C C4 1 0.43555892 0.61968143 0.78189328 1
C C5 1 0.69638132 0.36104331 0.62315884 1
C C6 1 0.32941067 0.06793632 0.23348409 1
C C7 1 0.17471026 0.89947450 0.56024404 1
C C8 1 0.67638289 0.74100721 0.84237547 1
C C9 1 0.02120062 0.62369687 0.06090119 1
C C10 1 0.82351986 0.92137999 0.50018424 1
C C11 1 0.30851608 1.05928944 0.90504844 1
| -154.085762 |
7,523 | C-134223-2022-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47495000
_cell_length_b 4.56731000
_cell_length_c 8.65563000
_cell_angle_alpha 76.00847000
_cell_angle_beta 72.71372000
_cell_angle_gamma 77.91937000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 89.64799096
_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 0.53100764 0.60076298 0.83526257 1
C C1 1 0.30823132 0.93807330 0.87404249 1
C C2 1 -0.06159531 1.03069637 0.20733109 1
C C3 1 0.87253541 0.34914291 0.09710079 1
C C4 1 0.98593843 0.44418747 0.33102241 1
C C5 1 0.85447364 0.09435421 0.37798396 1
C C6 1 0.48435503 0.35399951 0.99143954 1
C C7 1 0.35482890 0.18491190 0.71790377 1
C C8 1 -0.03344489 0.18957557 0.61220772 1
C C9 1 0.53909942 0.88099419 0.15404634 1
C C10 1 0.25664421 0.99302173 0.48464243 1
C C11 1 0.58368185 0.54553414 0.22452544 1
C C12 1 0.67846753 0.00660003 0.96711577 1
C C13 1 0.90117106 0.50769894 0.50181633 1
C C14 1 0.30033671 0.65748267 0.55499367 1
C C15 1 0.16129425 0.53189289 0.74217538 1
| -154.276929 |
7,347 | C-106855-9459-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15469000
_cell_length_b 4.14820000
_cell_length_c 4.66266000
_cell_angle_alpha 103.28014000
_cell_angle_beta 87.06481000
_cell_angle_gamma 78.36785000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.86039994
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.71961870 0.41840174 0.61227205 1
C C1 1 0.01179385 0.12875138 0.45144398 1
C C2 1 0.24552656 0.88856922 0.89702462 1
C C3 1 0.53595322 0.60779083 0.42543394 1
C C4 1 0.56151093 0.57741193 -0.09834832 1
C C5 1 1.00816012 0.13273859 0.14128821 1
C C6 1 0.24139983 0.89485133 0.58704343 1
C C7 1 0.69538209 0.44559400 0.13628799 1
| -154.179029 |
6,981 | C-193920-1389-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21694000
_cell_length_b 4.17813000
_cell_length_c 3.33538000
_cell_angle_alpha 95.72967000
_cell_angle_beta 80.52489000
_cell_angle_gamma 57.27185000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.22254430
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.09192226 0.37261064 0.49308896 1
C C1 1 0.84243542 -0.00595998 -0.09130025 1
C C2 1 0.65229045 0.75257802 0.75816610 1
C C3 1 0.20834736 -0.01115041 0.54652712 1
C C4 1 0.40369299 0.37385524 0.17351398 1
C C5 1 0.28777572 0.75739269 1.11999399 1
| -154.167271 |
6,691 | C-145300-1207-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46917000
_cell_length_b 5.44368000
_cell_length_c 7.24584000
_cell_angle_alpha 129.75825000
_cell_angle_beta 101.64414000
_cell_angle_gamma 97.49549000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.83671004
_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 1.12764731 -0.02173410 0.39373882 1
C C1 1 0.15062979 0.63556019 0.30878578 1
C C2 1 0.87221194 0.30876916 0.79340761 1
C C3 1 0.34861827 0.61751322 0.51745179 1
C C4 1 0.86647935 0.88366576 0.13641859 1
C C5 1 0.31623360 1.08801482 0.95472541 1
C C6 1 -0.47074676 0.50422028 -0.04968565 1
C C7 1 0.69278253 -0.01075875 0.78935535 1
C C8 1 0.43168038 1.05174176 0.14821234 1
C C9 1 0.74756461 0.40635524 0.45722015 1
C C10 1 0.74625455 0.19490753 0.53508021 1
C C11 1 0.52785583 0.46623449 0.13893919 1
| -154.15894 |
7,899 | C-56481-8896-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41404000
_cell_length_b 5.52424000
_cell_length_c 8.22572000
_cell_angle_alpha 75.77459000
_cell_angle_beta 98.39476000
_cell_angle_gamma 90.01107000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 105.12023693
_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 0.54591677 0.30587397 0.35513811 1
C C1 1 0.84357094 0.65897882 -0.04755322 1
C C2 1 0.12535008 0.93791710 0.51198888 1
C C3 1 0.38881883 0.53078522 0.04667100 1
C C4 1 0.53267895 0.72656438 0.32351550 1
C C5 1 1.22726957 0.29453589 0.72292901 1
C C6 1 0.27050730 1.01890054 0.80259141 1
C C7 1 0.82710824 0.95062774 0.91855486 1
C C8 1 0.21493680 0.82892860 0.69462130 1
C C9 1 0.38746317 0.25115396 1.04782552 1
C C10 1 1.07863778 0.19705814 0.42020314 1
C C11 1 0.48016608 0.53970167 0.22723092 1
C C12 1 0.06332837 0.79057997 0.38779631 1
C C13 1 0.88057539 0.13204869 1.03176230 1
C C14 1 0.74578899 0.66762556 0.75702797 1
C C15 1 0.72433624 0.42178474 0.71861679 1
| -154.070798 |
5,631 | C-170918-845-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48448000
_cell_length_b 4.08621000
_cell_length_c 4.67846000
_cell_angle_alpha 96.65265000
_cell_angle_beta 105.35189000
_cell_angle_gamma 90.00448000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.46962604
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.98847444 0.06584558 0.59140375 1
C C1 1 0.14438611 0.24525096 0.90481493 1
C C2 1 -0.23590485 0.77748936 0.13572566 1
C C3 1 0.26275677 1.00382699 0.13320216 1
C C4 1 0.64339019 0.47168917 0.90265703 1
C C5 1 0.93299284 0.71026380 0.47671740 1
C C6 1 0.47447688 0.53934272 0.56191859 1
C C7 1 0.41701201 0.18376252 0.44645409 1
| -154.366393 |
2,526 | C-40136-8907-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48150000
_cell_length_b 3.68847000
_cell_length_c 4.22045000
_cell_angle_alpha 75.08485000
_cell_angle_beta 89.98876000
_cell_angle_gamma 109.65413000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99313515
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.00871095 0.39064991 0.51711991 1
C C1 1 0.53749679 0.47849587 0.01311721 1
C C2 1 0.31293928 1.03263718 0.21973131 1
C C3 1 0.79272497 -0.00705822 0.44143106 1
C C4 1 0.11634142 0.63590278 0.14346069 1
C C5 1 0.56930719 0.54687327 0.64803893 1
| -154.311514 |
1,474 | C-193920-1389-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27290000
_cell_length_b 3.27205000
_cell_length_c 5.45772000
_cell_angle_alpha 74.84630000
_cell_angle_beta 40.07591000
_cell_angle_gamma 80.85903000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.24025045
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.77241590 0.87772169 0.13849678 1
C C1 1 0.42240589 0.82431992 0.75688400 1
C C2 1 0.73854988 0.50672660 0.75673219 1
C C3 1 0.41165333 0.23784671 1.13836685 1
C C4 1 0.38778047 0.45221898 0.37502444 1
C C5 1 0.74843383 0.09098699 0.37533404 1
| -154.198467 |
9,227 | C-137443-7064-68 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47571000
_cell_length_b 5.92004000
_cell_length_c 9.22725000
_cell_angle_alpha 85.11413000
_cell_angle_beta 82.33449000
_cell_angle_gamma 65.22143000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 121.62500082
_cell_formula_units_Z 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.28788352 0.74300382 0.74990199 1
C C1 1 1.03995566 0.14271512 0.44815372 1
C C2 1 0.69852728 0.98564223 0.44580736 1
C C3 1 0.17244307 0.52190322 0.42125614 1
C C4 1 0.60772457 0.76069093 0.07245108 1
C C5 1 0.03864081 0.78141310 0.16959531 1
C C6 1 0.45146100 0.65408757 0.60105353 1
C C7 1 0.77628017 0.99659669 0.26871326 1
C C8 1 -0.10493860 0.40426256 0.20553859 1
C C9 1 0.23872903 0.53407300 0.25870477 1
C C10 1 -0.09020689 0.47260568 0.03986280 1
C C11 1 0.55294381 0.35653585 0.98493256 1
C C12 1 1.11921147 0.15176487 0.27104627 1
C C13 1 0.81089797 0.11672506 -0.05140067 1
C C14 1 -0.09609627 0.74134389 0.52050645 1
C C15 1 0.75421012 0.40667268 0.49026475 1
C C16 1 0.68921242 0.81238765 0.80855695 1
C C17 1 0.46906064 0.96205786 -0.05708606 1
| -154.096951 |
6,580 | C-130534-5496-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92050000
_cell_length_b 3.63906000
_cell_length_c 4.81956000
_cell_angle_alpha 112.25901000
_cell_angle_beta 106.81633000
_cell_angle_gamma 69.83758000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.75054545
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.06890759 0.14619834 0.72579810 1
C C1 1 0.07016244 0.36024688 0.53342424 1
C C2 1 1.06356160 0.08890765 0.22605582 1
C C3 1 0.06486019 0.30299411 0.03372065 1
C C4 1 1.07215003 0.74091386 0.53424888 1
C C5 1 1.06126065 0.70836145 0.22520971 1
| -154.12367 |
9,632 | C-90843-1323-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46421000
_cell_length_b 4.25806000
_cell_length_c 6.36922000
_cell_angle_alpha 89.99954000
_cell_angle_beta 78.96849000
_cell_angle_gamma 89.99797000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.59576850
_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 1.15820422 0.09966002 0.81382663 1
C C1 1 0.20142511 0.67037910 0.15679178 1
C C2 1 0.99946683 0.68138172 0.56981528 1
C C3 1 0.41232639 0.17053777 0.57478187 1
C C4 1 0.60754101 0.23595522 -0.07794901 1
C C5 1 0.61592726 0.18133333 0.16221985 1
C C6 1 0.65017106 0.84445401 0.23362445 1
C C7 1 -0.03724508 0.34465145 0.49796453 1
C C8 1 0.08344054 0.34443008 0.25095761 1
C C9 1 0.00905433 0.73608203 0.80899768 1
C C10 1 0.45685330 0.59980089 0.91770384 1
C C11 1 0.53182661 0.84464370 0.48080159 1
| -154.296763 |
6,635 | C-136221-5891-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48105000
_cell_length_b 3.68918000
_cell_length_c 4.21726000
_cell_angle_alpha 75.28868000
_cell_angle_beta 89.95569000
_cell_angle_gamma 70.37399000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01465429
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.41264119 0.51448879 0.56885377 1
C C1 1 0.83461552 0.67095329 0.70010073 1
C C2 1 -0.38723200 1.11592819 0.49403014 1
C C3 1 0.87147696 0.59852625 0.06557085 1
C C4 1 0.29271698 0.75565049 0.19653594 1
C C5 1 1.09407565 0.15334629 0.27201768 1
| -154.310899 |
6,790 | C-177246-5869-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25850000
_cell_length_b 3.39793000
_cell_length_c 4.66633000
_cell_angle_alpha 89.99420000
_cell_angle_beta 110.11500000
_cell_angle_gamma 90.03538000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.51489255
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.65904761 0.90906674 0.28068491 1
C C1 1 0.65903521 0.86586842 0.78061592 1
C C2 1 0.29809217 0.57922432 0.61278551 1
C C3 1 0.94538445 0.86612995 0.10204187 1
C C4 1 0.30528062 0.19559425 0.76932353 1
C C5 1 0.29825613 0.19567306 0.11283502 1
C C6 1 0.94552510 0.90872541 0.60210048 1
C C7 1 0.30498401 0.57938924 0.26925766 1
| -154.140541 |
916 | C-184068-6075-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47708000
_cell_length_b 4.14298000
_cell_length_c 6.07877000
_cell_angle_alpha 85.40502000
_cell_angle_beta 78.21196000
_cell_angle_gamma 90.00432000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.86275340
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.22197757 0.60963445 0.48468537 1
C C1 1 0.88477501 0.35179481 0.16555683 1
C C2 1 0.35293947 0.52177163 0.23025563 1
C C3 1 0.51586044 1.05329294 0.90877797 1
C C4 1 0.14006704 0.31011024 0.64536153 1
C C5 1 0.72074917 0.82809631 0.48714863 1
C C6 1 0.63953004 0.08948119 0.64660995 1
C C7 1 1.01160378 0.26462562 0.91702233 1
C C8 1 1.39855900 0.86369672 0.13581792 1
C C9 1 -0.15583562 -0.00614773 0.24630243 1
| -154.125816 |
9,498 | C-113068-6749-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48366000
_cell_length_b 6.28509000
_cell_length_c 5.12443000
_cell_angle_alpha 76.00079000
_cell_angle_beta 61.01513000
_cell_angle_gamma 78.59892000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.58928216
_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 0.18812535 0.30663641 0.36605514 1
C C1 1 0.52757052 0.66335202 0.34684372 1
C C2 1 -0.36802268 0.54100171 0.80226218 1
C C3 1 0.59335538 0.19138451 0.51854698 1
C C4 1 0.99560229 0.53319942 0.44384475 1
C C5 1 0.25199005 0.83472677 0.53717619 1
C C6 1 0.73619083 0.81649500 0.05984677 1
C C7 1 1.14270598 0.95751751 0.08244834 1
C C8 1 0.21713148 0.18920692 0.89305786 1
C C9 1 0.03984233 0.68192776 0.82437215 1
C C10 1 0.55863835 0.30916964 0.99154213 1
C C11 1 0.78305372 0.96488263 0.44118497 1
| -154.332733 |
71 | C-177273-2684-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48796000
_cell_length_b 3.51689000
_cell_length_c 5.55959000
_cell_angle_alpha 89.99986000
_cell_angle_beta 116.55936000
_cell_angle_gamma 89.99457000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.51224600
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.12041615 0.21063088 1.07508081 1
C C1 1 0.62045386 0.46112341 0.07511855 1
C C2 1 0.87078959 0.96118370 0.82539953 1
C C3 1 -0.13054759 0.71055750 0.32473769 1
C C4 1 0.37079994 0.71047532 0.82539196 1
C C5 1 0.36939325 0.96123695 0.32472806 1
C C6 1 0.61997736 0.21040128 0.57503460 1
C C7 1 1.11998054 0.46130706 0.57506240 1
| -154.548868 |
9,830 | C-130532-5775-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47318000
_cell_length_b 4.23401000
_cell_length_c 5.45984000
_cell_angle_alpha 90.04177000
_cell_angle_beta 89.93312000
_cell_angle_gamma 89.96869000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.17248179
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.83618215 0.16146509 0.96396865 1
C C1 1 -0.16304077 0.83038663 0.06992359 1
C C2 1 0.83844090 0.83040150 0.58987369 1
C C3 1 0.83739617 0.16188320 0.69629607 1
C C4 1 0.33698498 0.65863800 0.98362128 1
C C5 1 0.33581324 0.31907469 1.06822003 1
C C6 1 0.33637310 0.18312756 0.33015139 1
C C7 1 0.83697543 0.96210391 0.32990106 1
C C8 1 0.33827993 0.65891660 0.67733280 1
C C9 1 0.33743937 0.31935793 0.59226364 1
| -154.349457 |
79 | C-13895-3001-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48965000
_cell_length_b 3.57933000
_cell_length_c 4.36569000
_cell_angle_alpha 84.32176000
_cell_angle_beta 73.44507000
_cell_angle_gamma 69.66527000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.96715414
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.86594296 0.15466800 0.44854096 1
C C1 1 -0.02989501 0.52557467 0.86684744 1
C C2 1 0.78285868 0.52525021 0.24188095 1
C C3 1 0.26010449 0.15467511 0.66017867 1
C C4 1 0.15230913 0.78539035 0.24199085 1
C C5 1 0.34082146 0.78544466 0.86689252 1
| -154.189008 |
2,700 | C-172963-753-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46136000
_cell_length_b 3.39154000
_cell_length_c 6.07310000
_cell_angle_alpha 119.43399000
_cell_angle_beta 78.31347000
_cell_angle_gamma 111.22091000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.14020891
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.93030350 0.32318790 0.08815571 1
C C1 1 0.51235867 0.80868146 0.41078407 1
C C2 1 -0.04043071 1.11281851 0.81286029 1
C C3 1 0.10824959 0.87342504 0.28436988 1
C C4 1 0.47400123 0.01561550 0.68612689 1
C C5 1 0.33516632 0.25903189 0.21465956 1
| -154.161122 |
3,602 | C-13937-9715-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38682000
_cell_length_b 5.50384000
_cell_length_c 5.81545000
_cell_angle_alpha 94.34156000
_cell_angle_beta 110.68745000
_cell_angle_gamma 122.79928000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 103.85234421
_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 0.64264049 0.48297165 0.94153422 1
C C1 1 0.13449318 -0.00770271 0.95907460 1
C C2 1 0.00811583 0.41302327 0.50410213 1
C C3 1 0.81697333 0.94696483 0.23258866 1
C C4 1 0.40479939 0.16077665 0.85736122 1
C C5 1 0.49462915 0.90107629 0.50691158 1
C C6 1 1.08687703 0.12662492 0.13807605 1
C C7 1 0.76915242 0.09062558 0.41939079 1
C C8 1 0.27651471 0.58109661 0.40127615 1
C C9 1 0.32257211 0.44654365 0.22157065 1
C C10 1 0.91799624 0.67273883 0.85454301 1
C C11 1 0.05789563 0.63611509 0.68076329 1
C C12 1 0.35702945 0.93785135 0.68200968 1
C C13 1 0.59280706 0.62596449 0.12719787 1
| -154.297061 |
3,760 | C-142751-9264-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48191000
_cell_length_b 4.74737000
_cell_length_c 11.22024000
_cell_angle_alpha 91.01052000
_cell_angle_beta 70.59087000
_cell_angle_gamma 58.46329000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 103.21586709
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.02084899 0.23520322 0.57164596 1
C C1 1 0.01362454 0.81323411 0.18974808 1
C C2 1 0.09005633 0.92708470 0.06328522 1
C C3 1 1.19200040 -0.16073453 0.38827908 1
C C4 1 0.47550225 0.17157637 0.64399764 1
C C5 1 0.62353169 0.63553989 0.57010600 1
C C6 1 0.38550822 0.83258948 0.26223112 1
C C7 1 0.54833422 0.86938258 0.46400589 1
C C8 1 0.53299053 0.88855436 0.79423538 1
C C9 1 1.01987335 0.80245715 0.86018125 1
C C10 1 0.39207201 0.43148193 0.85919589 1
C C11 1 0.15913756 0.26296284 0.79358703 1
C C12 1 0.58580896 0.02164144 1.00311158 1
C C13 1 0.46122498 0.56037273 0.05972940 1
C C14 1 0.21884934 0.39086517 0.00100744 1
C C15 1 -0.14103688 0.79020826 0.64343093 1
| -154.215294 |
997 | C-130530-3416-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44170000
_cell_length_b 4.53603000
_cell_length_c 5.41632000
_cell_angle_alpha 76.94697000
_cell_angle_beta 89.99036000
_cell_angle_gamma 89.98966000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.43909240
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.15285072 0.22241014 0.68622891 1
C C1 1 0.65251446 0.75862805 0.29711083 1
C C2 1 0.65231780 0.24933352 0.27035291 1
C C3 1 0.65276406 0.55307693 0.13228322 1
C C4 1 0.65317263 0.75525710 0.56513886 1
C C5 1 0.15297482 0.65724716 0.96006857 1
C C6 1 0.15231221 1.01467724 0.94767401 1
C C7 1 0.65197054 0.03896509 0.11220747 1
C C8 1 0.65302500 1.12763120 0.54980673 1
C C9 1 0.15314396 0.58691089 0.69961619 1
| -154.075278 |
4,649 | C-28248-2845-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48716000
_cell_length_b 4.30634000
_cell_length_c 4.30597000
_cell_angle_alpha 99.60669000
_cell_angle_beta 106.76840000
_cell_angle_gamma 125.26902000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.60818130
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.54672285 0.36369575 0.28257767 1
C C1 1 -0.37000004 0.28042914 0.61583275 1
C C2 1 0.96344996 -0.05291639 -0.05085766 1
C C3 1 0.29672094 0.61376361 0.28248066 1
C C4 1 0.87999383 0.03037574 0.61591599 1
C C5 1 0.21344383 0.69703022 0.94922558 1
| -154.550365 |
6,585 | C-142773-2815-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30821000
_cell_length_b 4.48913000
_cell_length_c 4.81894000
_cell_angle_alpha 60.00727000
_cell_angle_beta 91.35701000
_cell_angle_gamma 108.14671000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.13703307
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.22938676 0.63415460 0.13047281 1
C C1 1 0.07543569 0.76471946 0.83677452 1
C C2 1 0.10170878 0.26889681 0.35909081 1
C C3 1 0.53954809 -0.04826237 0.12547278 1
C C4 1 0.79089998 0.95070495 0.36466499 1
C C5 1 0.78454915 0.63597403 0.67705035 1
C C6 1 0.54800915 0.26722711 0.81315696 1
C C7 1 0.26339230 0.13940541 0.65000729 1
| -154.187856 |
2,435 | C-113058-1288-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43881000
_cell_length_b 5.50842000
_cell_length_c 8.40935000
_cell_angle_alpha 89.95734000
_cell_angle_beta 106.87237000
_cell_angle_gamma 90.00195000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 108.10809664
_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 0.46772774 0.21429136 0.95867160 1
C C1 1 0.18460160 -0.07363559 0.67400866 1
C C2 1 0.90714053 0.72216425 -0.10175349 1
C C3 1 -0.24512977 0.04821928 0.24124287 1
C C4 1 0.48038803 0.19551628 0.47277607 1
C C5 1 0.90631678 0.13205214 0.89752795 1
C C6 1 0.75486282 0.80403827 0.24135000 1
C C7 1 0.05478381 0.72450196 0.54757938 1
C C8 1 0.46866503 0.64020194 0.95958575 1
C C9 1 0.79017522 0.92681695 0.77965770 1
C C10 1 0.19467967 0.42627796 0.18127608 1
C C11 1 0.05469404 0.12778834 0.54715662 1
C C12 1 0.29193826 0.18997789 0.27886040 1
C C13 1 0.58353577 0.42663384 1.07151474 1
C C14 1 0.48050241 0.65677951 0.47319768 1
C C15 1 0.29208365 0.66224543 0.27917979 1
| -154.159576 |
4,896 | C-172930-9950-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82455000
_cell_length_b 4.24686000
_cell_length_c 3.67760000
_cell_angle_alpha 85.66176000
_cell_angle_beta 68.25384000
_cell_angle_gamma 86.51320000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.74435158
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.22914255 0.72028172 1.10132345 1
C C1 1 0.72237097 0.72477955 0.57727923 1
C C2 1 0.69968151 0.07591568 0.50524999 1
C C3 1 0.47777217 0.56636548 0.85227648 1
C C4 1 0.50099985 0.21602150 0.88696034 1
C C5 1 0.20482402 1.07057492 0.06879812 1
C C6 1 0.00610599 0.21040597 0.45058187 1
C C7 1 0.70982637 0.14546056 0.10062826 1
C C8 1 0.98436054 0.56183533 0.37584467 1
C C9 1 -0.00404458 0.14172319 0.85492809 1
| -154.135604 |
4,403 | C-148254-5891-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47386000
_cell_length_b 4.80332000
_cell_length_c 4.28103000
_cell_angle_alpha 116.47582000
_cell_angle_beta 89.99614000
_cell_angle_gamma 104.93613000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.60718277
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.13292366 0.99253061 0.81781626 1
C C1 1 0.56979569 -0.13339567 0.58834875 1
C C2 1 0.81987738 0.36661311 0.50496792 1
C C3 1 1.06986293 0.86661427 0.08833481 1
C C4 1 0.88294492 0.49253776 0.90118699 1
C C5 1 0.63299090 -0.00745945 0.31780232 1
C C6 1 0.31984167 0.36660712 1.00496408 1
C C7 1 0.38290921 0.49253177 0.40118315 1
| -154.522394 |
6,278 | C-172947-5402-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45992000
_cell_length_b 4.15773000
_cell_length_c 6.43800000
_cell_angle_alpha 58.86129000
_cell_angle_beta 89.02965000
_cell_angle_gamma 87.70754000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.31297350
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33946169 0.29749369 0.65057932 1
C C1 1 0.40683613 0.58693223 0.71761455 1
C C2 1 0.70022014 0.71705554 0.23195993 1
C C3 1 0.85018134 0.71550502 0.99298976 1
C C4 1 0.20803732 0.47975222 0.36924497 1
C C5 1 0.40611759 0.49213223 0.98396606 1
C C6 1 0.91991566 0.83343196 0.61540512 1
C C7 1 0.55257711 0.10192055 0.21925866 1
C C8 1 -0.14251623 1.05510112 0.73992909 1
C C9 1 0.05106785 0.11724623 0.35449946 1
| -154.113933 |
2,619 | C-28252-6084-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46183000
_cell_length_b 4.92128000
_cell_length_c 6.93154000
_cell_angle_alpha 95.30316000
_cell_angle_beta 79.73054000
_cell_angle_gamma 90.03205000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 82.26819371
_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 0.46613486 -0.06325708 0.26639930 1
C C1 1 1.03308396 0.51974795 0.13414981 1
C C2 1 0.77883309 0.51563749 0.64473992 1
C C3 1 0.12143960 0.00915586 0.95733350 1
C C4 1 0.68981098 0.35481167 0.82430466 1
C C5 1 0.23060016 0.94400591 0.73587523 1
C C6 1 0.12660229 0.33097689 0.94903964 1
C C7 1 0.41370286 0.22214911 0.37300570 1
C C8 1 0.29319205 0.68001296 0.61455977 1
C C9 1 0.03398900 0.85777506 0.13315140 1
C C10 1 0.46925835 0.47401729 0.25891090 1
C C11 1 0.39656181 0.72055990 0.40183289 1
C C12 1 0.85009333 0.25237466 0.50201926 1
C C13 1 0.75849875 1.09682233 0.68336962 1
| -154.145176 |
3,449 | C-107738-4561-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23276000
_cell_length_b 4.83755000
_cell_length_c 5.23304000
_cell_angle_alpha 72.52338000
_cell_angle_beta 92.32594000
_cell_angle_gamma 62.76450000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 88.85050868
_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 0.46124051 0.97452055 0.77073327 1
C C1 1 0.86329453 0.36547179 0.56540278 1
C C2 1 0.55966823 0.21385569 0.10609362 1
C C3 1 0.91363215 -0.04880938 0.19912974 1
C C4 1 0.20342309 0.86576470 0.40559289 1
C C5 1 0.38807895 0.47545756 0.19887551 1
C C6 1 0.34658454 0.21280663 0.89455252 1
C C7 1 0.17156290 0.05728856 0.56567344 1
C C8 1 0.81513671 0.71270858 0.86291109 1
C C9 1 0.98481040 0.45036350 0.77057720 1
C C10 1 0.51161705 0.55794397 0.40502659 1
C C11 1 0.02669164 0.71329957 0.07534705 1
| -154.289938 |
2,686 | C-107730-3141-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48860000
_cell_length_b 4.34530000
_cell_length_c 4.67567000
_cell_angle_alpha 76.58193000
_cell_angle_beta 87.63851000
_cell_angle_gamma 78.59787000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.95457285
_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 0.40492846 0.57380190 0.62769953 1
C C1 1 0.73332047 -0.07212230 0.97643368 1
C C2 1 0.19783109 0.45128359 0.50423651 1
C C3 1 0.40541475 0.93227930 0.97789797 1
C C4 1 0.68073543 0.46938691 0.51817143 1
C C5 1 0.26805015 0.76608487 0.81500687 1
C C6 1 0.92189142 0.56013424 0.60938775 1
C C7 1 0.86577822 0.10384603 0.14957527 1
C C8 1 0.65115674 0.26942258 0.31649839 1
C C9 1 0.19339298 0.09999221 0.14841012 1
C C10 1 0.94885511 0.76171229 0.81004527 1
C C11 1 0.33270408 0.26387828 0.31250432 1
| -154.205317 |
363 | C-79901-998-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46105000
_cell_length_b 5.44209000
_cell_length_c 8.24413000
_cell_angle_alpha 89.72149000
_cell_angle_beta 98.61931000
_cell_angle_gamma 89.98480000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 109.16735204
_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 0.69430775 0.03101368 0.26388216 1
C C1 1 0.83523985 0.64360411 0.55162161 1
C C2 1 0.29952107 0.58783696 0.47922701 1
C C3 1 0.32600327 1.08102931 0.53238303 1
C C4 1 0.59253323 0.45805096 0.06301817 1
C C5 1 0.05279344 0.78880764 0.98460052 1
C C6 1 0.41052483 0.96451668 0.70595664 1
C C7 1 0.78505857 1.08856934 0.44733316 1
C C8 1 0.21136146 0.60346837 0.29792957 1
C C9 1 -0.02184492 0.59920740 0.84083425 1
C C10 1 0.14660964 0.12478484 0.17218127 1
C C11 1 0.68767430 0.75247060 0.24828753 1
C C12 1 0.59817971 0.72024856 0.07218624 1
C C13 1 0.14019977 0.39270921 0.15900024 1
C C14 1 1.04266438 0.05827008 0.96738689 1
C C15 1 0.90906411 0.78835261 0.70308771 1
C C16 1 0.49590987 0.43410284 0.87538207 1
C C17 1 0.49233077 0.14112802 0.86840673 1
| -154.125374 |
7,711 | C-13904-4247-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51129000
_cell_length_b 4.11317000
_cell_length_c 4.19078000
_cell_angle_alpha 119.38161000
_cell_angle_beta 107.59565000
_cell_angle_gamma 90.07125000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.36755313
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.32878707 0.19071631 0.56933861 1
C C1 1 0.94342318 0.80310723 0.79344923 1
C C2 1 0.13658429 0.51633228 1.18149733 1
C C3 1 0.32926699 0.56017104 0.56966656 1
C C4 1 0.94304179 0.17194035 0.79334296 1
C C5 1 0.13560948 0.84647539 0.18123821 1
| -154.231441 |
2,259 | C-101135-8572-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46709000
_cell_length_b 7.92978000
_cell_length_c 7.77035000
_cell_angle_alpha 125.60182000
_cell_angle_beta 99.34528000
_cell_angle_gamma 109.29140000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 103.45148784
_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 0.91838518 0.68649686 -0.04769028 1
C C1 1 -0.05491117 0.20232637 0.03156142 1
C C2 1 0.89942872 0.30741540 0.75907848 1
C C3 1 0.00776317 0.58899166 0.28271876 1
C C4 1 0.38296458 0.77638331 0.55669401 1
C C5 1 0.69241204 0.96096900 0.96522220 1
C C6 1 0.54745482 0.66468326 0.22044879 1
C C7 1 0.69881054 0.59335226 0.69345926 1
C C8 1 0.29096798 0.31585263 0.47532400 1
C C9 1 0.22662006 0.20818643 0.58299682 1
C C10 1 0.65933116 0.33101803 0.18573810 1
C C11 1 0.63789295 0.23887284 0.32432091 1
C C12 1 0.94841997 0.94095265 0.43544668 1
C C13 1 0.67947731 0.17307317 0.82923818 1
C C14 1 0.34079676 0.71820372 0.70638715 1
C C15 1 0.33008404 0.58807918 -0.02322903 1
C C16 1 0.10528314 0.93164629 0.61834519 1
C C17 1 0.25067216 0.96172324 1.08060277 1
| -154.093142 |
5,547 | C-145323-1843-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99303000
_cell_length_b 4.82965000
_cell_length_c 6.35940000
_cell_angle_alpha 95.42825000
_cell_angle_beta 104.07203000
_cell_angle_gamma 92.96868000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 118.07105557
_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 0.38303292 0.91698678 0.16127477 1
C C1 1 0.31232030 0.53051121 0.62588885 1
C C2 1 0.93580307 0.13184692 -0.06356427 1
C C3 1 0.63560720 0.18522851 0.78583579 1
C C4 1 0.42465237 0.42777826 0.18326156 1
C C5 1 0.62326550 0.48237424 0.77744181 1
C C6 1 0.14676844 0.26167422 0.54428987 1
C C7 1 0.55781025 0.18029190 0.24980664 1
C C8 1 0.18066194 0.77962592 0.56118441 1
C C9 1 0.85613304 0.12577292 0.40123990 1
C C10 1 0.11184476 0.39465412 0.02437515 1
C C11 1 0.34311536 0.05036159 0.64351626 1
C C12 1 0.87048344 0.82766255 0.40903122 1
C C13 1 0.57130523 0.69952904 0.25731177 1
C C14 1 -0.07644943 0.61121145 0.92830759 1
C C15 1 1.07009351 0.88441547 0.00231288 1
| -154.204406 |
9,788 | C-152587-3980-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52332000
_cell_length_b 4.66335000
_cell_length_c 4.97178000
_cell_angle_alpha 83.84529000
_cell_angle_beta 90.23440000
_cell_angle_gamma 90.01101000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.16585165
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.58461536 0.29524598 0.85172903 1
C C1 1 0.58107014 0.76150451 0.09105377 1
C C2 1 0.58077550 0.26939692 0.34650303 1
C C3 1 0.08298261 0.91852848 0.67121377 1
C C4 1 0.58377849 0.97089541 0.83216059 1
C C5 1 0.58020773 0.43707150 1.06922536 1
C C6 1 0.08181642 0.81297376 0.25237574 1
C C7 1 0.58403608 0.46240740 0.57467512 1
C C8 1 0.08385278 0.64227333 0.53353698 1
C C9 1 1.08094519 0.08965701 0.38866791 1
| -154.243392 |
6,399 | C-34609-1384-65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55716000
_cell_length_b 4.38000000
_cell_length_c 7.00475000
_cell_angle_alpha 75.37353000
_cell_angle_beta 109.06404000
_cell_angle_gamma 101.33140000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.18996496
_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 0.86229648 0.69579226 0.68820796 1
C C1 1 0.16764701 0.87461588 0.84969369 1
C C2 1 0.06033767 0.21797886 0.17476983 1
C C3 1 1.13585358 0.21192454 0.72738321 1
C C4 1 -0.04101326 0.85958392 0.18849963 1
C C5 1 0.49804816 0.71959167 0.31311121 1
C C6 1 0.35627417 0.34881679 0.36911287 1
C C7 1 0.72638081 0.36958614 0.78488165 1
C C8 1 0.75968241 0.85541812 0.49798822 1
C C9 1 0.82653569 0.41555377 0.00204628 1
C C10 1 0.77293735 0.76374733 0.98169965 1
C C11 1 0.91296702 0.20555722 0.49093612 1
| -154.081589 |
9,507 | C-40124-9886-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18266000
_cell_length_b 3.28590000
_cell_length_c 4.81928000
_cell_angle_alpha 102.95474000
_cell_angle_beta 101.89244000
_cell_angle_gamma 111.20659000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.44322873
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.77140726 0.56258545 0.50991061 1
C C1 1 0.82951941 0.62077170 0.00896114 1
C C2 1 0.17477336 0.96866250 0.70341294 1
C C3 1 0.21197411 0.00329136 0.00946601 1
C C4 1 0.61603437 0.40869870 0.20286819 1
C C5 1 0.55840399 0.34990089 0.70381270 1
| -154.13227 |
7,563 | C-72748-2386-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48213000
_cell_length_b 4.22078000
_cell_length_c 3.68846000
_cell_angle_alpha 104.93070000
_cell_angle_beta 70.33001000
_cell_angle_gamma 89.92293000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99374749
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.69869926 0.65309219 0.69276448 1
C C1 1 0.89582197 0.72948905 0.29616265 1
C C2 1 0.21965357 0.43146368 0.65225572 1
C C3 1 1.02324577 0.35538550 0.04940910 1
C C4 1 0.47434476 0.85981498 1.13893137 1
C C5 1 0.44502247 0.22476131 0.20600818 1
| -154.313139 |
9,700 | C-126179-5885-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42521000
_cell_length_b 4.20950000
_cell_length_c 4.86358000
_cell_angle_alpha 90.71714000
_cell_angle_beta 120.06628000
_cell_angle_gamma 90.08883000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.96594404
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.42134224 1.08286269 0.34149577 1
C C1 1 0.47790671 0.73519613 0.39908522 1
C C2 1 -0.17304395 0.58572170 0.24920066 1
C C3 1 0.89000426 0.23780507 0.31042616 1
C C4 1 0.82445075 0.67588033 0.74647120 1
C C5 1 0.48009019 0.64594207 0.90146878 1
| -154.299531 |
7,643 | C-126179-5885-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48364000
_cell_length_b 5.94362000
_cell_length_c 4.11650000
_cell_angle_alpha 69.75922000
_cell_angle_beta 89.98103000
_cell_angle_gamma 89.99119000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.01445414
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.80571983 1.02177024 0.62906602 1
C C1 1 0.30547798 0.41046414 0.43609830 1
C C2 1 0.30569248 0.88872908 1.19730978 1
C C3 1 0.30554752 0.41025716 0.80654548 1
C C4 1 0.80558001 0.27734022 0.37443944 1
C C5 1 0.30489553 0.64995774 0.83488939 1
C C6 1 0.80580638 0.02162411 0.00252864 1
C C7 1 0.30493426 0.64916849 1.16863794 1
C C8 1 0.30574614 0.88863223 0.56751302 1
C C9 1 0.80563347 0.27735259 1.00137199 1
| -154.345131 |
9,846 | C-96672-9795-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53784000
_cell_length_b 3.63651000
_cell_length_c 4.42183000
_cell_angle_alpha 87.40330000
_cell_angle_beta 106.40446000
_cell_angle_gamma 124.60582000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.43795985
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33762415 0.25667514 0.00278260 1
C C1 1 1.14838140 0.47136702 0.81224434 1
C C2 1 -0.15888628 0.81882719 0.50325535 1
C C3 1 0.65294594 0.41631149 0.31315903 1
C C4 1 1.14980429 0.85436739 0.81268001 1
C C5 1 0.84204899 0.20158297 0.50386448 1
| -154.131051 |
8,810 | C-13657-9600-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68625000
_cell_length_b 4.69375000
_cell_length_c 4.50814000
_cell_angle_alpha 74.33273000
_cell_angle_beta 91.10447000
_cell_angle_gamma 111.61209000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.54272308
_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 0.03818365 0.73222257 0.82062249 1
C C1 1 0.42852554 0.44680161 0.74633207 1
C C2 1 0.39411291 0.89365946 0.30248966 1
C C3 1 0.48586919 0.44000689 0.25469316 1
C C4 1 0.42269730 0.89069460 -0.05123711 1
C C5 1 0.63743559 0.21160703 0.74254917 1
C C6 1 0.04480161 0.23334429 1.25199904 1
C C7 1 0.63096676 0.65455891 -0.05441493 1
C C8 1 1.02145547 0.36921684 0.87106704 1
C C9 1 0.01529434 0.86791884 0.44076198 1
C C10 1 0.57398043 0.66163646 0.43783654 1
C C11 1 0.66660441 0.20861800 0.39048108 1
| -154.116376 |
9,914 | C-145355-492-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44838000
_cell_length_b 6.27949000
_cell_length_c 6.32680000
_cell_angle_alpha 124.29754000
_cell_angle_beta 101.17848000
_cell_angle_gamma 89.91572000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 78.13382008
_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 0.87869668 0.72923479 0.61280159 1
C C1 1 0.70285333 0.14421127 0.24613802 1
C C2 1 0.83122602 0.25163084 0.50533812 1
C C3 1 0.20236299 0.68591459 0.25899538 1
C C4 1 0.41201845 0.32746412 0.66678541 1
C C5 1 0.03363928 0.16828217 0.90766802 1
C C6 1 1.12202298 0.06887224 1.08449537 1
C C7 1 0.31789751 0.70687527 0.49336815 1
C C8 1 0.01124138 0.76080806 -0.13321902 1
C C9 1 1.50239559 0.22728538 0.84249889 1
C C10 1 0.52130229 0.63537467 0.88698258 1
C C11 1 0.64203199 0.66444350 0.13983589 1
| -154.218298 |
9,490 | C-56518-9542-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87711000
_cell_length_b 4.87849000
_cell_length_c 3.72065000
_cell_angle_alpha 99.59822000
_cell_angle_beta 99.38299000
_cell_angle_gamma 121.54510000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.01179904
_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 0.01821987 0.50116517 0.66884545 1
C C1 1 0.35861406 0.16027609 0.67020774 1
C C2 1 0.94306152 0.90732349 0.02264059 1
C C3 1 0.30554874 0.13924265 0.24975569 1
C C4 1 0.81575819 0.64219337 0.22412640 1
C C5 1 0.76486013 0.08575532 0.02118254 1
C C6 1 0.66430532 0.14772482 0.65504910 1
C C7 1 -0.00405057 0.44812654 0.24790626 1
C C8 1 0.26356861 0.58529721 0.05629833 1
C C9 1 0.49930735 -0.04133242 0.22276267 1
C C10 1 1.00576547 0.80697119 0.65645307 1
C C11 1 0.44249871 0.40606627 0.05786926 1
| -154.108144 |
8,220 | C-106859-2905-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45720000
_cell_length_b 3.66319000
_cell_length_c 6.47702000
_cell_angle_alpha 107.44285000
_cell_angle_beta 79.06309000
_cell_angle_gamma 109.59849000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.13912755
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.32084137 1.14673017 0.35055527 1
C C1 1 0.94465735 0.30573163 0.26333671 1
C C2 1 0.04254860 0.26348667 0.02625173 1
C C3 1 1.09780382 0.74893823 0.40067242 1
C C4 1 0.69345408 0.22499815 0.68503324 1
C C5 1 0.31534190 0.38481621 0.59886798 1
C C6 1 0.54121730 0.78223912 0.54691849 1
C C7 1 0.59345369 0.25924643 0.92105847 1
| -154.285255 |
4,448 | C-56477-948-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43200000
_cell_length_b 4.86260000
_cell_length_c 5.64159000
_cell_angle_alpha 89.81506000
_cell_angle_beta 90.70720000
_cell_angle_gamma 120.19923000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.65715636
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.54506125 0.14655515 0.75956716 1
C C1 1 0.60876536 0.65211800 0.25924660 1
C C2 1 0.27490727 0.81908779 0.25929140 1
C C3 1 0.60876440 0.15211271 0.25938918 1
C C4 1 -0.12101288 -0.02044418 0.75965052 1
C C5 1 0.54506655 0.64655873 0.75952283 1
C C6 1 1.27491948 0.31909188 0.25940314 1
C C7 1 -0.12100542 0.47956542 0.75962727 1
| -154.466044 |
8,593 | C-130536-5861-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50980000
_cell_length_b 4.53873000
_cell_length_c 7.66744000
_cell_angle_alpha 88.19733000
_cell_angle_beta 75.51140000
_cell_angle_gamma 70.60499000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 79.63799710
_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 0.23498883 1.03577141 0.44168754 1
C C1 1 0.53053728 0.47835739 0.30824170 1
C C2 1 0.97944914 0.39137149 0.41378001 1
C C3 1 0.95807442 0.91354175 0.15969473 1
C C4 1 0.91154779 0.69926404 0.66604548 1
C C5 1 0.70988162 0.80235446 0.87258531 1
C C6 1 0.53108307 1.14903055 0.86224718 1
C C7 1 0.58628944 0.51705094 0.61303040 1
C C8 1 0.32609409 0.35979346 0.02345655 1
C C9 1 0.71855814 0.98559711 0.55908181 1
C C10 1 0.42722314 0.83173885 0.26743885 1
C C11 1 0.77948730 0.27681108 0.13136663 1
C C12 1 0.18681416 0.71023575 0.97861300 1
C C13 1 0.56982388 0.23201812 0.69654602 1
| -154.211591 |
8,320 | C-152607-7999-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63489000
_cell_length_b 3.16913000
_cell_length_c 4.83149000
_cell_angle_alpha 118.64434000
_cell_angle_beta 67.74827000
_cell_angle_gamma 113.72587000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.50407591
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.09788628 1.24851835 0.46032431 1
C C1 1 0.75185637 0.24442645 0.15015956 1
C C2 1 0.71480604 0.24817658 0.46126023 1
C C3 1 0.36857723 0.24387513 0.15108014 1
C C4 1 0.31212863 0.24573094 0.64957675 1
C C5 1 0.15447445 0.24689495 0.96187692 1
| -154.120337 |
8,528 | C-130522-136-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64688000
_cell_length_b 3.14099000
_cell_length_c 4.81757000
_cell_angle_alpha 118.53415000
_cell_angle_beta 112.27917000
_cell_angle_gamma 89.13912000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.91593221
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.63560538 0.45710087 0.07733139 1
C C1 1 0.57541984 0.45487437 0.57686074 1
C C2 1 1.01569106 0.45686281 0.07729899 1
C C3 1 -0.01736648 0.45955676 0.77164939 1
C C4 1 0.36271920 0.45931870 0.77161699 1
C C5 1 0.42290474 0.46154520 0.27208764 1
| -154.141509 |
8,407 | C-80176-5093-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36895000
_cell_length_b 3.29052000
_cell_length_c 9.45436000
_cell_angle_alpha 101.73154000
_cell_angle_beta 69.78187000
_cell_angle_gamma 93.87618000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 96.29457267
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.06740653 0.18708631 0.27087844 1
C C1 1 0.54958115 0.18750580 0.52301839 1
C C2 1 0.42774134 0.86263307 0.19470284 1
C C3 1 0.06561452 0.44149240 0.77603757 1
C C4 1 0.61184007 0.78273561 1.01407275 1
C C5 1 0.74531997 0.82613363 0.26567487 1
C C6 1 0.42588476 1.01499330 0.92594029 1
C C7 1 0.41633369 0.12728177 0.68610791 1
C C8 1 0.91909719 0.42902827 0.43903089 1
C C9 1 0.60882171 -0.23500354 0.42970340 1
C C10 1 0.27602257 0.43434590 0.01019111 1
C C11 1 0.23855326 0.52176036 0.51326839 1
C C12 1 1.06541072 0.66705952 -0.06868460 1
C C13 1 0.10087455 0.51421487 0.18249175 1
C C14 1 0.08984747 0.76146803 0.68140483 1
C C15 1 0.72192399 0.08189619 0.76536238 1
| -154.141696 |
1,786 | C-72712-3931-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46604000
_cell_length_b 4.16867000
_cell_length_c 8.22166000
_cell_angle_alpha 87.46696000
_cell_angle_beta 81.12267000
_cell_angle_gamma 90.05940000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 83.42284718
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.88677431 0.34201788 0.27120919 1
C C1 1 0.63162826 0.58771407 0.93529625 1
C C2 1 0.38600758 0.84219147 0.27273024 1
C C3 1 0.88661732 0.67685735 0.27151206 1
C C4 1 -0.19563401 0.47813752 0.60372786 1
C C5 1 0.38570161 0.17632199 0.27339856 1
C C6 1 1.13316306 1.08767609 -0.06847126 1
C C7 1 0.30242458 0.47784436 0.60612267 1
C C8 1 0.63327038 0.92252508 -0.06869755 1
C C9 1 0.13141421 0.42207468 0.93606649 1
| -154.166236 |
4,858 | C-141026-3786-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17108000
_cell_length_b 3.28777000
_cell_length_c 4.82483000
_cell_angle_alpha 100.21765000
_cell_angle_beta 104.85616000
_cell_angle_gamma 111.05348000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.30311097
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.03545655 0.64129622 0.01673344 1
C C1 1 0.09265359 0.69903074 0.51520942 1
C C2 1 0.65175119 0.25896921 0.01623236 1
C C3 1 0.68933735 0.29192387 0.32082194 1
C C4 1 0.24812844 0.85212402 0.82184590 1
C C5 1 0.30461079 -0.08977476 0.32018584 1
| -154.134574 |
6,242 | C-13673-3188-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29434000
_cell_length_b 4.19256000
_cell_length_c 5.84934000
_cell_angle_alpha 90.36720000
_cell_angle_beta 134.43843000
_cell_angle_gamma 89.67526000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.68265449
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.92205564 0.60493233 0.81429095 1
C C1 1 0.42413466 0.10492432 1.06247800 1
C C2 1 0.42291352 0.77209143 0.56376169 1
C C3 1 -0.07790658 0.27211463 0.81429906 1
C C4 1 0.42414343 0.77204875 0.06247656 1
C C5 1 0.92462849 0.60489259 0.31233981 1
C C6 1 -0.07536784 0.27202938 0.31232512 1
C C7 1 0.42287409 0.10489888 0.56376051 1
| -154.401879 |
7,664 | C-192668-6726-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45062000
_cell_length_b 6.96270000
_cell_length_c 8.91781000
_cell_angle_alpha 62.07490000
_cell_angle_beta 89.97116000
_cell_angle_gamma 79.87687000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 131.76635216
_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 0.29235620 0.03891087 0.83418251 1
C C1 1 0.52638216 0.56655695 0.92496767 1
C C2 1 0.63587322 0.34547982 -0.01007793 1
C C3 1 0.64634042 0.31417770 0.30531621 1
C C4 1 0.96855284 0.68053991 0.93035678 1
C C5 1 0.30377777 0.00891496 0.01395659 1
C C6 1 0.51318669 0.60758372 0.50648087 1
C C7 1 0.21429097 0.17958776 0.34967363 1
C C8 1 0.97790506 0.65359080 0.13295201 1
C C9 1 0.28918117 0.02955636 0.53966090 1
C C10 1 0.17799936 0.27862041 0.70635895 1
C C11 1 0.96052653 0.70810278 0.43587169 1
C C12 1 0.20351171 0.21135423 0.04517081 1
C C13 1 0.28244780 0.05690285 0.24523900 1
C C14 1 0.86670934 0.88357432 0.11033125 1
C C15 1 0.84740292 0.92745806 0.80742331 1
C C16 1 0.62278153 0.38655589 0.64691396 1
C C17 1 0.53823620 0.53264905 0.21199985 1
C C18 1 0.85440900 0.91547994 0.27306233 1
C C19 1 0.81443711 0.98209042 0.62431789 1
| -154.272021 |
6,360 | C-106831-9469-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47283000
_cell_length_b 4.08886000
_cell_length_c 5.44189000
_cell_angle_alpha 115.11501000
_cell_angle_beta 90.08443000
_cell_angle_gamma 90.03841000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.82111941
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.05693094 0.63236099 0.37943405 1
C C1 1 0.94291876 0.13092127 0.87803878 1
C C2 1 0.44287389 0.04937544 0.24390678 1
C C3 1 0.44309690 0.47714288 0.43175914 1
C C4 1 0.94297548 0.39437729 0.79708966 1
C C5 1 0.44290622 0.54939373 0.74477871 1
C C6 1 -0.05726889 0.89424947 0.29678512 1
C C7 1 0.44297196 0.97712404 0.93172726 1
| -154.179154 |
3,098 | C-40093-9787-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18499000
_cell_length_b 4.81651000
_cell_length_c 3.29165000
_cell_angle_alpha 73.04201000
_cell_angle_beta 68.73227000
_cell_angle_gamma 97.65459000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.36255967
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.48122823 0.27330823 0.52010989 1
C C1 1 0.86462297 0.27371399 0.13780709 1
C C2 1 1.07709311 0.07940639 0.92511750 1
C C3 1 0.12880661 0.57805055 -0.13400146 1
C C4 1 0.51266349 0.57861641 0.48369242 1
C C5 1 0.91708039 0.77257523 0.07884457 1
| -154.128006 |
7,675 | C-72708-4973-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88699000
_cell_length_b 3.40732000
_cell_length_c 4.98730000
_cell_angle_alpha 64.32791000
_cell_angle_beta 96.48441000
_cell_angle_gamma 108.84764000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.31232928
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.85100173 0.15930775 0.04916520 1
C C1 1 0.27116793 0.49488283 0.63034595 1
C C2 1 0.66579041 0.80527061 0.63747605 1
C C3 1 0.99294471 0.62465147 0.77235195 1
C C4 1 0.43706440 0.40459666 0.19143609 1
C C5 1 0.76577864 0.22451983 0.32649442 1
C C6 1 0.17643596 0.01426850 0.12329034 1
C C7 1 0.57924436 0.86893483 0.91554569 1
C C8 1 0.16069799 0.53435431 0.33418060 1
C C9 1 0.25443618 1.01511992 0.84120432 1
| -154.194078 |
6,329 | C-145300-1207-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49930000
_cell_length_b 4.26141000
_cell_length_c 5.14531000
_cell_angle_alpha 118.89639000
_cell_angle_beta 90.02227000
_cell_angle_gamma 89.99568000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.97741857
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.03981669 0.82940379 0.34981794 1
C C1 1 0.96002580 0.81252279 0.03730098 1
C C2 1 0.46018964 0.61923579 0.32424889 1
C C3 1 0.46003089 1.02290826 0.06373290 1
C C4 1 0.96001398 0.40397314 0.85843877 1
C C5 1 0.46013026 0.31735296 0.40411020 1
C C6 1 0.46007399 0.32496079 -0.01595702 1
C C7 1 0.96017063 0.23821107 0.52979754 1
| -154.243143 |
4,836 | C-193934-9379-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48139000
_cell_length_b 3.68719000
_cell_length_c 4.22254000
_cell_angle_alpha 74.93522000
_cell_angle_beta 89.92619000
_cell_angle_gamma 70.37293000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98079447
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.99571176 0.19652916 0.26769972 1
C C1 1 0.77500213 0.64239060 1.06081911 1
C C2 1 0.25473568 0.68337913 0.83910710 1
C C3 1 0.03116258 0.12947921 0.63248706 1
C C4 1 0.45281004 0.28617495 0.76315900 1
C C5 1 0.57405621 1.03945055 0.13718460 1
| -154.311059 |
9,119 | C-73671-1897-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43708000
_cell_length_b 4.68788000
_cell_length_c 5.74092000
_cell_angle_alpha 127.73414000
_cell_angle_beta 115.18179000
_cell_angle_gamma 74.92640000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.94153492
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.96252055 0.84750843 0.10233660 1
C C1 1 -0.10845276 0.83996908 0.52765954 1
C C2 1 0.10050576 0.53320988 0.58158150 1
C C3 1 0.96317019 0.21924495 0.78843396 1
C C4 1 0.22928252 0.33094484 0.11215197 1
C C5 1 0.77805788 0.53327796 0.75884494 1
C C6 1 0.22985900 0.73582376 0.31441781 1
C C7 1 0.89061975 0.22688541 0.22129308 1
| -154.165764 |
4,838 | C-13950-3719-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43138000
_cell_length_b 5.74001000
_cell_length_c 5.81215000
_cell_angle_alpha 109.51131000
_cell_angle_beta 102.32093000
_cell_angle_gamma 101.33107000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.46913634
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.16387595 0.73655381 0.28070921 1
C C1 1 -0.03470899 -0.06372388 0.68072810 1
C C2 1 0.96339450 0.27086274 0.34686548 1
C C3 1 0.56299947 0.67125599 0.14676082 1
C C4 1 1.16533808 0.07106708 0.94679954 1
C C5 1 0.76633125 0.13630954 0.08081217 1
C C6 1 0.36676510 0.53654735 0.88077616 1
C C7 1 0.56373783 0.33609059 0.48071235 1
C C8 1 0.76627042 0.47132348 0.74685433 1
C C9 1 0.36507768 0.87126111 0.54686283 1
| -154.459799 |
990 | C-141029-5572-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08613000
_cell_length_b 2.42919000
_cell_length_c 5.82772000
_cell_angle_alpha 99.15037000
_cell_angle_beta 86.43600000
_cell_angle_gamma 84.46073000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.79806074
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.29506567 0.11418464 0.40455877 1
C C1 1 -0.03826766 0.78085131 0.73789210 1
C C2 1 0.85104959 0.33667096 -0.15039057 1
C C3 1 0.51771626 1.00333763 0.18294276 1
C C4 1 1.18438293 0.67000429 0.51627610 1
C C5 1 0.62839901 0.44751797 0.07122544 1
| -154.446978 |
1,926 | C-76008-2415-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52773000
_cell_length_b 5.84794000
_cell_length_c 5.54728000
_cell_angle_alpha 84.32210000
_cell_angle_beta 76.82233000
_cell_angle_gamma 64.31861000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.95388809
_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 0.62164411 0.81018543 0.03388728 1
C C1 1 0.67973518 0.88797884 0.76310022 1
C C2 1 -0.12179116 0.26320777 0.61651150 1
C C3 1 0.22456212 0.67584468 0.09762310 1
C C4 1 0.37996792 0.18802943 0.76301139 1
C C5 1 0.49804542 0.40274762 1.09691147 1
C C6 1 0.32785494 0.81327146 0.61641485 1
C C7 1 0.66513288 0.53855339 0.49173679 1
C C8 1 0.24141619 0.53885577 0.33857953 1
C C9 1 0.16482929 0.26806476 1.03332968 1
C C10 1 0.19401485 1.03880503 0.43278742 1
C C11 1 0.31475976 0.03931372 0.19029805 1
| -154.156423 |
6,401 | C-13900-9247-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51347000
_cell_length_b 3.51651000
_cell_length_c 4.83657000
_cell_angle_alpha 111.37870000
_cell_angle_beta 111.31154000
_cell_angle_gamma 119.95547000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.52356060
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.93481658 0.73342293 0.88101918 1
C C1 1 0.30444923 0.33429700 0.71422338 1
C C2 1 0.33306634 0.66775499 0.04781165 1
C C3 1 0.97083517 0.30517246 0.38083228 1
C C4 1 -0.09401709 0.70427114 0.54748638 1
C C5 1 0.26798256 0.37080248 0.21426313 1
| -154.407157 |
6,175 | C-148254-5891-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48797000
_cell_length_b 4.30389000
_cell_length_c 4.30440000
_cell_angle_alpha 80.40546000
_cell_angle_beta 89.96961000
_cell_angle_gamma 73.17876000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.44641405
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.08845893 0.62579531 0.13710585 1
C C1 1 0.65013903 0.50097627 0.32431256 1
C C2 1 0.40013080 1.00098633 0.57427094 1
C C3 1 -0.16154930 0.12580536 0.38706422 1
C C4 1 0.33856663 0.12579520 0.88706297 1
C C5 1 0.58829545 0.62581567 0.63710642 1
C C6 1 0.15002310 0.50098643 0.82431381 1
C C7 1 0.90029428 0.00096597 1.07427036 1
| -154.542309 |
8,560 | C-28236-2280-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44040000
_cell_length_b 4.19329000
_cell_length_c 7.46361000
_cell_angle_alpha 92.77738000
_cell_angle_beta 89.98665000
_cell_angle_gamma 90.00941000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 76.28767685
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.02360008 0.94880378 0.19267927 1
C C1 1 0.52371667 0.44577671 0.14649607 1
C C2 1 1.02376884 0.02294100 0.39011908 1
C C3 1 0.02380692 0.46014650 0.68265825 1
C C4 1 -0.47632299 0.10898365 0.47218247 1
C C5 1 0.52366154 0.78958115 0.11938358 1
C C6 1 0.02387055 0.67270770 0.83425004 1
C C7 1 0.52378906 0.33463952 0.61728849 1
C C8 1 0.52379727 0.74181701 0.92042597 1
C C9 1 0.02370247 0.28892938 0.15467689 1
| -154.265511 |
1,323 | C-172939-8068-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48752000
_cell_length_b 6.57948000
_cell_length_c 5.55978000
_cell_angle_alpha 115.00665000
_cell_angle_beta 102.93260000
_cell_angle_gamma 100.91391000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 76.10678094
_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 0.63658016 0.17682007 0.23348257 1
C C1 1 -0.03927447 0.78452099 0.26990524 1
C C2 1 0.10335863 0.49835846 0.84050556 1
C C3 1 0.20893237 0.03455927 0.51969464 1
C C4 1 0.53225768 0.64138036 0.55526802 1
C C5 1 0.49542089 0.46215946 0.66177609 1
C C6 1 0.92553383 0.60622119 0.37721506 1
C C7 1 1.06588726 0.32016979 0.94826284 1
C C8 1 0.38712330 0.92681334 0.98314165 1
C C9 1 -0.21922931 0.89120521 0.80496121 1
C C10 1 1.24366789 0.21227570 0.41201408 1
C C11 1 0.35392709 0.74860893 0.09107339 1
C C12 1 0.67376264 0.35611720 0.12712504 1
C C13 1 0.81526133 0.07020334 0.69793731 1
| -154.547433 |
4,778 | C-126181-8319-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46101000
_cell_length_b 3.35657000
_cell_length_c 4.48581000
_cell_angle_alpha 68.03031000
_cell_angle_beta 84.64005000
_cell_angle_gamma 75.52098000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 33.27294620
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.19177697 0.34155296 0.50455949 1
C C1 1 0.97874925 0.58846634 0.73760014 1
C C2 1 0.39739946 0.86187621 0.73763955 1
C C3 1 0.69173837 0.44664350 0.29389520 1
C C4 1 0.47872167 0.92678668 0.06043808 1
C C5 1 0.89732717 0.20034161 0.06039194 1
| -154.201437 |
6,136 | C-134187-5202-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48524000
_cell_length_b 4.78156000
_cell_length_c 4.67793000
_cell_angle_alpha 87.76579000
_cell_angle_beta 105.38442000
_cell_angle_gamma 121.34492000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.44282444
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.86054166 0.43592670 0.66818907 1
C C1 1 0.19814383 0.61667904 0.98217182 1
C C2 1 0.71268429 0.90360910 0.43885037 1
C C3 1 0.61270081 0.97261328 1.09850168 1
C C4 1 1.13569076 0.20990555 0.67087131 1
C C5 1 0.65089235 0.49790736 0.12656008 1
C C6 1 -0.01218925 0.67795152 0.44057765 1
C C7 1 0.23938584 0.14231906 1.01257582 1
| -154.365624 |
1,336 | C-157689-1881-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51405000
_cell_length_b 4.79306000
_cell_length_c 5.03889000
_cell_angle_alpha 87.33656000
_cell_angle_beta 91.99875000
_cell_angle_gamma 72.15127000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.65661741
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66488137 0.05338060 0.82169880 1
C C1 1 0.97208412 0.51904945 0.85832359 1
C C2 1 0.57059560 0.34170500 0.93970921 1
C C3 1 -0.15568812 0.79684290 0.01425452 1
C C4 1 0.34028537 0.81409873 0.18183853 1
C C5 1 0.25580426 0.09795076 0.32699269 1
C C6 1 0.62920174 0.28060476 0.25300376 1
C C7 1 0.43406287 0.56824685 0.39775491 1
C C8 1 0.87497701 0.63456228 0.56447958 1
C C9 1 0.55272687 0.96395137 0.58689012 1
| -154.156632 |
1,674 | C-148234-7928-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44298000
_cell_length_b 6.30499000
_cell_length_c 4.19982000
_cell_angle_alpha 73.36374000
_cell_angle_beta 89.99072000
_cell_angle_gamma 78.85972000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 60.70919999
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.09441078 0.17739601 0.99040578 1
C C1 1 0.99437868 0.37959579 0.73062300 1
C C2 1 0.64647754 0.07179778 1.10522936 1
C C3 1 0.77212228 0.82226158 0.26137597 1
C C4 1 0.31643149 0.73197528 0.45345076 1
C C5 1 0.79023654 0.78397500 0.93283739 1
C C6 1 0.44258415 0.48392625 0.61400951 1
C C7 1 0.29495685 0.77433432 0.77963103 1
| -154.202786 |
4,575 | C-90804-2418-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45508000
_cell_length_b 4.40100000
_cell_length_c 7.16997000
_cell_angle_alpha 118.17534000
_cell_angle_beta 89.91160000
_cell_angle_gamma 73.98599000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 64.84136420
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.35481354 0.94244637 0.33906531 1
C C1 1 1.07245325 0.50715148 1.00788775 1
C C2 1 0.70246036 1.24995818 0.66906958 1
C C3 1 0.88453858 0.88165245 0.21435105 1
C C4 1 0.75414806 0.14417120 0.13279601 1
C C5 1 0.25867093 1.13737681 0.55293348 1
C C6 1 0.20437150 0.24491603 0.08995105 1
C C7 1 0.60460018 0.44495699 0.88293148 1
| -154.154543 |
6,107 | C-9588-6827-59 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32290000
_cell_length_b 3.91511000
_cell_length_c 3.78588000
_cell_angle_alpha 88.13723000
_cell_angle_beta 95.99219000
_cell_angle_gamma 74.20571000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.03840961
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.21972968 0.45103843 0.60783500 1
C C1 1 0.78980035 0.68932107 0.47435681 1
C C2 1 0.41572660 0.30623011 0.29806469 1
C C3 1 0.46953376 0.70866035 0.76308414 1
C C4 1 1.04140285 0.19662722 0.11637724 1
C C5 1 1.14037779 0.09058590 0.75389452 1
C C6 1 0.65685075 0.52935903 1.12694642 1
C C7 1 0.84230611 1.04087710 0.41981998 1
| -154.084311 |
8,266 | C-134171-9685-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77986000
_cell_length_b 4.88488000
_cell_length_c 4.23726000
_cell_angle_alpha 83.40412000
_cell_angle_beta 90.02343000
_cell_angle_gamma 49.56739000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.86678430
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.35295731 0.14707925 -0.03006465 1
C C1 1 0.45139856 0.27631866 1.20191285 1
C C2 1 0.07710927 0.64990940 0.20282375 1
C C3 1 0.99466672 0.27938250 0.73688323 1
C C4 1 0.62024203 0.65289935 0.73785407 1
C C5 1 0.15734971 0.96515468 0.58966087 1
C C6 1 0.71719134 0.78132894 -0.02785409 1
C C7 1 -0.08542414 -0.03558548 0.35062156 1
| -154.070103 |
4,422 | C-56495-4082-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47358000
_cell_length_b 3.28807000
_cell_length_c 6.92134000
_cell_angle_alpha 70.06180000
_cell_angle_beta 100.28214000
_cell_angle_gamma 67.85697000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.86788326
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.44160218 0.41148945 0.46166098 1
C C1 1 0.44177661 0.09172536 0.14213513 1
C C2 1 0.44177661 0.59172536 0.64213513 1
C C3 1 0.08042410 0.95327600 0.28125040 1
C C4 1 0.08042410 0.45327600 0.78125040 1
C C5 1 0.08034606 0.63359605 -0.03854981 1
C C6 1 0.08034606 1.13359605 0.46145019 1
C C7 1 0.44160218 0.91148945 0.96166098 1
| -154.3313 |
7,324 | C-126165-3752-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43123000
_cell_length_b 4.31977000
_cell_length_c 4.22213000
_cell_angle_alpha 82.71332000
_cell_angle_beta 83.36285000
_cell_angle_gamma 80.53520000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.18162844
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.43141112 0.47081291 0.48000328 1
C C1 1 0.31952007 0.69232456 0.70163532 1
C C2 1 0.98620965 0.35922460 0.36809200 1
C C3 1 0.65294206 0.02564285 0.03493418 1
C C4 1 0.09813205 0.13730592 1.14678839 1
C C5 1 0.76470604 0.80394805 0.81346133 1
| -154.443668 |
2,600 | C-145389-5770-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42525000
_cell_length_b 6.08941000
_cell_length_c 4.16379000
_cell_angle_alpha 109.01195000
_cell_angle_beta 90.06300000
_cell_angle_gamma 101.43815000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.83984638
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.78722928 0.13225047 0.28095824 1
C C1 1 0.10050346 0.76069826 0.13062637 1
C C2 1 0.91042870 0.38277118 0.51850616 1
C C3 1 0.45834586 0.47928554 0.66617997 1
C C4 1 0.55192736 0.66451666 0.98276507 1
C C5 1 0.25213645 0.05453320 0.73883411 1
C C6 1 0.22642032 0.01131295 0.36801070 1
C C7 1 0.76820807 0.08736955 -0.09047832 1
| -154.212466 |
4,341 | C-13681-3389-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43062000
_cell_length_b 3.88604000
_cell_length_c 6.32725000
_cell_angle_alpha 108.50588000
_cell_angle_beta 90.18043000
_cell_angle_gamma 90.26662000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.67233760
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.27324049 0.23058831 0.23297122 1
C C1 1 0.72675808 0.73070041 0.73305963 1
C C2 1 0.22675498 0.98073363 0.48306567 1
C C3 1 0.22676583 0.48091511 -0.01685692 1
C C4 1 1.22690831 0.64503973 0.81558494 1
C C5 1 0.22689034 0.14480011 0.31544779 1
C C6 1 0.72688900 0.89479157 0.56545693 1
C C7 1 0.72689995 0.39491404 0.06548574 1
| -154.461148 |
1,676 | C-90798-810-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30283000
_cell_length_b 3.30376000
_cell_length_c 5.21773000
_cell_angle_alpha 95.23392000
_cell_angle_beta 64.53946000
_cell_angle_gamma 79.75197000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.67583182
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.81053146 0.68316040 1.00207763 1
C C1 1 0.55039363 0.10113430 0.71602838 1
C C2 1 0.87838501 0.77567491 0.71627928 1
C C3 1 -0.04558177 1.00089014 0.17552992 1
C C4 1 0.31713662 0.63829485 0.17579452 1
C C5 1 0.57761201 0.21841515 0.46036129 1
C C6 1 0.17325402 0.32116423 0.00168682 1
C C7 1 0.24997641 0.54406773 0.46049226 1
| -154.220134 |
9,749 | C-141063-6212-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48174000
_cell_length_b 3.68815000
_cell_length_c 4.21938000
_cell_angle_alpha 104.98590000
_cell_angle_beta 90.01640000
_cell_angle_gamma 109.64740000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97273586
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.65020654 0.46726888 0.30579606 1
C C1 1 -0.09392999 -0.01973606 0.87719325 1
C C2 1 -0.12546235 0.91328083 0.51250416 1
C C3 1 0.45325062 1.07048916 0.38211254 1
C C4 1 0.32788672 0.82354076 0.00782763 1
C C5 1 1.12915706 0.42631144 0.08361266 1
| -154.311443 |
7,072 | C-96707-5370-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47922000
_cell_length_b 3.68142000
_cell_length_c 4.82757000
_cell_angle_alpha 57.61405000
_cell_angle_beta 75.30600000
_cell_angle_gamma 70.43143000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.90601352
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.14562577 0.69183199 0.86080364 1
C C1 1 0.18393633 0.98758615 0.49608712 1
C C2 1 0.40506116 0.74852530 0.28961979 1
C C3 1 0.60581325 0.27516850 0.36510127 1
C C4 1 0.92446726 -0.06951510 0.06785549 1
C C5 1 0.72396014 0.40435485 0.99146229 1
| -154.299164 |
693 | C-57144-6540-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.64703000
_cell_length_b 5.33045000
_cell_length_c 4.66280000
_cell_angle_alpha 78.43910000
_cell_angle_beta 89.26882000
_cell_angle_gamma 119.01549000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.90039024
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.83806155 0.30873984 0.45659917 1
C C1 1 0.30732429 0.77899197 0.17358819 1
C C2 1 0.12147333 0.59168753 0.98398534 1
C C3 1 0.60082029 0.06788157 1.01220182 1
C C4 1 0.83214327 0.30282879 0.14566279 1
C C5 1 0.59500614 0.06212250 0.70040719 1
C C6 1 0.28551793 0.75411224 0.69437231 1
C C7 1 0.14500420 0.61638836 0.46309579 1
| -154.077128 |
9,163 | C-142751-9264-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46564000
_cell_length_b 3.21065000
_cell_length_c 7.60647000
_cell_angle_alpha 106.33118000
_cell_angle_beta 90.00281000
_cell_angle_gamma 67.40163000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.95102327
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.77066459 -0.03090161 0.48517532 1
C C1 1 -0.13222260 0.77282383 -0.06651023 1
C C2 1 0.10803030 0.29213853 0.77622563 1
C C3 1 0.65735818 0.19213823 0.66828771 1
C C4 1 1.22852031 0.05102665 0.93612407 1
C C5 1 0.44002032 0.63248101 0.20253945 1
C C6 1 -0.01071299 0.53247219 0.09429887 1
C C7 1 0.33093401 0.84852508 0.38580417 1
| -154.255186 |
2,516 | C-13909-5753-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63528000
_cell_length_b 3.27840000
_cell_length_c 3.26413000
_cell_angle_alpha 80.83077000
_cell_angle_beta 75.47662000
_cell_angle_gamma 75.36946000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.24548484
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.26934795 0.18945226 0.74202188 1
C C1 1 0.65101174 0.24248412 0.47456981 1
C C2 1 0.65159138 0.56112406 0.15911591 1
C C3 1 0.03339665 0.61493340 0.89260626 1
C C4 1 1.03269049 0.97600730 0.53072912 1
C C5 1 0.27032448 0.82899727 0.10334652 1
| -154.202773 |
2,646 | C-113076-4059-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42737000
_cell_length_b 3.38314000
_cell_length_c 8.44020000
_cell_angle_alpha 78.49010000
_cell_angle_beta 110.97101000
_cell_angle_gamma 74.17755000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.76463045
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.84214826 0.01328728 0.98374022 1
C C1 1 0.50911158 0.34647582 0.81685813 1
C C2 1 0.50909534 0.84646396 0.56685462 1
C C3 1 0.84224319 0.01324629 0.48373880 1
C C4 1 0.84230138 0.51321645 0.73373605 1
C C5 1 -0.15789306 0.51326841 0.23374504 1
C C6 1 0.50895566 0.34648989 0.31686202 1
C C7 1 0.50896926 0.84651741 0.06686812 1
| -154.4198 |
2,823 | C-102885-9341-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48736000
_cell_length_b 4.69771000
_cell_length_c 4.06003000
_cell_angle_alpha 73.98493000
_cell_angle_beta 89.97619000
_cell_angle_gamma 89.98056000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.59979695
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.90742058 0.90206692 -0.07554356 1
C C1 1 0.90763279 0.12779859 0.12515784 1
C C2 1 -0.09164496 0.43583238 0.89194047 1
C C3 1 0.40724937 0.47972005 0.35882760 1
C C4 1 0.40770470 0.89721596 0.69893697 1
C C5 1 0.40840459 0.55068108 0.69064815 1
C C6 1 0.90730995 0.59457856 0.15760143 1
C C7 1 0.40737368 1.13306565 0.35056709 1
| -154.361561 |
8,063 | C-41314-763-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24781000
_cell_length_b 3.67901000
_cell_length_c 4.86502000
_cell_angle_alpha 112.93711000
_cell_angle_beta 90.22630000
_cell_angle_gamma 94.87065000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.70815572
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.06553868 0.82282350 0.23813152 1
C C1 1 0.56155512 0.76890431 0.96923066 1
C C2 1 0.21057839 0.70966114 0.94282641 1
C C3 1 0.71479263 0.76522136 0.21699392 1
C C4 1 0.14153217 0.28731149 0.73309301 1
C C5 1 0.20433148 0.64260585 0.43851814 1
C C6 1 0.55651275 0.74084862 0.46328136 1
C C7 1 0.72000943 -0.19848574 0.72523994 1
C C8 1 0.07161935 0.89329259 0.74396894 1
C C9 1 0.13734480 0.24692578 0.44702198 1
| -154.13242 |
1,520 | C-130526-2423-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42484000
_cell_length_b 4.86079000
_cell_length_c 4.21506000
_cell_angle_alpha 89.72797000
_cell_angle_beta 89.87089000
_cell_angle_gamma 60.18650000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.10548596
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.57615921 0.20257571 0.14158344 1
C C1 1 1.04698737 0.23158825 0.29730410 1
C C2 1 0.63538681 0.64163222 0.70283684 1
C C3 1 0.97926172 0.79738659 0.73147191 1
C C4 1 0.98427654 0.29359982 0.64458126 1
C C5 1 0.63277086 1.14461261 0.79350385 1
| -154.308251 |
2,787 | C-170331-6356-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53244000
_cell_length_b 2.45673000
_cell_length_c 6.87892000
_cell_angle_alpha 110.86080000
_cell_angle_beta 98.61198000
_cell_angle_gamma 88.76722000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.51756375
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.41464042 1.34251421 0.41735119 1
C C1 1 0.57532375 0.17943968 0.75486350 1
C C2 1 0.51524574 0.57407362 0.64813111 1
C C3 1 0.70431924 0.39484681 -0.02379380 1
C C4 1 0.76801688 -0.00025329 0.08261621 1
C C5 1 -0.12467383 0.23228547 0.31332358 1
| -154.081023 |
112 | C-72736-7953-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48120000
_cell_length_b 4.21784000
_cell_length_c 3.68867000
_cell_angle_alpha 104.83977000
_cell_angle_beta 70.35521000
_cell_angle_gamma 90.00864000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98654819
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.62285457 1.00522139 0.74242715 1
C C1 1 0.84526917 0.79898839 0.29705285 1
C C2 1 0.42370441 -0.07034214 0.13982713 1
C C3 1 0.87825111 0.43385218 0.22713880 1
C C4 1 1.10358696 0.22730899 0.78146146 1
C C5 1 0.30005779 0.30289679 0.38356521 1
| -154.310567 |
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