Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
6,534 | C-72748-2386-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67233000
_cell_length_b 4.37915000
_cell_length_c 5.66855000
_cell_angle_alpha 87.95895000
_cell_angle_beta 121.89439000
_cell_angle_gamma 124.22511000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.21524108
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.67098119 0.36216581 0.97757522 1
C C1 1 0.60937759 0.80256073 0.47730008 1
C C2 1 0.01430393 0.39857988 0.28625111 1
C C3 1 1.07578291 0.95809620 0.78661583 1
C C4 1 0.63259550 0.01609294 0.28609106 1
C C5 1 0.05280938 0.74470414 -0.02216360 1
| -154.101432 |
617 | C-13937-9715-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48755000
_cell_length_b 4.30475000
_cell_length_c 4.30709000
_cell_angle_alpha 60.00064000
_cell_angle_beta 73.17051000
_cell_angle_gamma 106.75360000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.60103139
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.40477285 0.32920211 0.30818345 1
C C1 1 0.65494306 0.41261702 -0.10853904 1
C C2 1 -0.34539330 0.74595735 0.22480643 1
C C3 1 0.40493612 0.66252610 0.64152097 1
C C4 1 0.65476997 0.07928133 0.55814395 1
C C5 1 0.40459976 0.99586642 0.97486644 1
| -154.545784 |
9,411 | C-142779-5330-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45009000
_cell_length_b 4.70202000
_cell_length_c 6.11785000
_cell_angle_alpha 85.78353000
_cell_angle_beta 75.77287000
_cell_angle_gamma 71.76818000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 117.85605157
_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 0.29458303 0.73307320 0.19103883 1
C C1 1 0.53662480 0.17413531 1.07344766 1
C C2 1 0.27724775 0.32782399 0.70840474 1
C C3 1 0.84822332 0.78138646 0.91980851 1
C C4 1 0.31324340 0.81806876 0.69005417 1
C C5 1 0.75381220 0.45016040 0.46335685 1
C C6 1 0.53725432 0.85274656 1.07252820 1
C C7 1 0.13742355 0.61824416 0.77899046 1
C C8 1 1.04913265 -0.02271826 0.31707431 1
C C9 1 0.13835194 1.10567136 0.78004553 1
C C10 1 0.61931907 0.74227098 0.53801948 1
C C11 1 0.75197612 -0.02883383 0.46430062 1
C C12 1 0.84687471 0.08905145 -0.08205380 1
C C13 1 0.04616005 0.29595274 0.31438104 1
C C14 1 0.29521882 0.41485716 0.19038235 1
C C15 1 0.57962339 0.25351725 0.55526114 1
| -154.069836 |
10,035 | C-172931-4656-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35077000
_cell_length_b 4.68985000
_cell_length_c 7.16466000
_cell_angle_alpha 81.32162000
_cell_angle_beta 98.04659000
_cell_angle_gamma 111.92544000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 102.82014564
_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 0.43048941 -0.04938037 0.89224215 1
C C1 1 1.17979846 0.51193085 0.56252629 1
C C2 1 0.78073429 0.54730138 0.39806536 1
C C3 1 0.25498357 0.40928700 0.95252401 1
C C4 1 0.22938018 0.95498974 0.18710198 1
C C5 1 0.02215504 0.15140371 0.26049755 1
C C6 1 0.27059987 0.20184135 0.58536914 1
C C7 1 0.85662465 -0.04703369 0.64757024 1
C C8 1 0.59737422 0.75482864 0.49186555 1
C C9 1 0.63147973 0.70651248 -0.03024768 1
C C10 1 0.45200661 0.16521895 0.02379699 1
C C11 1 0.58582308 0.00397426 0.34353093 1
C C12 1 0.42360029 0.23887231 0.39983288 1
C C13 1 0.95806500 0.75673540 0.81843429 1
C C14 1 -0.06765623 0.36051938 0.10070222 1
C C15 1 1.00417128 0.46243087 0.76165884 1
C C16 1 0.89633756 0.64764876 0.16746165 1
C C17 1 0.63226079 0.15194570 0.72349863 1
| -154.159704 |
3,237 | C-152587-3980-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48252000
_cell_length_b 3.84722000
_cell_length_c 4.48836000
_cell_angle_alpha 90.00224000
_cell_angle_beta 123.59493000
_cell_angle_gamma 89.98529000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.70729168
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.45794784 0.38065210 0.65425023 1
C C1 1 0.46156673 0.67582043 0.15810248 1
C C2 1 0.46192949 0.08568593 0.15817904 1
C C3 1 0.72469988 0.67588637 0.92131220 1
C C4 1 0.72897615 0.38060254 0.42527474 1
C C5 1 0.72511352 0.08576433 0.92142752 1
| -154.159853 |
5,268 | C-136231-9145-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47527000
_cell_length_b 4.24909000
_cell_length_c 3.72214000
_cell_angle_alpha 115.96047000
_cell_angle_beta 90.05461000
_cell_angle_gamma 89.97931000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.19793733
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.42634109 0.14220634 0.50629124 1
C C1 1 0.42631365 0.42015427 -0.05931599 1
C C2 1 0.92641537 0.92101173 0.39571473 1
C C3 1 0.92616424 0.64310455 -0.03921375 1
C C4 1 0.92640660 0.64276593 0.55196716 1
C C5 1 0.42633034 0.42007858 0.34937401 1
| -154.286448 |
6,008 | C-13893-8599-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49114000
_cell_length_b 3.59213000
_cell_length_c 5.91843000
_cell_angle_alpha 47.11099000
_cell_angle_beta 65.05757000
_cell_angle_gamma 69.66486000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.03784481
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.81418994 0.68341795 0.35823290 1
C C1 1 0.89636585 0.10708790 0.56428481 1
C C2 1 0.52710011 0.84794963 0.56397649 1
C C3 1 0.34025753 0.47167906 -0.06035918 1
C C4 1 0.42144308 0.89530910 0.14593124 1
C C5 1 0.70989579 0.73094237 0.94006953 1
| -154.198349 |
3,854 | C-102922-4323-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42988000
_cell_length_b 4.15774000
_cell_length_c 6.28871000
_cell_angle_alpha 71.92073000
_cell_angle_beta 83.79886000
_cell_angle_gamma 102.05701000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.03471102
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.60770552 0.62292755 -0.00371423 1
C C1 1 0.44075787 0.28966998 0.16322803 1
C C2 1 0.69078299 0.78966234 0.41327945 1
C C3 1 0.19079224 0.78964834 -0.08683416 1
C C4 1 -0.05923611 0.28965273 0.66323758 1
C C5 1 0.85766487 0.12291674 0.24633888 1
C C6 1 0.35769356 1.12291877 0.74629069 1
C C7 1 0.10769937 0.62290466 0.49635145 1
| -154.426263 |
6,211 | C-189705-3285-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43216000
_cell_length_b 4.56786000
_cell_length_c 4.06541000
_cell_angle_alpha 95.95293000
_cell_angle_beta 89.99188000
_cell_angle_gamma 105.59994000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.24923549
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.22919778 0.36010164 0.65654687 1
C C1 1 1.00828913 0.91366017 0.09906481 1
C C2 1 0.67548218 0.24974547 0.76905459 1
C C3 1 0.89501614 0.69158574 0.32094610 1
C C4 1 0.34126962 0.58162001 0.43376202 1
C C5 1 0.56185964 1.02391868 0.98595870 1
| -154.459041 |
4,250 | C-184050-397-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55430000
_cell_length_b 4.24312000
_cell_length_c 4.53857000
_cell_angle_alpha 81.56267000
_cell_angle_beta 75.35825000
_cell_angle_gamma 59.39310000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.01776852
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.14061050 0.50495073 0.35778458 1
C C1 1 0.67170463 0.39784329 0.25653519 1
C C2 1 0.10097439 -0.04369881 0.81385269 1
C C3 1 0.77505735 0.15910681 1.01088401 1
C C4 1 0.06573100 0.75697760 0.61308298 1
C C5 1 0.75668315 0.74322399 0.60363336 1
C C6 1 0.20512157 0.37459434 0.23080020 1
C C7 1 0.32592044 0.52848342 0.38301564 1
C C8 1 0.43082459 0.94617123 0.80031008 1
C C9 1 0.46553258 0.14669290 1.00008557 1
| -154.195614 |
9,710 | C-141016-4064-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43262000
_cell_length_b 4.23552000
_cell_length_c 5.20101000
_cell_angle_alpha 79.44683000
_cell_angle_beta 74.74086000
_cell_angle_gamma 57.25233000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.42698699
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.41958225 0.64012753 0.30692403 1
C C1 1 0.08615252 0.19733282 0.86196632 1
C C2 1 0.08614660 0.86370520 0.52909095 1
C C3 1 0.41956491 0.30814360 -0.02665042 1
C C4 1 0.41956042 -0.02533175 0.63995531 1
C C5 1 0.08592210 0.52963571 0.19565070 1
| -154.450497 |
3,056 | C-172921-6657-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47684000
_cell_length_b 4.25777000
_cell_length_c 5.94505000
_cell_angle_alpha 68.98996000
_cell_angle_beta 77.98899000
_cell_angle_gamma 89.98915000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.05549523
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.37369535 0.31050870 0.00026413 1
C C1 1 0.24038424 0.31110237 0.26647902 1
C C2 1 0.74516975 0.83227402 0.25667623 1
C C3 1 0.54287012 0.95485654 0.66318323 1
C C4 1 0.87376495 0.09520789 0.00044880 1
C C5 1 1.06143229 0.47640830 0.62243918 1
C C6 1 0.68587686 1.09865331 0.37816709 1
C C7 1 0.50668685 0.57689066 0.73409167 1
C C8 1 0.00222837 0.08835610 0.74423194 1
C C9 1 0.20473891 0.61769671 0.33770952 1
| -154.394446 |
1,479 | C-136221-5891-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42540000
_cell_length_b 4.21518000
_cell_length_c 4.21623000
_cell_angle_alpha 90.09292000
_cell_angle_beta 89.99932000
_cell_angle_gamma 89.98746000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.10455945
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33727942 0.52350006 0.59144324 1
C C1 1 0.33719998 0.17570271 0.53058098 1
C C2 1 0.33714779 1.11462463 0.18287357 1
C C3 1 0.83722442 0.02728328 0.67908773 1
C C4 1 -0.16277260 0.67956815 0.61853930 1
C C5 1 0.83714889 0.08785346 1.02678509 1
| -154.304251 |
2,109 | C-157707-3900-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48737000
_cell_length_b 2.48738000
_cell_length_c 6.57454000
_cell_angle_alpha 79.13364000
_cell_angle_beta 112.18927000
_cell_angle_gamma 119.99355000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.62046890
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.43081100 0.40012221 0.21822007 1
C C1 1 0.84714741 1.06678152 0.30123938 1
C C2 1 1.18081444 0.40016942 0.96827827 1
C C3 1 0.09736645 1.06682135 0.55145015 1
C C4 1 0.76447803 0.73351012 0.88525896 1
C C5 1 0.51425898 -0.26652972 0.63504819 1
| -154.542312 |
9,010 | C-126181-8319-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42897000
_cell_length_b 3.02185000
_cell_length_c 6.04098000
_cell_angle_alpha 96.94974000
_cell_angle_beta 77.49486000
_cell_angle_gamma 91.73411000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.97034372
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.44942943 0.32346672 0.39510567 1
C C1 1 0.55949412 0.09925884 0.17416909 1
C C2 1 0.22613536 0.76569718 0.84089211 1
C C3 1 0.11610735 -0.00994314 1.06175872 1
C C4 1 0.78273296 0.65652559 0.72849310 1
C C5 1 0.89280647 0.43250252 0.50754791 1
| -154.443154 |
10,063 | C-136206-8828-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03531000
_cell_length_b 2.42999000
_cell_length_c 6.40573000
_cell_angle_alpha 79.31132000
_cell_angle_beta 83.98713000
_cell_angle_gamma 111.41957000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.44549431
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.16297006 0.41795849 0.31215325 1
C C1 1 0.83501866 0.64041530 0.86745501 1
C C2 1 0.83694270 0.08464533 0.97895047 1
C C3 1 0.83802663 0.75173223 0.64502178 1
C C4 1 0.83458075 0.30632936 0.53447370 1
C C5 1 0.83373771 0.97284020 0.20137658 1
| -154.419968 |
9,063 | C-92148-9593-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46379000
_cell_length_b 5.07805000
_cell_length_c 7.09784000
_cell_angle_alpha 104.49760000
_cell_angle_beta 100.01132000
_cell_angle_gamma 89.92735000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 84.58290630
_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 0.44701265 0.64890500 0.77466154 1
C C1 1 0.01322562 0.16498413 0.91021188 1
C C2 1 0.83859036 0.23591247 0.55766594 1
C C3 1 0.72557597 0.59442093 0.34094441 1
C C4 1 0.06764592 0.46321110 1.02389131 1
C C5 1 0.28497631 0.62086906 0.45773239 1
C C6 1 0.06767526 0.96903517 0.02309356 1
C C7 1 0.90026971 1.03773714 0.68938575 1
C C8 1 1.01027375 0.67644407 0.90200547 1
C C9 1 0.72835419 0.09546316 0.33946013 1
C C10 1 0.35576496 0.41261911 0.59156715 1
C C11 1 1.17905479 0.05129628 0.24009623 1
C C12 1 0.62837143 0.51256797 0.14555224 1
C C13 1 0.38091249 0.85762992 0.64965759 1
| -154.159882 |
2,069 | C-107758-6639-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44761000
_cell_length_b 5.68958000
_cell_length_c 7.20499000
_cell_angle_alpha 88.67859000
_cell_angle_beta 82.95513000
_cell_angle_gamma 89.91427000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 99.55170945
_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 0.55769576 0.82885019 0.04508483 1
C C1 1 0.03828772 0.81776482 0.13997352 1
C C2 1 0.45001536 0.34504821 0.85477489 1
C C3 1 0.63964699 0.22151613 0.34436711 1
C C4 1 1.04553649 0.82199998 0.35646218 1
C C5 1 0.10206758 0.08263841 0.40993559 1
C C6 1 0.54941082 0.85131698 0.82835629 1
C C7 1 0.99141533 0.47214707 0.78021498 1
C C8 1 0.52211287 0.70638983 0.43208788 1
C C9 1 0.04592085 0.13388828 0.61801501 1
C C10 1 0.07003568 0.72890975 0.76622709 1
C C11 1 0.51367553 0.09971835 0.73809146 1
C C12 1 1.03599562 0.39302272 0.58553079 1
C C13 1 0.77342238 0.28449274 0.14730699 1
C C14 1 0.31669986 0.31340655 0.05679339 1
C C15 1 0.56535025 0.45206400 0.47609781 1
| -154.071169 |
5,287 | C-148284-9021-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32040000
_cell_length_b 3.91593000
_cell_length_c 3.78618000
_cell_angle_alpha 88.13406000
_cell_angle_beta 96.00659000
_cell_angle_gamma 74.19566000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.01255686
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.28275846 0.24326289 0.58627739 1
C C1 1 1.08392955 0.08711900 0.88947996 1
C C2 1 1.03169965 0.73574128 0.94493075 1
C C3 1 0.89819427 0.57608905 0.59801212 1
C C4 1 0.38093981 0.13690926 0.22416796 1
C C5 1 0.46171445 0.49699016 1.07841495 1
C C6 1 0.71137472 0.75499333 0.23326001 1
C C7 1 0.65752609 0.35226913 0.76927726 1
| -154.082409 |
7,487 | C-9620-6892-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77731000
_cell_length_b 4.18241000
_cell_length_c 4.34815000
_cell_angle_alpha 60.19542000
_cell_angle_beta 88.48135000
_cell_angle_gamma 94.48670000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.25420803
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.18593829 0.47258179 0.92716721 1
C C1 1 -0.04713739 0.23994497 0.54423435 1
C C2 1 0.18608784 0.47262480 0.25482448 1
C C3 1 0.70526246 -0.00102345 0.49073871 1
C C4 1 0.47255618 0.76707392 0.77997128 1
C C5 1 0.70591653 0.99799626 0.16517107 1
C C6 1 0.47276712 -0.23309116 1.10762008 1
C C7 1 -0.04777492 0.24104177 0.86979603 1
| -154.066063 |
7,618 | C-141026-3786-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43678000
_cell_length_b 2.55497000
_cell_length_c 7.21708000
_cell_angle_alpha 118.33993000
_cell_angle_beta 89.66063000
_cell_angle_gamma 89.87976000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.54616326
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.24858440 -0.04096714 0.36325405 1
C C1 1 0.75931190 0.43179530 0.03465787 1
C C2 1 0.74586437 0.13142937 0.47056185 1
C C3 1 0.75719531 1.10060240 0.80449843 1
C C4 1 0.74947421 0.46236584 0.70081217 1
C C5 1 0.25686329 0.60383873 0.14230502 1
| -154.065702 |
4,743 | C-157687-9066-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48808000
_cell_length_b 3.51455000
_cell_length_c 4.30376000
_cell_angle_alpha 65.90800000
_cell_angle_beta 106.79417000
_cell_angle_gamma 90.00364000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.59000513
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.05942758 -0.01307918 0.66764069 1
C C1 1 0.22597458 0.07085727 0.00073468 1
C C2 1 0.72609425 0.32025416 1.00097402 1
C C3 1 0.39276092 0.65358749 0.33430736 1
C C4 1 0.55930791 0.73752394 0.66740135 1
C C5 1 -0.10735875 0.40419060 0.33406801 1
| -154.545182 |
3,718 | C-148221-4721-56 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51340000
_cell_length_b 4.49821000
_cell_length_c 6.85903000
_cell_angle_alpha 98.79513000
_cell_angle_beta 100.68326000
_cell_angle_gamma 106.17206000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.44799374
_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 0.13318812 0.72093321 0.52703335 1
C C1 1 1.10937909 0.85435391 0.34882211 1
C C2 1 0.45525643 0.85212189 0.04757636 1
C C3 1 0.27272009 0.34836540 0.18274904 1
C C4 1 0.30994179 0.88238745 0.72054698 1
C C5 1 0.47917054 0.71936277 0.22627451 1
C C6 1 0.52480687 0.21288046 0.82172102 1
C C7 1 -0.05096570 0.36741480 0.51469763 1
C C8 1 1.06457698 0.36048339 0.75393095 1
C C9 1 0.64010704 0.20533130 0.06104784 1
C C10 1 0.31668742 0.22527934 0.39310482 1
C C11 1 0.27986535 0.69106199 0.85390550 1
| -154.199777 |
9,900 | C-136247-3248-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43225000
_cell_length_b 4.06838000
_cell_length_c 4.49885000
_cell_angle_alpha 83.23012000
_cell_angle_beta 79.71357000
_cell_angle_gamma 84.29083000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.35627291
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.04982109 0.89121938 0.95247618 1
C C1 1 0.17258165 0.44815587 0.50644590 1
C C2 1 0.83909139 1.11467058 0.17337796 1
C C3 1 0.28390673 0.22696154 0.28393314 1
C C4 1 0.50547970 0.77922834 0.84158890 1
C C5 1 0.61719853 0.56142949 0.61664752 1
| -154.448451 |
2,322 | C-170884-261-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42608000
_cell_length_b 5.89139000
_cell_length_c 6.06465000
_cell_angle_alpha 89.99780000
_cell_angle_beta 90.02318000
_cell_angle_gamma 90.01574000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.68193166
_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 0.87243590 0.28808365 0.52922086 1
C C1 1 0.37245327 0.28490092 0.96324897 1
C C2 1 0.37236396 0.69409498 -0.03381903 1
C C3 1 0.37247240 -0.00853545 0.32051190 1
C C4 1 -0.12757937 -0.00969849 0.17547419 1
C C5 1 0.37234032 0.19733196 0.46310438 1
C C6 1 0.87237191 0.69683424 0.53196748 1
C C7 1 0.37241517 0.78770471 0.46596524 1
C C8 1 0.87240015 0.49142864 0.67552388 1
C C9 1 0.37244449 0.49033126 0.82056410 1
C C10 1 -0.12752915 0.78523075 0.03198752 1
C C11 1 -0.12757815 0.19375993 1.02905942 1
| -154.321687 |
582 | C-148275-4529-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52529000
_cell_length_b 4.75566000
_cell_length_c 4.88189000
_cell_angle_alpha 66.71953000
_cell_angle_beta 63.16502000
_cell_angle_gamma 67.51205000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.54230922
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.09163298 0.86528913 0.85195338 1
C C1 1 0.52254728 0.32436478 0.46604551 1
C C2 1 -0.20190809 0.33899771 0.09794875 1
C C3 1 0.81128017 0.48036841 0.55873988 1
C C4 1 0.84325713 0.81127711 0.40737351 1
C C5 1 0.35380901 0.49990253 0.91821398 1
C C6 1 0.89515348 0.99522061 0.11950398 1
C C7 1 0.66907994 -0.02480998 0.64495841 1
| -154.082925 |
9,094 | C-80144-1745-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49012000
_cell_length_b 3.84638000
_cell_length_c 8.57015000
_cell_angle_alpha 116.52375000
_cell_angle_beta 90.00533000
_cell_angle_gamma 89.99517000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 73.44500528
_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 0.65694432 0.26837299 0.49340644 1
C C1 1 0.15733002 0.80817923 0.73927647 1
C C2 1 0.65699955 0.85785945 0.49347340 1
C C3 1 0.15698318 0.38239258 0.60868709 1
C C4 1 0.65731744 0.91555848 0.84587077 1
C C5 1 0.65683090 0.43239201 0.36241752 1
C C6 1 0.15726377 0.87966122 0.10884002 1
C C7 1 0.15709296 0.47648610 1.10841128 1
C C8 1 0.65713695 0.27595706 1.01316755 1
C C9 1 0.15705801 -0.02674432 0.60867343 1
C C10 1 0.15693364 0.32205622 0.25215940 1
C C11 1 0.65729957 0.89051318 0.01361472 1
| -154.087727 |
7,973 | C-41312-2882-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43309000
_cell_length_b 3.00452000
_cell_length_c 6.40183000
_cell_angle_alpha 92.41741000
_cell_angle_beta 100.72810000
_cell_angle_gamma 107.96285000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.49083653
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.10466255 0.21667975 0.32828264 1
C C1 1 0.21414634 1.21679280 0.55018737 1
C C2 1 0.88098271 0.21632851 0.88389281 1
C C3 1 0.77121184 0.21584765 0.66196740 1
C C4 1 0.54746521 0.21697844 0.21675647 1
C C5 1 0.43759015 0.21545255 0.99483262 1
| -154.441032 |
1,667 | C-107744-9535-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47813000
_cell_length_b 4.28893000
_cell_length_c 7.21882000
_cell_angle_alpha 60.30871000
_cell_angle_beta 99.90416000
_cell_angle_gamma 90.03032000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.33642140
_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 0.52480251 0.96405909 0.45202994 1
C C1 1 -0.10206162 0.67330315 0.20103043 1
C C2 1 1.06535704 0.72781787 0.53532080 1
C C3 1 0.23057678 0.78523807 0.86607617 1
C C4 1 0.73069313 0.28524930 0.86605985 1
C C5 1 0.35675562 0.57645163 1.11711081 1
C C6 1 0.19012884 0.52132042 0.78272506 1
C C7 1 0.85680056 0.07646621 0.11709185 1
C C8 1 0.68996052 1.02131371 0.78272602 1
C C9 1 0.39798579 0.17329150 0.20103022 1
C C10 1 1.02464962 0.46407400 0.45202026 1
C C11 1 0.56518039 0.22782567 0.53531239 1
| -154.533359 |
1,516 | C-96711-312-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48762000
_cell_length_b 4.29071000
_cell_length_c 6.95290000
_cell_angle_alpha 110.45419000
_cell_angle_beta 100.27043000
_cell_angle_gamma 89.98833000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 68.26434970
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.73703334 0.49449030 0.13042108 1
C C1 1 0.25487800 0.03230902 0.16498555 1
C C2 1 0.36288628 0.97851193 0.37512296 1
C C3 1 1.02751479 0.33901883 0.70478570 1
C C4 1 0.25461918 0.68272821 0.16432416 1
C C5 1 0.02714410 -0.01084865 0.70378704 1
C C6 1 -0.26412991 0.18106203 0.12865762 1
C C7 1 0.54329495 0.52665160 0.73750634 1
C C8 1 0.92212135 1.04321108 0.49369604 1
C C9 1 0.54423662 0.84022935 0.73943981 1
| -154.107956 |
8,015 | C-53838-1497-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49078000
_cell_length_b 4.35476000
_cell_length_c 3.58945000
_cell_angle_alpha 84.33653000
_cell_angle_beta 110.27821000
_cell_angle_gamma 106.59143000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00024091
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.89218841 0.16381141 0.56664378 1
C C1 1 0.28713458 -0.04834873 0.56704005 1
C C2 1 0.18105636 0.36999941 -0.06363510 1
C C3 1 0.36939191 0.74573442 0.93664318 1
C C4 1 0.99899362 0.74564305 0.19618489 1
C C5 1 0.80981472 0.36958843 0.19579511 1
| -154.194372 |
5,131 | C-148228-7950-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44649000
_cell_length_b 6.22902000
_cell_length_c 5.79605000
_cell_angle_alpha 117.67842000
_cell_angle_beta 98.18047000
_cell_angle_gamma 86.26480000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 77.42399820
_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 0.60737831 0.85521499 0.42922251 1
C C1 1 0.11101920 0.75373497 0.44214346 1
C C2 1 0.11050809 0.85548670 -0.00776026 1
C C3 1 0.62691844 0.52734449 0.62453140 1
C C4 1 1.08252306 0.52776004 0.47026413 1
C C5 1 0.41562949 0.30690675 0.05202096 1
C C6 1 0.28801120 0.30506484 0.81999968 1
C C7 1 0.72436113 0.30448748 0.67554135 1
C C8 1 1.08237648 0.08187612 0.24606417 1
C C9 1 -0.02063483 0.30621390 0.19588950 1
C C10 1 0.62683517 0.08164462 0.40107188 1
C C11 1 0.60785465 0.75312650 0.87862772 1
| -154.258929 |
9,993 | C-90819-6500-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33304000
_cell_length_b 5.79659000
_cell_length_c 4.66346000
_cell_angle_alpha 100.83258000
_cell_angle_beta 69.05748000
_cell_angle_gamma 125.09949000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.82727810
_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 0.76977799 1.11926326 0.81001150 1
C C1 1 -0.09797828 0.00340563 1.01545264 1
C C2 1 0.08679018 0.47852362 0.20094108 1
C C3 1 0.23068180 0.26516736 0.17941051 1
C C4 1 0.70584238 0.46342997 0.50120482 1
C C5 1 0.17019518 0.92096174 0.48692046 1
C C6 1 0.05671371 0.59976971 0.73462426 1
C C7 1 0.61623817 0.69218355 0.49389812 1
C C8 1 0.21451872 0.19239876 0.49422322 1
C C9 1 0.48189751 0.78444312 0.25397254 1
C C10 1 0.22127822 0.90595559 0.78719963 1
C C11 1 0.79968831 0.38081098 0.97378391 1
| -154.108451 |
397 | C-177246-5869-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25368000
_cell_length_b 4.19337000
_cell_length_c 6.07775000
_cell_angle_alpha 70.94270000
_cell_angle_beta 79.11217000
_cell_angle_gamma 71.47225000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 73.98078445
_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 0.43531969 0.81627345 0.49919382 1
C C1 1 0.26560526 0.37198374 0.34126651 1
C C2 1 0.67986690 0.14777176 0.67287265 1
C C3 1 0.69167709 0.06156431 0.31975448 1
C C4 1 0.34000441 0.46789818 0.54886020 1
C C5 1 0.58543509 0.79966011 0.72147867 1
C C6 1 0.00836272 0.10183695 0.45862236 1
C C7 1 0.87535415 -0.03016161 0.10175412 1
C C8 1 0.32977348 0.55432038 0.90126988 1
C C9 1 0.14540531 0.64565269 0.11947765 1
C C10 1 0.01292842 0.51411977 0.76193871 1
C C11 1 0.75565359 0.24344007 0.88040226 1
| -154.11621 |
5,714 | C-76014-6220-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45895000
_cell_length_b 4.57058000
_cell_length_c 5.48838000
_cell_angle_alpha 64.89511000
_cell_angle_beta 67.31867000
_cell_angle_gamma 83.49244000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 93.28421409
_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 0.93093007 0.37038686 0.07957754 1
C C1 1 0.14261168 0.62581019 0.03087784 1
C C2 1 1.15232620 0.13684332 1.00141633 1
C C3 1 0.86395833 0.12195928 0.38738810 1
C C4 1 0.24166184 0.49234709 0.48573496 1
C C5 1 0.92112289 0.85959015 0.10908276 1
C C6 1 0.36235757 0.44919257 0.17661597 1
C C7 1 -0.29317622 0.18717845 0.65082837 1
C C8 1 0.83114392 0.50398389 0.62484705 1
C C9 1 0.71070827 0.54669664 0.93423129 1
C C10 1 0.72749354 0.80870904 0.41010217 1
C C11 1 0.36605257 0.80922935 0.45979828 1
C C12 1 0.20906757 0.87423921 0.72333358 1
C C13 1 0.82663430 -0.10403580 0.85447478 1
C C14 1 0.34592527 0.18785076 0.70035166 1
C C15 1 0.24600652 0.10029360 0.25641544 1
| -154.116441 |
1,453 | C-142748-3187-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50252000
_cell_length_b 4.14741000
_cell_length_c 4.82710000
_cell_angle_alpha 90.00113000
_cell_angle_beta 90.03799000
_cell_angle_gamma 89.97226000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.10034044
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.06556737 0.06141350 0.97333470 1
C C1 1 0.56542909 0.26978118 0.97334412 1
C C2 1 0.56507521 0.26982538 0.64531921 1
C C3 1 0.56527616 0.56144756 0.47335531 1
C C4 1 0.56539928 0.56144007 0.14531766 1
C C5 1 0.06518648 1.06146861 0.64530097 1
C C6 1 1.06528465 0.76980222 0.14531215 1
C C7 1 0.06513535 0.76981288 0.47333438 1
| -154.142296 |
7,389 | C-90849-4956-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47569000
_cell_length_b 4.18352000
_cell_length_c 4.79366000
_cell_angle_alpha 115.88126000
_cell_angle_beta 90.00179000
_cell_angle_gamma 89.99386000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.66870336
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.73350389 0.79009480 0.46970178 1
C C1 1 0.23354217 0.40473173 0.95818821 1
C C2 1 0.23297643 0.21296427 0.31520712 1
C C3 1 0.23386381 0.03362341 0.95809351 1
C C4 1 0.73355703 0.45760316 0.80384230 1
C C5 1 0.23348599 0.58269818 0.31444907 1
C C6 1 0.73392079 0.82672617 0.80332549 1
C C7 1 0.73300919 0.16083447 0.47056263 1
| -154.40511 |
2,413 | C-134216-4713-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63133000
_cell_length_b 3.16370000
_cell_length_c 9.36254000
_cell_angle_alpha 97.20178000
_cell_angle_beta 104.54072000
_cell_angle_gamma 115.97620000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 90.10982528
_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 0.09582071 0.52077050 0.01130363 1
C C1 1 0.10482585 0.38946535 0.76134293 1
C C2 1 -0.14652556 0.33833181 0.10566286 1
C C3 1 0.51627441 0.97624119 0.51161363 1
C C4 1 0.48401343 -0.17938422 0.85536432 1
C C5 1 0.81699840 0.71670837 0.35765704 1
C C6 1 1.01028682 0.56818513 0.26384031 1
C C7 1 0.94874568 0.14641916 0.60442245 1
C C8 1 0.44038265 0.73031482 0.35733878 1
C C9 1 0.47262346 -0.09061591 0.01105873 1
C C10 1 -0.13857431 0.20935696 0.85552269 1
C C11 1 1.13991966 0.99085194 0.51129703 1
| -154.08316 |
8,886 | C-189711-9707-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48475000
_cell_length_b 5.48681000
_cell_length_c 4.59743000
_cell_angle_alpha 69.54039000
_cell_angle_beta 74.31583000
_cell_angle_gamma 89.97773000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.22950868
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.75787400 0.54157445 0.81184731 1
C C1 1 0.20854018 0.36754601 0.91037199 1
C C2 1 0.01846157 0.30341797 0.29334398 1
C C3 1 -0.07498230 0.73134093 0.47604606 1
C C4 1 0.66582853 0.97136419 -0.00677045 1
C C5 1 0.24842118 0.11929137 0.82884594 1
C C6 1 0.64028695 0.68587754 1.04248997 1
C C7 1 0.04014769 0.58792981 0.24460660 1
C C8 1 0.43624649 0.15585760 0.45765898 1
C C9 1 0.47355272 0.90608313 0.37732162 1
| -154.382218 |
1,635 | C-13677-4233-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47244000
_cell_length_b 4.80256000
_cell_length_c 4.94676000
_cell_angle_alpha 75.04097000
_cell_angle_beta 120.00283000
_cell_angle_gamma 75.12496000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.60703968
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.61027721 0.66996318 0.94548776 1
C C1 1 0.77659896 0.17004458 0.86238304 1
C C2 1 0.23573597 1.04401649 0.75877951 1
C C3 1 0.40297876 0.54396345 0.17527145 1
C C4 1 0.40271867 0.54407898 0.67520921 1
C C5 1 0.23619370 1.04399801 0.25875020 1
C C6 1 -0.22277944 0.16992968 0.36245220 1
C C7 1 0.61022306 0.66998432 0.44542824 1
| -154.527284 |
4,129 | C-76036-7014-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37976000
_cell_length_b 4.20507000
_cell_length_c 5.26220000
_cell_angle_alpha 53.57679000
_cell_angle_beta 86.79132000
_cell_angle_gamma 71.53083000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.21638133
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.35703963 0.73787674 0.48023090 1
C C1 1 0.10661503 0.48816364 0.23019311 1
C C2 1 0.60652072 0.98791812 0.73055328 1
C C3 1 0.85604961 0.23821427 -0.01943304 1
C C4 1 0.60608149 0.32145670 0.73040817 1
C C5 1 0.85568195 0.57175560 -0.01966038 1
C C6 1 1.10623771 0.82187575 0.22989404 1
C C7 1 0.35663436 0.07158337 0.47997572 1
| -154.406059 |
541 | C-73671-1897-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48285000
_cell_length_b 3.81847000
_cell_length_c 5.76616000
_cell_angle_alpha 74.18215000
_cell_angle_beta 115.28340000
_cell_angle_gamma 108.83426000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.20056782
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.35181031 0.13292617 0.29544787 1
C C1 1 0.82456275 0.63603788 0.51792144 1
C C2 1 0.78182469 -0.10748622 0.84640596 1
C C3 1 0.96874626 0.03909022 0.46068926 1
C C4 1 0.28739356 0.11547275 0.74091705 1
C C5 1 0.44308491 0.54286704 0.68327273 1
C C6 1 0.50888760 0.56106523 0.23813306 1
C C7 1 0.01446942 0.78342203 0.13257312 1
| -154.215163 |
3,120 | C-107730-3141-56 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47600000
_cell_length_b 4.18469000
_cell_length_c 4.79555000
_cell_angle_alpha 64.09955000
_cell_angle_beta 89.99258000
_cell_angle_gamma 89.98627000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.69714148
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.11351379 0.84086621 0.47473069 1
C C1 1 0.88638895 0.66223288 0.83133681 1
C C2 1 0.38646994 0.41868311 0.31958890 1
C C3 1 0.38634114 0.45460098 -0.01398260 1
C C4 1 0.38621859 0.08525377 0.98604466 1
C C5 1 0.38653007 0.78814619 0.31950260 1
C C6 1 0.88647218 0.21088258 0.47486431 1
C C7 1 0.88628192 0.03221189 0.83141813 1
| -154.410838 |
1,135 | C-13893-8599-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48034000
_cell_length_b 3.68847000
_cell_length_c 4.21711000
_cell_angle_alpha 104.92585000
_cell_angle_beta 90.01180000
_cell_angle_gamma 109.66399000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.94475903
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.31112880 0.30878249 1.00244923 1
C C1 1 0.77003600 0.22109505 0.49818583 1
C C2 1 -0.11024542 0.46613708 0.87184274 1
C C3 1 0.56863974 0.82316634 0.57361721 1
C C4 1 0.08952470 -0.13647657 0.79618887 1
C C5 1 0.34815358 0.37761540 0.36726952 1
| -154.306167 |
4,724 | C-73633-586-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43109000
_cell_length_b 4.20598000
_cell_length_c 5.68452000
_cell_angle_alpha 94.54920000
_cell_angle_beta 81.76271000
_cell_angle_gamma 89.77336000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.33707131
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.56278653 0.97214645 1.04745680 1
C C1 1 0.56261149 0.30484441 1.04615750 1
C C2 1 -0.19141872 0.55579383 0.54612236 1
C C3 1 0.30875631 0.72309586 0.54742166 1
C C4 1 1.06278653 0.47214645 0.04745680 1
C C5 1 0.30858128 0.05579383 0.54612236 1
C C6 1 0.80875631 0.22309586 0.54742166 1
C C7 1 1.06261149 0.80484441 1.04615750 1
| -154.454984 |
5,071 | C-189736-8326-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84877000
_cell_length_b 4.81999000
_cell_length_c 3.62414000
_cell_angle_alpha 67.93076000
_cell_angle_beta 97.97549000
_cell_angle_gamma 99.51695000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.32224230
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.30134351 0.90135034 0.26591533 1
C C1 1 0.30065677 0.09296692 0.47972560 1
C C2 1 0.30007656 0.59312668 0.91946834 1
C C3 1 0.30073749 0.90118567 -0.11504303 1
C C4 1 0.30008864 0.40150800 0.32469617 1
C C5 1 0.29934563 0.59341418 0.53810879 1
| -154.146794 |
6,053 | C-102879-3098-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43361000
_cell_length_b 3.21010000
_cell_length_c 7.45698000
_cell_angle_alpha 95.47977000
_cell_angle_beta 90.14620000
_cell_angle_gamma 90.36542000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.98721012
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.90506887 0.29731200 0.63625475 1
C C1 1 0.40505040 0.54745330 0.38629973 1
C C2 1 0.90512499 0.46673685 0.47055544 1
C C3 1 0.40513266 1.21671226 0.72052801 1
C C4 1 0.40510896 0.71681089 0.22057821 1
C C5 1 0.90502928 -0.20256945 0.13628678 1
C C6 1 0.90511729 -0.03315279 0.97056053 1
C C7 1 0.40504526 0.04741514 0.88625985 1
| -154.458018 |
4,101 | C-176646-2657-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45204000
_cell_length_b 7.56320000
_cell_length_c 6.97645000
_cell_angle_alpha 133.24101000
_cell_angle_beta 79.89813000
_cell_angle_gamma 99.35207000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 92.62767964
_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 0.02801512 0.14082035 0.71067324 1
C C1 1 0.22362623 0.25120141 0.42542546 1
C C2 1 0.28608512 0.69344734 0.74484271 1
C C3 1 0.31518585 0.24330099 0.23099915 1
C C4 1 0.87503168 0.27084780 0.14030580 1
C C5 1 0.61514916 0.66168732 1.05651541 1
C C6 1 0.39899819 0.66162689 0.48583407 1
C C7 1 -0.05831764 0.57237804 0.31333965 1
C C8 1 -0.08384603 0.05017272 0.84050837 1
C C9 1 1.06045374 0.64388156 0.14559993 1
C C10 1 0.38190005 0.90220500 0.76034192 1
C C11 1 0.68315058 0.31346816 0.57094679 1
C C12 1 0.57440260 0.19550483 0.67060825 1
C C13 1 0.71996606 0.61936980 0.80201334 1
| -154.090196 |
7,567 | C-34609-1384-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52746000
_cell_length_b 4.29630000
_cell_length_c 5.39949000
_cell_angle_alpha 121.02149000
_cell_angle_beta 111.01401000
_cell_angle_gamma 85.04201000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.54800572
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.23447314 1.08450886 0.55227059 1
C C1 1 0.01291456 0.41118811 0.52598729 1
C C2 1 0.63336938 0.28201052 0.20399852 1
C C3 1 1.04740797 0.37797467 0.08439055 1
C C4 1 0.47162306 0.87925576 1.07441536 1
C C5 1 0.09220627 0.74955300 0.75258053 1
C C6 1 0.05707200 0.78274584 0.19378195 1
C C7 1 0.87039463 0.07586234 0.72559611 1
| -154.06917 |
889 | C-170352-5915-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46985000
_cell_length_b 3.23694000
_cell_length_c 5.18646000
_cell_angle_alpha 89.15589000
_cell_angle_beta 90.00701000
_cell_angle_gamma 67.48125000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.29809035
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.87250749 0.79683081 0.30692285 1
C C1 1 -0.13419829 0.81009359 0.86876067 1
C C2 1 0.68741827 0.16486220 0.08841969 1
C C3 1 1.04800400 0.44231380 1.08922413 1
C C4 1 0.36616275 0.80979274 0.71601785 1
C C5 1 0.37270169 0.79694196 0.45979672 1
| -154.261852 |
9,068 | C-126185-1493-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49130000
_cell_length_b 4.35330000
_cell_length_c 3.59330000
_cell_angle_alpha 95.67926000
_cell_angle_beta 69.70304000
_cell_angle_gamma 106.60828000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.02603936
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.22818796 0.79244951 0.61252004 1
C C1 1 0.41007822 0.41650953 0.87185708 1
C C2 1 0.51755364 0.99838742 0.24239116 1
C C3 1 1.12307897 0.21085048 0.24266234 1
C C4 1 0.59954407 0.79280200 0.87142242 1
C C5 1 0.04006263 0.41649677 0.61277267 1
| -154.196617 |
2,017 | C-172951-5413-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64114000
_cell_length_b 3.49455000
_cell_length_c 5.70934000
_cell_angle_alpha 99.85157000
_cell_angle_beta 90.00574000
_cell_angle_gamma 121.43693000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.72322542
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.17255426 0.29115610 0.16747285 1
C C1 1 1.03344151 0.63644681 0.87595576 1
C C2 1 0.83688808 0.90720270 -0.03099117 1
C C3 1 0.32474259 0.78608080 0.67204470 1
C C4 1 0.38484091 0.71612549 0.06734183 1
C C5 1 0.78197786 1.11985599 0.77035051 1
C C6 1 -0.09902298 0.37119771 0.35875248 1
C C7 1 0.43337084 0.10030326 0.26566209 1
C C8 1 1.04299679 1.22246734 0.56265606 1
C C9 1 0.16615643 0.88863020 0.46424078 1
| -154.130789 |
2,497 | C-148234-7928-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47923000
_cell_length_b 4.25729000
_cell_length_c 9.14847000
_cell_angle_alpha 82.66794000
_cell_angle_beta 74.26528000
_cell_angle_gamma 89.94870000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.12446823
_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 0.30451894 0.63349350 0.10369496 1
C C1 1 0.63309228 0.92578947 0.27441137 1
C C2 1 0.01920607 0.39560521 0.89348115 1
C C3 1 0.53617124 0.91723198 0.87632957 1
C C4 1 0.42814145 0.21045884 0.48804085 1
C C5 1 1.34750092 0.51387067 0.56664759 1
C C6 1 0.14616210 0.44534651 0.26275910 1
C C7 1 0.59699539 0.25893417 0.31376002 1
C C8 1 0.79794097 0.84643689 0.10991605 1
C C9 1 0.86106128 1.03339054 0.55545515 1
C C10 1 0.95857026 0.04084668 0.95298319 1
C C11 1 0.47390090 0.56219379 0.93694973 1
C C12 1 0.69628560 0.11260882 0.71964939 1
C C13 1 0.18975915 0.32570289 0.72573567 1
C C14 1 1.06621085 0.74880708 0.34170008 1
C C15 1 0.89628258 0.70021658 0.51623682 1
| -154.362352 |
3,904 | C-28262-8273-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43210000
_cell_length_b 4.58793000
_cell_length_c 4.73309000
_cell_angle_alpha 87.02553000
_cell_angle_beta 104.06433000
_cell_angle_gamma 121.08605000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.70064658
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.94492496 1.06367511 1.01452042 1
C C1 1 0.16691868 0.50832780 0.56957499 1
C C2 1 0.50021524 0.17498492 0.90289848 1
C C3 1 -0.16641081 0.84168166 0.23625876 1
C C4 1 0.61155101 0.39697836 0.68116014 1
C C5 1 0.27822152 0.73033222 0.34784391 1
| -154.461446 |
8,587 | C-141063-6212-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45862000
_cell_length_b 3.39155000
_cell_length_c 5.96621000
_cell_angle_alpha 108.20442000
_cell_angle_beta 102.03104000
_cell_angle_gamma 110.96327000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.15572254
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.40559199 0.31104805 0.88931449 1
C C1 1 0.87665341 0.38237596 0.76198231 1
C C2 1 0.01750410 0.06297070 0.35937730 1
C C3 1 0.24189829 0.91739112 0.95570894 1
C C4 1 0.77230071 0.84761432 0.08368454 1
C C5 1 0.63276461 0.16888505 0.48615172 1
| -154.146702 |
7,743 | C-34631-1494-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43071000
_cell_length_b 3.29671000
_cell_length_c 8.30838000
_cell_angle_alpha 109.23601000
_cell_angle_beta 92.18798000
_cell_angle_gamma 108.76454000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.74075877
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.40705282 0.47215626 0.40543643 1
C C1 1 0.99117711 0.64019294 0.48866300 1
C C2 1 0.65705282 0.97215626 0.15543643 1
C C3 1 -0.09294718 0.47215626 0.90543643 1
C C4 1 0.74117711 0.14019294 0.73866300 1
C C5 1 0.15705282 0.97215626 0.65543643 1
C C6 1 0.49117711 0.64019294 -0.01133700 1
C C7 1 0.24117711 1.14019294 0.23866300 1
| -154.445148 |
8,486 | C-90837-7402-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54391000
_cell_length_b 5.21291000
_cell_length_c 5.56999000
_cell_angle_alpha 126.13848000
_cell_angle_beta 91.48627000
_cell_angle_gamma 113.38497000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.42934985
_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 0.69372660 0.81677305 0.75366655 1
C C1 1 0.33534274 0.47642859 0.92263561 1
C C2 1 0.33176113 0.65006609 0.25288969 1
C C3 1 0.58932210 0.57094087 0.40299832 1
C C4 1 0.94060495 1.28543468 0.42623805 1
C C5 1 0.24243656 0.60307392 0.77066631 1
C C6 1 0.88135833 0.43748832 0.25989879 1
C C7 1 0.49006519 1.07280833 0.43311466 1
C C8 1 0.58057357 0.11987401 -0.08460985 1
C C9 1 0.12937139 0.90635372 0.93258024 1
C C10 1 0.23292546 0.15208574 0.28304172 1
C C11 1 0.48718509 0.24623918 0.76332681 1
| -154.103448 |
6,975 | C-134189-3129-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48272000
_cell_length_b 5.74564000
_cell_length_c 4.82490000
_cell_angle_alpha 89.97619000
_cell_angle_beta 89.99512000
_cell_angle_gamma 102.44791000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.20835783
_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 0.56250193 0.47478223 0.46985098 1
C C1 1 0.98832480 0.32617326 0.87220515 1
C C2 1 0.34726645 1.03441205 0.14013683 1
C C3 1 -0.07596305 0.19005572 0.14020681 1
C C4 1 0.68350423 0.70696921 0.31091184 1
C C5 1 1.25670646 0.85407896 0.90738995 1
C C6 1 0.98857602 0.32637902 0.40741967 1
C C7 1 0.56231051 0.47464876 0.81101917 1
C C8 1 0.68330048 0.70673206 0.96992120 1
C C9 1 0.32108788 0.98995503 0.64022258 1
C C10 1 0.89827210 0.14635495 0.64035173 1
C C11 1 0.25682879 0.85432833 0.37220299 1
| -154.440963 |
8,918 | C-53812-2634-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67559000
_cell_length_b 4.40043000
_cell_length_c 4.89754000
_cell_angle_alpha 85.74605000
_cell_angle_beta 85.06492000
_cell_angle_gamma 62.52016000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.96242982
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.73576512 0.89991660 0.42064316 1
C C1 1 0.46737486 0.67550485 0.10011307 1
C C2 1 -0.08135308 0.14064561 0.36120008 1
C C3 1 0.36639748 0.87193417 0.35784065 1
C C4 1 0.78327974 0.33910921 0.10153433 1
C C5 1 0.81082469 0.36538348 0.60504022 1
C C6 1 0.36274573 0.63384942 0.60847951 1
C C7 1 -0.05138527 0.16718782 -0.13543512 1
C C8 1 0.99173743 0.60721909 0.54978901 1
C C9 1 0.26314261 0.83038174 -0.13375031 1
| -154.140583 |
4,751 | C-91032-4468-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46329000
_cell_length_b 5.84213000
_cell_length_c 11.14921000
_cell_angle_alpha 95.48740000
_cell_angle_beta 83.51686000
_cell_angle_gamma 90.33612000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 158.68813085
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.70287582 1.01014430 1.04821474 1
C C1 1 -0.24726652 0.59575436 0.93599497 1
C C2 1 0.96240280 0.28171488 0.48000955 1
C C3 1 0.36673095 0.24962653 0.67051717 1
C C4 1 1.11915369 0.84494858 0.21467035 1
C C5 1 0.68953973 0.54952110 0.06936116 1
C C6 1 0.49276923 0.30212615 0.41895639 1
C C7 1 0.46945235 0.78169314 0.51678527 1
C C8 1 0.75959217 0.85065898 0.93414082 1
C C9 1 0.89619541 0.25340311 0.60800626 1
C C10 1 0.28969471 0.53139281 0.85923586 1
C C11 1 0.65427170 0.82231011 0.14352256 1
C C12 1 0.52820668 0.82551400 0.39882426 1
C C13 1 0.17113625 0.41162320 0.10144053 1
C C14 1 0.29583966 0.90482697 0.86540441 1
C C15 1 0.87982410 0.71643567 0.69505442 1
C C16 1 0.34464894 0.71534614 0.76427669 1
C C17 1 0.30640846 0.29643737 0.80395805 1
C C18 1 0.21231981 0.16476524 0.02969881 1
C C19 1 0.56171690 0.34648470 0.29305671 1
C C20 1 -0.06107264 0.75627992 0.57805201 1
C C21 1 0.28590665 0.14889794 0.88653400 1
C C22 1 0.09378774 0.37044415 0.23357767 1
C C23 1 0.05905541 0.84099177 0.33607795 1
| -154.191633 |
5,345 | C-92124-4005-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47515000
_cell_length_b 3.72206000
_cell_length_c 4.24616000
_cell_angle_alpha 64.06604000
_cell_angle_beta 89.99950000
_cell_angle_gamma 89.98739000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.17913947
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.68705771 0.66884572 0.13444390 1
C C1 1 0.68702600 0.82538856 0.41245610 1
C C2 1 0.18701319 0.87097631 0.91178574 1
C C3 1 0.18702529 0.71405744 0.63389247 1
C C4 1 1.18711620 0.27970400 0.91142323 1
C C5 1 -0.31298698 0.26000777 0.13476526 1
| -154.287665 |
2,350 | C-148256-2422-56 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50712000
_cell_length_b 4.23745000
_cell_length_c 5.21008000
_cell_angle_alpha 53.72124000
_cell_angle_beta 73.51947000
_cell_angle_gamma 87.88174000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.98984787
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.37511627 1.11041516 0.96491461 1
C C1 1 0.14184498 0.05190202 0.25362735 1
C C2 1 0.85127287 0.19933167 0.39886337 1
C C3 1 0.62167717 0.48921620 0.34203909 1
C C4 1 0.14173305 0.72474666 0.58128796 1
C C5 1 0.61576520 0.81212196 0.01582349 1
C C6 1 0.85073448 0.87178414 0.72689181 1
C C7 1 0.37094658 0.43467478 0.63850872 1
| -154.071884 |
466 | C-184072-584-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44829000
_cell_length_b 3.50068000
_cell_length_c 7.59932000
_cell_angle_alpha 100.07855000
_cell_angle_beta 90.01253000
_cell_angle_gamma 110.52058000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.92323205
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.60139116 0.30826186 0.13361608 1
C C1 1 0.18506253 0.47578766 1.04655062 1
C C2 1 0.83885909 0.78817665 0.45852027 1
C C3 1 0.21809131 0.54736484 0.71800396 1
C C4 1 0.69298306 0.49592771 0.60320961 1
C C5 1 0.48262541 0.07784706 0.45840779 1
C C6 1 0.42915217 0.96837374 0.84133586 1
C C7 1 0.39132901 0.89380801 0.02762726 1
C C8 1 0.63265689 0.37665175 0.32838824 1
C C9 1 0.06344557 0.23779561 0.84465301 1
| -154.081307 |
7,978 | C-113048-91-61 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44238000
_cell_length_b 6.42816000
_cell_length_c 6.71418000
_cell_angle_alpha 49.08752000
_cell_angle_beta 79.56399000
_cell_angle_gamma 78.89013000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 77.95375981
_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 0.19362572 0.26419768 0.80365390 1
C C1 1 0.54552886 -0.16119415 0.51064503 1
C C2 1 -0.24434973 0.58236281 0.36071365 1
C C3 1 0.45453938 0.35400376 0.19828385 1
C C4 1 0.89415067 0.82756953 0.82785536 1
C C5 1 0.65051728 0.88951092 0.25735671 1
C C6 1 1.01388065 0.27560589 0.15996877 1
C C7 1 0.32438684 0.56033221 0.24384105 1
C C8 1 0.71072340 0.37078303 0.66529087 1
C C9 1 0.13517586 0.07334563 0.10595240 1
C C10 1 0.35746854 0.77729358 -0.04643022 1
C C11 1 0.99331553 0.84473153 0.60840425 1
| -154.132457 |
1,299 | C-41298-1814-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45671000
_cell_length_b 2.53213000
_cell_length_c 6.40469000
_cell_angle_alpha 97.92910000
_cell_angle_beta 89.19123000
_cell_angle_gamma 90.28692000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.45668807
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.48778212 -0.04991259 0.15980464 1
C C1 1 0.99983739 0.64495249 0.60132033 1
C C2 1 0.48422520 0.84376346 0.92865811 1
C C3 1 0.49840470 0.48563536 0.26365452 1
C C4 1 0.50377526 0.58373102 0.49435933 1
C C5 1 -0.01186007 -0.22221885 0.82273806 1
| -154.076728 |
2,801 | C-73635-4417-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46771000
_cell_length_b 4.26100000
_cell_length_c 7.77127000
_cell_angle_alpha 110.99339000
_cell_angle_beta 118.45176000
_cell_angle_gamma 90.00480000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.60823889
_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 0.52698325 0.76552776 0.15890905 1
C C1 1 0.32282048 1.03646049 0.07243319 1
C C2 1 0.69158548 -0.07371006 0.50813921 1
C C3 1 0.51652911 0.37447816 0.82747808 1
C C4 1 1.17917518 0.35456223 0.39930061 1
C C5 1 0.96583790 0.87924502 0.83445601 1
C C6 1 0.89439652 0.54141339 0.07969375 1
C C7 1 0.02816363 -0.01110031 0.39910048 1
C C8 1 0.94131204 0.25688503 0.15835584 1
C C9 1 0.84235535 0.56097901 0.50831143 1
C C10 1 -0.08945913 0.15040236 0.74818085 1
C C11 1 0.32648357 0.65890363 0.74891298 1
| -154.296873 |
3,312 | C-13688-7681-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50282000
_cell_length_b 7.15258000
_cell_length_c 4.28092000
_cell_angle_alpha 69.13245000
_cell_angle_beta 87.04298000
_cell_angle_gamma 72.39830000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.12033745
_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 0.59897372 0.26536339 0.18866786 1
C C1 1 0.19022455 0.62364863 0.46977726 1
C C2 1 0.40964964 0.02583363 0.72891632 1
C C3 1 0.40026866 0.24783067 0.54044639 1
C C4 1 0.85560872 0.02996006 0.23549738 1
C C5 1 1.21011011 0.40141635 0.65325938 1
C C6 1 0.43015945 0.94357520 0.44655831 1
C C7 1 0.01879774 0.38148811 0.00513049 1
C C8 1 0.74688309 0.61920057 -0.03682732 1
C C9 1 0.62338715 0.70969153 0.58347426 1
C C10 1 0.17232246 0.69601215 0.09141925 1
C C11 1 0.96079952 0.95009950 0.94501373 1
| -154.193428 |
411 | C-75997-4752-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.59492000
_cell_length_b 5.21617000
_cell_length_c 4.34037000
_cell_angle_alpha 113.97816000
_cell_angle_beta 92.18570000
_cell_angle_gamma 103.35924000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.64741980
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.09381956 0.76971653 -0.13630060 1
C C1 1 0.17658195 0.30001984 0.46868613 1
C C2 1 0.05918643 1.05095909 0.52336614 1
C C3 1 0.92487470 0.76975847 0.22246706 1
C C4 1 0.05097097 0.05100830 0.84425945 1
C C5 1 0.31245056 0.58107451 0.76947578 1
C C6 1 0.18463391 0.29993076 0.14781347 1
C C7 1 0.33120294 0.58106800 0.12802207 1
| -154.073968 |
2,092 | C-13655-7913-59 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35147000
_cell_length_b 4.58171000
_cell_length_c 3.40570000
_cell_angle_alpha 89.19894000
_cell_angle_beta 92.08321000
_cell_angle_gamma 111.48858000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.62885865
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.34977929 0.01163052 0.33427615 1
C C1 1 0.01515531 0.01161196 0.00135615 1
C C2 1 0.65182986 0.61585670 0.51425196 1
C C3 1 0.57498190 0.79726072 0.16799603 1
C C4 1 0.67533147 0.29674528 0.52412444 1
C C5 1 0.08659914 0.82129327 0.66798234 1
C C6 1 0.31548246 0.61589486 0.82194177 1
C C7 1 0.97397096 0.29648050 0.81114226 1
| -154.197989 |
2,690 | C-176648-5645-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47880000
_cell_length_b 2.47824000
_cell_length_c 6.31145000
_cell_angle_alpha 78.70350000
_cell_angle_beta 90.02549000
_cell_angle_gamma 120.04026000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.69500663
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.49095687 0.80935657 0.61317995 1
C C1 1 0.71331364 0.25523641 -0.05538009 1
C C2 1 0.18606709 0.19945667 0.52976080 1
C C3 1 0.27015300 0.36847664 0.27898396 1
C C4 1 0.63093608 1.09038666 0.19551174 1
C C5 1 0.40763192 0.64357637 0.86094204 1
| -154.528723 |
1,057 | C-152571-7702-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72990000
_cell_length_b 5.13123000
_cell_length_c 3.72458000
_cell_angle_alpha 96.46015000
_cell_angle_beta 104.70329000
_cell_angle_gamma 96.59348000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.74580821
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.63743407 0.09439472 0.83104247 1
C C1 1 0.37526878 0.09423195 0.09099171 1
C C2 1 0.53764467 0.25183060 0.49286666 1
C C3 1 0.22554749 0.81821539 0.10516798 1
C C4 1 0.92577457 0.68486372 0.80836772 1
C C5 1 0.20134754 0.41005638 0.39509993 1
C C6 1 0.03836489 0.25217695 0.99257166 1
C C7 1 0.65107552 0.81850133 0.68081911 1
C C8 1 -0.06038869 0.40992672 0.65469649 1
C C9 1 0.35541466 0.68502264 0.38027836 1
| -154.08256 |
9,789 | C-130268-503-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49418000
_cell_length_b 3.96922000
_cell_length_c 10.74000000
_cell_angle_alpha 76.96313000
_cell_angle_beta 96.32187000
_cell_angle_gamma 87.92908000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 102.75069153
_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 0.80156528 0.92030045 0.85395628 1
C C1 1 1.04182375 0.41791597 0.27496107 1
C C2 1 0.88492594 0.10666227 -0.03132846 1
C C3 1 0.80848020 0.66759572 0.51442454 1
C C4 1 0.57418135 0.18799216 0.72350397 1
C C5 1 0.53821672 0.94152824 0.26304726 1
C C6 1 0.51481827 0.31608998 0.21254104 1
C C7 1 0.38516249 0.34562788 0.96691915 1
C C8 1 1.02917462 0.11798739 0.64803564 1
C C9 1 -0.07935957 0.73643735 0.64665972 1
C C10 1 0.44564763 0.53668462 0.07699596 1
C C11 1 0.09777821 0.19276925 0.40985114 1
C C12 1 0.62528248 -0.03748289 0.40657634 1
C C13 1 0.01397499 0.34992203 0.51702667 1
C C14 1 0.35493793 0.67466236 0.85289676 1
C C15 1 0.02017200 0.78944323 0.22442379 1
C C16 1 0.45190987 0.57158205 0.72234552 1
C C17 1 -0.05535976 0.77277853 0.07958941 1
| -154.150029 |
7,012 | C-170335-8559-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51854000
_cell_length_b 3.31865000
_cell_length_c 3.51696000
_cell_angle_alpha 90.00581000
_cell_angle_beta 120.00737000
_cell_angle_gamma 90.00112000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.56229203
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.73205462 0.27723950 0.25708240 1
C C1 1 0.03617483 0.60942348 0.25677337 1
C C2 1 0.80465029 0.77723262 0.79345748 1
C C3 1 0.50007368 0.10945357 0.79370954 1
C C4 1 0.50013123 0.44399354 0.48871961 1
C C5 1 1.03620426 0.94401819 0.56156890 1
| -154.411923 |
2,607 | C-189742-1338-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52316000
_cell_length_b 2.43893000
_cell_length_c 14.38618000
_cell_angle_alpha 80.23076000
_cell_angle_beta 79.99228000
_cell_angle_gamma 89.93453000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 85.88191063
_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 0.46121795 0.30058671 0.62703082 1
C C1 1 0.84030659 0.67934694 0.75011749 1
C C2 1 0.58497815 -0.07032819 1.00283704 1
C C3 1 0.74235304 0.58352951 0.84810437 1
C C4 1 0.68982988 0.03290043 0.89951934 1
C C5 1 0.02507045 0.86634926 0.06358803 1
C C6 1 0.89793870 0.23595112 0.69190458 1
C C7 1 0.86513410 0.20237970 0.22253492 1
C C8 1 0.81280396 0.65003314 0.27380558 1
C C9 1 0.15045909 0.49003108 0.43572389 1
C C10 1 0.70674259 0.54635194 0.37811600 1
C C11 1 0.08446950 0.92524965 0.50205958 1
C C12 1 0.96487627 0.30368175 0.12425750 1
C C13 1 0.52358371 0.86405887 0.56396416 1
| -154.112636 |
640 | C-152595-6978-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42634000
_cell_length_b 3.58078000
_cell_length_c 6.41692000
_cell_angle_alpha 104.54648000
_cell_angle_beta 100.98021000
_cell_angle_gamma 119.80543000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.40077127
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.05682638 0.57472454 0.83854281 1
C C1 1 0.72346944 0.57463681 0.17185291 1
C C2 1 0.39056528 0.57510138 0.50532197 1
C C3 1 0.61258218 0.57504004 0.94980793 1
C C4 1 0.27967802 0.57550462 0.28327699 1
C C5 1 -0.05367892 0.57541688 0.61658709 1
| -154.435433 |
7,137 | C-189730-9377-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47839000
_cell_length_b 2.47851000
_cell_length_c 6.31300000
_cell_angle_alpha 78.67988000
_cell_angle_beta 78.69128000
_cell_angle_gamma 59.97746000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.70318728
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.67679460 0.17644876 0.38778227 1
C C1 1 0.89946461 0.39852292 0.71862020 1
C C2 1 0.81444328 0.31469345 -0.03053081 1
C C3 1 0.59442586 0.09347057 0.63535885 1
C C4 1 0.37093449 0.87075111 0.30408771 1
C C5 1 0.45347425 -0.04637230 0.05308800 1
| -154.52972 |
2,333 | C-142748-3187-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48321000
_cell_length_b 4.72121000
_cell_length_c 6.27161000
_cell_angle_alpha 73.39975000
_cell_angle_beta 78.56931000
_cell_angle_gamma 74.72527000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.36964341
_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 0.83374856 0.24773306 0.14051995 1
C C1 1 0.93550420 -0.08212471 0.27080973 1
C C2 1 0.54337686 0.14257737 0.82830965 1
C C3 1 0.65379884 0.80450195 -0.05755126 1
C C4 1 0.11590709 0.72637320 0.09846347 1
C C5 1 0.39997026 0.63311659 0.62153164 1
C C6 1 0.37101698 -0.10158758 0.41872587 1
C C7 1 0.93864783 0.28174406 0.89966039 1
C C8 1 0.18343893 0.23256929 0.46078342 1
C C9 1 0.59110140 0.29896695 0.57849639 1
C C10 1 0.22739304 0.38826403 0.21121059 1
C C11 1 0.83641112 0.61206999 0.77044006 1
| -154.417972 |
7,556 | C-136214-3679-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47265000
_cell_length_b 3.40691000
_cell_length_c 9.00178000
_cell_angle_alpha 108.47617000
_cell_angle_beta 90.03655000
_cell_angle_gamma 111.26250000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.45190972
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.31320406 0.67435688 0.48839316 1
C C1 1 0.59470345 0.23959482 0.06487324 1
C C2 1 0.21650360 0.48182438 0.31634558 1
C C3 1 0.67583878 0.39964654 0.23726148 1
C C4 1 0.18264020 0.41187272 0.61027785 1
C C5 1 0.80713974 0.66271972 0.68898076 1
C C6 1 0.89241941 0.83672075 0.86430358 1
C C7 1 0.93931606 -0.07568186 0.56745175 1
C C8 1 0.14090375 0.33407136 0.98543661 1
C C9 1 0.34484954 0.74032719 -0.05619541 1
| -154.129146 |
3,849 | C-106846-6379-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48456000
_cell_length_b 3.82307000
_cell_length_c 5.22520000
_cell_angle_alpha 98.69974000
_cell_angle_beta 90.03380000
_cell_angle_gamma 71.04261000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.33761942
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.61097841 0.11856761 0.62805156 1
C C1 1 0.94516724 0.44943930 0.02069866 1
C C2 1 0.72961895 0.87754882 0.07836410 1
C C3 1 0.55536158 0.22715823 0.91474585 1
C C4 1 0.18394843 -0.02862822 0.24349832 1
C C5 1 0.22138196 0.89617654 0.52291727 1
C C6 1 -0.01772406 0.37476294 0.30042029 1
C C7 1 0.43670810 0.46831758 0.46504055 1
| -154.224479 |
2,825 | C-41270-7708-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43066000
_cell_length_b 3.14925000
_cell_length_c 5.75426000
_cell_angle_alpha 92.81255000
_cell_angle_beta 100.15959000
_cell_angle_gamma 93.77496000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.18008665
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.57989633 0.83301545 0.73810940 1
C C1 1 0.80232293 0.27297259 0.18401246 1
C C2 1 0.24664451 0.16433148 0.07197680 1
C C3 1 0.91338096 0.49328473 0.40637092 1
C C4 1 0.13551214 0.94314460 0.84980018 1
C C5 1 0.46888834 0.60306494 0.51796354 1
| -154.461619 |
550 | C-126155-7469-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43231000
_cell_length_b 4.49919000
_cell_length_c 4.12470000
_cell_angle_alpha 96.09702000
_cell_angle_beta 89.19395000
_cell_angle_gamma 105.06750000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.33563931
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.54189876 0.21371006 0.15673129 1
C C1 1 0.09635774 0.32345596 1.04280114 1
C C2 1 0.20888532 0.54753892 0.82367432 1
C C3 1 0.42974122 0.98956983 0.37582305 1
C C4 1 0.87485712 0.87901326 0.48798906 1
C C5 1 0.76373314 0.65800667 0.71129843 1
| -154.457452 |
1,167 | C-92156-5607-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47738000
_cell_length_b 2.47778000
_cell_length_c 6.31065000
_cell_angle_alpha 90.01866000
_cell_angle_beta 101.38106000
_cell_angle_gamma 59.94109000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.64599101
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.79310543 1.03025648 0.72858979 1
C C1 1 0.85092165 0.50300470 0.31432488 1
C C2 1 0.40400445 0.72443781 0.64481017 1
C C3 1 0.23938236 -0.19215609 0.39734393 1
C C4 1 -0.04067812 0.94941333 0.97967521 1
C C5 1 0.68277182 0.58824517 0.06350842 1
| -154.522994 |
796 | C-96686-8751-56 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42688000
_cell_length_b 4.87124000
_cell_length_c 4.22005000
_cell_angle_alpha 90.52189000
_cell_angle_beta 90.01933000
_cell_angle_gamma 60.08468000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.23972046
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.62950852 0.83572005 1.05235529 1
C C1 1 0.22250209 0.24416687 0.45978937 1
C C2 1 0.28212958 0.18401096 0.11135354 1
C C3 1 0.63446928 0.33141347 0.96425765 1
C C4 1 0.69563506 0.27094971 0.61558779 1
C C5 1 0.28577397 0.67984143 0.02452176 1
| -154.316409 |
2,679 | C-107752-5318-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46330000
_cell_length_b 5.59855000
_cell_length_c 6.35031000
_cell_angle_alpha 105.50540000
_cell_angle_beta 119.06521000
_cell_angle_gamma 96.37501000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.68027456
_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 0.44326509 0.76902330 0.47673483 1
C C1 1 0.92392166 0.74798355 0.76680628 1
C C2 1 0.35257013 0.23482525 0.39457282 1
C C3 1 0.06707973 0.14732795 0.10059743 1
C C4 1 0.52158418 0.06251067 0.56355938 1
C C5 1 0.23300550 0.43403674 0.07721121 1
C C6 1 0.74746702 0.61407779 0.35349876 1
C C7 1 0.96898608 0.40839881 0.47590550 1
C C8 1 0.53195240 0.42470561 0.91899945 1
C C9 1 0.23052396 0.14389597 0.73749440 1
C C10 1 0.37010191 0.58929079 0.75656221 1
C C11 1 0.33999895 0.02328827 -0.05427437 1
| -154.102614 |
2,985 | C-150711-178-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43580000
_cell_length_b 7.34733000
_cell_length_c 9.62004000
_cell_angle_alpha 63.29858000
_cell_angle_beta 75.33071000
_cell_angle_gamma 99.47977000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 140.85618956
_cell_formula_units_Z 22
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.19475031 0.19795354 0.07746399 1
C C1 1 0.31806367 1.01482843 0.35977659 1
C C2 1 1.46103115 0.65478433 0.53652198 1
C C3 1 0.02746393 0.33341820 0.81152129 1
C C4 1 0.12803817 0.77415647 0.42906467 1
C C5 1 0.36656705 0.45171204 0.53218553 1
C C6 1 0.46700490 0.82297733 0.11084176 1
C C7 1 0.79332879 0.23015735 0.99399361 1
C C8 1 1.23636354 0.86570419 0.86428096 1
C C9 1 0.62456125 0.42738417 0.26193347 1
C C10 1 0.60153267 0.55211689 0.34609220 1
C C11 1 0.10223163 0.34862099 0.24396983 1
C C12 1 0.64170412 0.07214137 0.56683228 1
C C13 1 0.09843664 0.24327789 0.69714098 1
C C14 1 0.70579535 0.76599212 0.84534588 1
C C15 1 0.22215382 0.69902117 0.29710525 1
C C16 1 1.05189820 0.83929085 0.03246736 1
C C17 1 0.71673486 0.64724898 0.77468194 1
C C18 1 0.23145048 0.57765373 0.72535906 1
C C19 1 -0.01959367 0.13318796 0.25661143 1
C C20 1 0.51666556 0.10691084 0.70997814 1
C C21 1 0.18975450 1.04818384 0.50671610 1
| -154.111742 |
8,247 | C-80168-1847-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48711000
_cell_length_b 4.06305000
_cell_length_c 4.69366000
_cell_angle_alpha 105.99248000
_cell_angle_beta 89.97242000
_cell_angle_gamma 90.02428000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.59494486
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.95128408 0.73047422 0.36071891 1
C C1 1 0.45114715 0.15795311 0.13174788 1
C C2 1 0.45118210 0.50628960 0.36587698 1
C C3 1 0.45124623 0.16585420 0.78333145 1
C C4 1 0.45080396 0.49855951 0.71417038 1
C C5 1 -0.04881172 0.96479324 0.66901940 1
C C6 1 0.95082007 0.69979943 0.82810664 1
C C7 1 0.95108263 0.93225609 0.13645626 1
| -154.36619 |
5,876 | C-92126-8113-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09788000
_cell_length_b 2.43128000
_cell_length_c 8.09537000
_cell_angle_alpha 99.00814000
_cell_angle_beta 120.44134000
_cell_angle_gamma 112.72588000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.46832760
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.39472412 0.83093136 0.62663941 1
C C1 1 0.06441407 0.83257538 0.95976982 1
C C2 1 0.61713001 0.49692571 0.73759270 1
C C3 1 0.95831393 0.50094259 0.40378092 1
C C4 1 0.73710175 -0.16458810 0.29259997 1
C C5 1 0.29086241 0.50053915 0.07042788 1
| -154.458206 |
6,595 | C-177238-3489-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53357000
_cell_length_b 3.76652000
_cell_length_c 5.04995000
_cell_angle_alpha 89.96730000
_cell_angle_beta 89.72921000
_cell_angle_gamma 89.94030000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.18979827
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.61999324 0.24788787 0.98641638 1
C C1 1 0.11904105 0.22530874 0.42300349 1
C C2 1 0.11712790 0.74331620 1.14582656 1
C C3 1 0.61968825 0.85001359 0.98581913 1
C C4 1 1.11720239 0.35442887 1.14615616 1
C C5 1 0.62125044 0.54682117 0.77818425 1
C C6 1 0.11888674 0.86863431 0.42300234 1
C C7 1 0.12223249 0.54613004 0.60850809 1
| -154.126011 |
6,241 | C-72750-6436-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06612000
_cell_length_b 2.42904000
_cell_length_c 6.09561000
_cell_angle_alpha 86.95409000
_cell_angle_beta 98.16731000
_cell_angle_gamma 72.84600000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.72163234
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.15190258 0.45782853 1.01414412 1
C C1 1 0.40233201 0.68118487 0.56950072 1
C C2 1 0.06897713 0.34785321 0.23617080 1
C C3 1 0.73576629 0.01449114 0.90281806 1
C C4 1 0.51474254 1.12449687 0.68081420 1
C C5 1 1.18130826 0.79119060 0.34749686 1
| -154.446573 |
3,841 | C-80180-6260-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46803000
_cell_length_b 4.26007000
_cell_length_c 6.53221000
_cell_angle_alpha 76.93024000
_cell_angle_beta 100.89106000
_cell_angle_gamma 89.98026000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.62878774
_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 0.76762483 0.36161045 0.79033446 1
C C1 1 0.08548073 0.94553978 0.54457002 1
C C2 1 0.20297811 0.86413036 0.78245651 1
C C3 1 0.31883379 0.50702113 0.86861177 1
C C4 1 0.64101069 0.44771049 0.53790519 1
C C5 1 0.53185190 0.81122281 0.45881980 1
C C6 1 0.73364545 0.99871244 0.86786442 1
C C7 1 1.11534304 0.30343688 0.45831333 1
C C8 1 1.13211331 0.31870927 0.21798838 1
C C9 1 0.57735314 0.49035627 0.10906302 1
C C10 1 0.72823651 0.85576134 0.10897292 1
C C11 1 0.28378500 -0.04665291 0.21788739 1
| -154.298088 |
6,986 | C-40118-1783-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85548000
_cell_length_b 3.48551000
_cell_length_c 4.82179000
_cell_angle_alpha 110.75090000
_cell_angle_beta 125.25471000
_cell_angle_gamma 97.96159000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.20712112
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.01597772 0.68050654 0.30449464 1
C C1 1 0.42207373 0.08458150 0.51854815 1
C C2 1 0.07667455 0.73926406 0.86444622 1
C C3 1 0.80211550 0.46575303 0.89891635 1
C C4 1 0.86351711 0.52409850 0.45876319 1
C C5 1 0.45744510 0.12000646 0.24472165 1
| -154.123078 |
1,445 | C-47644-8979-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43892000
_cell_length_b 4.69142000
_cell_length_c 4.69035000
_cell_angle_alpha 112.78216000
_cell_angle_beta 74.82100000
_cell_angle_gamma 105.19620000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.96827732
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.53507946 0.68053872 0.79449158 1
C C1 1 1.19250143 0.20070607 1.00024724 1
C C2 1 0.68926743 0.62701570 0.43402392 1
C C3 1 0.38002565 0.31953748 0.73956126 1
C C4 1 1.13589453 0.41338833 0.32412558 1
C C5 1 0.93316897 0.21142412 0.52662215 1
C C6 1 0.87728358 -0.11253919 0.31522994 1
C C7 1 0.03522624 0.85759835 0.97188852 1
| -154.166414 |
5,754 | C-130546-1595-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47787000
_cell_length_b 4.94810000
_cell_length_c 7.29835000
_cell_angle_alpha 81.22766000
_cell_angle_beta 75.75096000
_cell_angle_gamma 72.93054000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 82.59813613
_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 0.55509176 0.99742257 0.87740846 1
C C1 1 0.89450737 0.90590771 0.20790212 1
C C2 1 0.94647166 0.28745659 0.60444950 1
C C3 1 0.38580841 0.26133501 0.73704165 1
C C4 1 0.26400919 0.06572248 0.28250117 1
C C5 1 -0.03273097 0.02754287 0.00157389 1
C C6 1 0.83825772 0.58888854 0.50086062 1
C C7 1 0.17646777 0.75805241 0.57238207 1
C C8 1 0.20000633 0.36243254 0.17483822 1
C C9 1 1.11767782 0.04927831 0.48595103 1
C C10 1 0.98245063 0.60789636 0.28994124 1
C C11 1 0.90440478 0.74390629 -0.22049725 1
C C12 1 0.80436998 0.34255916 0.04724633 1
C C13 1 0.00792196 0.48195276 0.86226365 1
| -154.076481 |
2,284 | C-189726-6424-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05782000
_cell_length_b 4.78850000
_cell_length_c 4.42657000
_cell_angle_alpha 99.65836000
_cell_angle_beta 102.13584000
_cell_angle_gamma 130.64469000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.83697352
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33567318 0.14029721 0.45344149 1
C C1 1 0.95589012 0.75907875 0.45327518 1
C C2 1 0.91449760 0.41367236 0.76190885 1
C C3 1 -0.10771843 0.20079679 0.95518073 1
C C4 1 0.29715866 0.79434505 0.76148117 1
C C5 1 0.35877977 0.35327434 0.26004608 1
| -154.12257 |
1,031 | C-73631-2702-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02141000
_cell_length_b 4.04744000
_cell_length_c 3.84537000
_cell_angle_alpha 75.93583000
_cell_angle_beta 103.77854000
_cell_angle_gamma 105.82593000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.41195941
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.13198829 0.17837255 0.34639368 1
C C1 1 0.63199189 0.17836344 0.84639183 1
C C2 1 0.46370971 0.34708375 0.51570278 1
C C3 1 0.96370611 0.34709285 0.01570462 1
C C4 1 0.13198829 0.67837255 0.84639368 1
C C5 1 0.46370971 0.84708375 0.01570278 1
C C6 1 0.96370611 0.84709285 0.51570462 1
C C7 1 0.63199189 0.67836344 0.34639183 1
| -154.466419 |
2,980 | C-56512-1663-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48394000
_cell_length_b 2.53190000
_cell_length_c 7.91334000
_cell_angle_alpha 80.80462000
_cell_angle_beta 80.92804000
_cell_angle_gamma 89.97963000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.49783791
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.37106893 0.29653358 0.24159884 1
C C1 1 0.42986801 0.85355594 0.12696658 1
C C2 1 0.12731010 0.55445855 0.72909370 1
C C3 1 0.17993311 0.10645260 0.62456879 1
C C4 1 0.81768276 0.24406623 0.34615145 1
C C5 1 1.04035576 0.46398536 0.90694001 1
C C6 1 0.73252644 0.16014288 0.51722634 1
C C7 1 0.98811709 -0.08749033 1.00967819 1
| -154.156781 |
6,926 | C-107740-6840-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28787000
_cell_length_b 3.29223000
_cell_length_c 7.10415000
_cell_angle_alpha 101.53481000
_cell_angle_beta 100.71041000
_cell_angle_gamma 99.62996000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.34408444
_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 0.11018395 0.75813079 0.08774106 1
C C1 1 -0.10278632 0.08799772 0.20405921 1
C C2 1 0.25085394 0.93271979 0.71679221 1
C C3 1 0.92327514 0.60517409 0.71679920 1
C C4 1 0.65875165 0.36367951 0.52174084 1
C C5 1 0.51967987 0.18723644 0.89227682 1
C C6 1 0.47291465 0.11919040 0.08750170 1
C C7 1 0.26047317 0.45095782 0.20377020 1
C C8 1 0.84500396 0.51677208 0.89262495 1
C C9 1 0.29658450 1.00206014 0.52164720 1
C C10 1 0.51208938 0.67173841 0.40573210 1
C C11 1 0.87425721 1.03514181 0.40577410 1
| -154.25122 |
2,906 | C-34641-3163-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43176000
_cell_length_b 4.20454000
_cell_length_c 6.00341000
_cell_angle_alpha 70.76995000
_cell_angle_beta 97.85158000
_cell_angle_gamma 89.87704000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.34031750
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.64085432 0.76273242 0.30010216 1
C C1 1 0.80515892 0.22699957 0.79733802 1
C C2 1 0.14085432 0.26273242 0.30010216 1
C C3 1 0.14057732 0.59566225 0.29967323 1
C C4 1 0.64057732 0.09566225 0.29967323 1
C C5 1 0.30488192 1.05992940 0.79690909 1
C C6 1 0.80488192 0.55992940 0.79690909 1
C C7 1 0.30515892 0.72699957 0.79733802 1
| -154.45345 |
6,726 | C-96700-8739-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.61759000
_cell_length_b 4.21301000
_cell_length_c 5.97097000
_cell_angle_alpha 115.74595000
_cell_angle_beta 97.30885000
_cell_angle_gamma 90.50448000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.67734846
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.22125504 0.46934245 0.85697735 1
C C1 1 1.23603139 0.13088352 1.11298739 1
C C2 1 0.89017163 0.32155764 0.60688395 1
C C3 1 0.42034877 0.16961531 0.89730789 1
C C4 1 0.75101507 0.31737473 0.14772451 1
C C5 1 0.86322484 0.92719413 0.51756563 1
C C6 1 0.40511594 0.50843842 0.64198961 1
C C7 1 0.77575852 0.71167853 0.23672720 1
C C8 1 0.23200576 0.77421215 1.11091170 1
C C9 1 0.40801735 0.86476933 0.64366996 1
| -154.072805 |
6,221 | C-130561-7361-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50447000
_cell_length_b 4.94926000
_cell_length_c 6.71946000
_cell_angle_alpha 82.44125000
_cell_angle_beta 103.17646000
_cell_angle_gamma 89.09255000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.30141375
_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 0.60965796 0.67121408 0.65398110 1
C C1 1 0.79565430 0.38997400 0.08076144 1
C C2 1 -0.00004092 0.04586081 0.40824042 1
C C3 1 0.43206840 0.70715187 0.27128536 1
C C4 1 0.15549561 0.69840706 0.78825193 1
C C5 1 0.65644044 0.37356692 0.60240827 1
C C6 1 0.93605346 0.53718648 0.27263402 1
C C7 1 0.07008792 0.32714709 0.47554114 1
C C8 1 0.33735904 0.95057999 0.10793097 1
C C9 1 0.20449047 0.43594637 0.94360376 1
C C10 1 0.98884458 0.21883583 0.80278436 1
C C11 1 0.52441970 0.86892181 0.45658708 1
C C12 1 0.16016385 -0.04196037 0.88079610 1
C C13 1 0.86728650 0.09512427 0.17145025 1
| -154.212481 |
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