Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
4,766 | C-41288-1079-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27322000
_cell_length_b 3.26937000
_cell_length_c 3.62938000
_cell_angle_alpha 75.56702000
_cell_angle_beta 75.53371000
_cell_angle_gamma 80.85472000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.22694694
_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 0.69687819 0.43562511 0.49260528 1
C C1 1 0.75032069 0.16753027 0.87421552 1
C C2 1 -0.03634073 0.38106550 0.11136433 1
C C3 1 0.32477725 0.02034831 1.11099214 1
C C4 1 0.37942285 0.75247779 0.49204101 1
C C5 1 0.11076455 0.80665143 0.87391381 1
| -154.197733 |
722 | C-72732-3061-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47507000
_cell_length_b 3.72241000
_cell_length_c 4.24682000
_cell_angle_alpha 64.04622000
_cell_angle_beta 89.99941000
_cell_angle_gamma 89.99887000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.18085836
_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 0.73781803 0.70475456 0.87680450 1
C C1 1 0.23758340 0.68572386 0.09966972 1
C C2 1 0.73786749 0.13957546 0.59893608 1
C C3 1 0.23780804 0.09370598 0.09975604 1
C C4 1 0.23782799 0.25079125 0.37760387 1
C C5 1 0.73790994 0.29682798 0.87680570 1
| -154.286718 |
1,125 | C-130512-5016-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53673000
_cell_length_b 4.81595000
_cell_length_c 5.02736000
_cell_angle_alpha 51.58081000
_cell_angle_beta 62.52154000
_cell_angle_gamma 62.55424000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.62174806
_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 -0.07794089 0.12185231 1.29320419 1
C C1 1 0.76577078 -0.01561176 0.16374033 1
C C2 1 0.08839956 0.63484628 0.18755974 1
C C3 1 0.16372309 0.27369343 0.51888565 1
C C4 1 0.71760954 0.24246561 0.77099168 1
C C5 1 0.53415043 0.71474909 0.90749810 1
C C6 1 0.56167984 1.10494858 0.64123054 1
C C7 1 0.39571807 0.59207747 0.74693827 1
C C8 1 0.31965218 -0.04705085 0.41575593 1
C C9 1 -0.04986689 0.51210934 0.02674176 1
| -154.162091 |
434 | C-170875-296-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48989000
_cell_length_b 3.56841000
_cell_length_c 10.65541000
_cell_angle_alpha 99.15387000
_cell_angle_beta 83.91114000
_cell_angle_gamma 85.90813000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.56366581
_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 0.24826838 0.07117823 0.11782965 1
C C1 1 0.11532378 0.19017249 0.35326635 1
C C2 1 0.61259835 0.44052688 0.35323633 1
C C3 1 0.48682163 0.54777224 0.58341854 1
C C4 1 0.67731011 0.63327689 0.23419069 1
C C5 1 0.45679198 0.82139522 0.99318410 1
C C6 1 0.96047931 0.36632952 0.73319515 1
C C7 1 0.55323811 0.75292631 0.47209448 1
C C8 1 1.00147379 0.30846935 0.58330723 1
C C9 1 0.04739644 -0.00638681 0.47207987 1
C C10 1 1.17033841 0.87998800 0.23422577 1
C C11 1 -0.37204282 0.44977038 0.99301400 1
C C12 1 0.71341124 0.32624201 0.11766982 1
C C13 1 0.58861602 1.08752213 0.89910344 1
C C14 1 0.13095215 0.04299628 0.81302113 1
C C15 1 0.37968902 0.64008270 0.73325533 1
| -154.075463 |
7,211 | C-126155-7469-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47690000
_cell_length_b 5.94256000
_cell_length_c 4.92704000
_cell_angle_alpha 65.51543000
_cell_angle_beta 59.79773000
_cell_angle_gamma 77.95660000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.04087172
_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 0.05853116 0.15074465 0.83221183 1
C C1 1 0.05794790 0.19125314 0.31285429 1
C C2 1 1.05880723 0.90650403 0.45398308 1
C C3 1 0.58312010 0.52830628 0.62008184 1
C C4 1 0.05760928 0.86551711 0.97594368 1
C C5 1 0.73178496 0.78487279 0.84213923 1
C C6 1 0.71584988 0.26208326 0.61967824 1
C C7 1 0.71555338 0.79439220 0.35352073 1
C C8 1 -0.26824248 0.27249841 0.09854930 1
C C9 1 -0.13193570 0.52843603 0.83531468 1
| -154.393677 |
335 | C-130512-5016-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48143000
_cell_length_b 3.68782000
_cell_length_c 4.22012000
_cell_angle_alpha 104.96099000
_cell_angle_beta 89.98397000
_cell_angle_gamma 70.35485000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97655427
_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 0.21056781 0.45951874 0.78449966 1
C C1 1 0.40946927 0.06219817 0.86038088 1
C C2 1 -0.01237282 0.90562220 0.99107516 1
C C3 1 0.53488615 0.81571458 0.48626859 1
C C4 1 -0.04385253 0.97301033 0.35592714 1
C C5 1 0.73132182 0.41903158 0.56268276 1
| -154.311285 |
4,559 | C-184044-1943-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14468000
_cell_length_b 4.16384000
_cell_length_c 4.83944000
_cell_angle_alpha 60.61221000
_cell_angle_beta 84.90580000
_cell_angle_gamma 87.78317000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.48218958
_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 0.32643733 -0.01899560 0.47241054 1
C C1 1 0.56918250 0.22471744 0.25859763 1
C C2 1 0.08333960 0.73924869 0.50007292 1
C C3 1 0.32529410 0.98277004 0.76827502 1
C C4 1 0.71606824 0.37462007 0.42324782 1
C C5 1 0.08213580 0.73953212 -0.01863343 1
C C6 1 0.56802508 0.22584169 0.73921219 1
C C7 1 0.67936927 0.33741464 -0.05742883 1
C C8 1 0.93510733 0.59029993 0.81617993 1
C C9 1 -0.02812545 0.62720298 0.29704082 1
| -154.247337 |
7,668 | C-126183-8981-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10547000
_cell_length_b 4.65957000
_cell_length_c 4.66886000
_cell_angle_alpha 58.39402000
_cell_angle_beta 81.70588000
_cell_angle_gamma 95.37089000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.73800543
_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 0.45123399 0.38547587 0.22482900 1
C C1 1 0.03017399 0.49100196 0.70341737 1
C C2 1 0.65344515 0.35141443 0.45612489 1
C C3 1 1.00850431 0.95734087 0.21213046 1
C C4 1 0.46579848 0.71757594 0.90214254 1
C C5 1 0.66764456 0.04127428 0.77563556 1
C C6 1 -0.09190465 0.14542324 0.91594502 1
C C7 1 0.88055600 0.61259901 0.42760449 1
C C8 1 0.24872857 0.06158700 0.35207520 1
C C9 1 0.26126830 0.75179221 0.67261357 1
| -154.191696 |
6,698 | C-177233-8452-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41111000
_cell_length_b 3.60809000
_cell_length_c 8.20749000
_cell_angle_alpha 60.19053000
_cell_angle_beta 98.21905000
_cell_angle_gamma 69.98117000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.74522015
_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 1.05775131 0.30019861 0.17043947 1
C C1 1 0.57236750 0.36694254 0.26609609 1
C C2 1 0.70932980 0.76959284 0.94162613 1
C C3 1 0.73694452 0.58993080 0.81491930 1
C C4 1 0.06712286 0.05249553 0.93835683 1
C C5 1 0.46912303 0.90586143 0.59393490 1
C C6 1 0.24592538 0.90368826 0.15064940 1
C C7 1 0.84321799 0.05331219 0.48952779 1
| -154.067081 |
1,458 | C-73663-9884-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45172000
_cell_length_b 5.15524000
_cell_length_c 8.58623000
_cell_angle_alpha 104.16513000
_cell_angle_beta 73.41223000
_cell_angle_gamma 90.03833000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 100.56442745
_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 0.95236595 -0.06381791 0.63249055 1
C C1 1 1.12632038 0.35489160 0.45687314 1
C C2 1 0.47450983 0.86925599 0.10807438 1
C C3 1 0.42710740 0.46569869 0.15622146 1
C C4 1 0.77879973 -0.01172971 0.80847786 1
C C5 1 0.19279847 1.01560288 0.89457370 1
C C6 1 -0.04735048 0.41335667 0.63315447 1
C C7 1 0.36365308 0.45063123 0.72269898 1
C C8 1 0.59230516 0.56794302 0.99369215 1
C C9 1 0.00622925 0.02022606 0.07739744 1
C C10 1 0.71145167 0.32792004 0.37114658 1
C C11 1 0.19209559 0.50574056 0.89449457 1
C C12 1 0.30968338 0.76839963 0.27146386 1
C C13 1 0.71108465 0.82957067 0.37060759 1
C C14 1 -0.10548393 0.31566323 0.18771275 1
C C15 1 0.54124489 0.89702525 0.54278623 1
| -154.264018 |
3,952 | C-148260-6843-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47939000
_cell_length_b 7.61980000
_cell_length_c 6.70080000
_cell_angle_alpha 116.43887000
_cell_angle_beta 99.53489000
_cell_angle_gamma 80.70814000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 111.23522290
_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 0.50714691 0.13426033 0.14499469 1
C C1 1 -0.14043672 0.77694322 0.43360580 1
C C2 1 0.98518979 0.88158916 0.82272556 1
C C3 1 -0.13900793 0.96668405 0.64191895 1
C C4 1 0.73029316 0.40457494 0.84519946 1
C C5 1 0.25536602 0.28371310 0.76447483 1
C C6 1 -0.07922414 0.43776094 0.26986200 1
C C7 1 0.52909222 -0.06859716 0.97309562 1
C C8 1 0.76544938 0.71044010 0.20125159 1
C C9 1 0.63708228 0.76546363 0.03088494 1
C C10 1 0.31327792 0.08688305 0.67307088 1
C C11 1 0.61693069 0.59352226 0.80373519 1
C C12 1 0.04756631 0.64563868 0.70505478 1
C C13 1 -0.01368235 0.22958955 0.20617659 1
C C14 1 0.95629347 0.60721028 0.47133094 1
C C15 1 0.80630718 0.50068536 0.10093179 1
| -154.078294 |
3,001 | C-96680-6628-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42780000
_cell_length_b 4.16943000
_cell_length_c 8.29898000
_cell_angle_alpha 116.36824000
_cell_angle_beta 107.00848000
_cell_angle_gamma 90.04444000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.13220139
_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 0.48410095 0.41845266 0.27271628 1
C C1 1 0.83111771 1.01321117 0.61457508 1
C C2 1 0.27204478 0.46568497 0.55569731 1
C C3 1 0.06542112 0.76920613 0.85406664 1
C C4 1 0.06503797 0.39080203 0.35239377 1
C C5 1 0.64611613 -0.25878579 -0.06644651 1
C C6 1 0.34779966 0.53728751 0.13239944 1
C C7 1 0.30441754 0.14645846 0.59035837 1
C C8 1 0.78988391 0.62374657 0.07459370 1
C C9 1 -0.13273008 0.69555548 0.65095833 1
| -154.280713 |
7,293 | C-126153-9712-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47805000
_cell_length_b 2.47804000
_cell_length_c 6.31130000
_cell_angle_alpha 78.67529000
_cell_angle_beta 89.97223000
_cell_angle_gamma 59.96298000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67865766
_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 0.90219230 0.29756818 0.37486170 1
C C1 1 0.59734964 0.90825624 0.45806037 1
C C2 1 0.68111380 0.74056951 0.70908821 1
C C3 1 0.04156681 0.01821548 0.79336605 1
C C4 1 0.12358809 0.85186305 0.04443995 1
C C5 1 0.81811576 0.46297074 0.12778832 1
| -154.527077 |
1,640 | C-90841-9811-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43089000
_cell_length_b 4.08102000
_cell_length_c 6.51448000
_cell_angle_alpha 72.24662000
_cell_angle_beta 71.63948000
_cell_angle_gamma 92.67919000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.68250333
_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 0.19917141 0.39778500 0.49853312 1
C C1 1 0.94880979 0.89803743 0.24884406 1
C C2 1 0.28050633 0.56661496 -0.08308251 1
C C3 1 0.44892194 0.89784557 0.74872277 1
C C4 1 0.03106288 0.06610335 0.66623398 1
C C5 1 0.78109339 0.56623663 0.41634148 1
C C6 1 0.69844700 0.39831038 -0.00072728 1
C C7 1 0.53061447 0.06652517 0.16674078 1
| -154.461419 |
10,143 | C-13691-2934-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48758000
_cell_length_b 4.76138000
_cell_length_c 5.29295000
_cell_angle_alpha 116.49809000
_cell_angle_beta 89.97574000
_cell_angle_gamma 121.50796000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.55392821
_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 -0.01850719 0.36699595 0.01959150 1
C C1 1 0.55460920 0.94058758 0.79479578 1
C C2 1 0.46912205 0.35483562 0.44173170 1
C C3 1 1.06624286 0.95261614 0.37262837 1
C C4 1 0.05597644 0.44157519 0.32735550 1
C C5 1 0.71152419 0.59684322 0.02455001 1
C C6 1 0.82456471 0.71060945 0.78980595 1
C C7 1 0.47950674 0.86597585 0.48705317 1
| -154.360939 |
4,665 | C-41296-52-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48009000
_cell_length_b 3.68748000
_cell_length_c 4.84118000
_cell_angle_alpha 111.42899000
_cell_angle_beta 104.90554000
_cell_angle_gamma 109.63047000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98337224
_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 0.91092597 0.10519089 0.79885513 1
C C1 1 -0.10550006 0.86597658 1.00519366 1
C C2 1 0.59769062 0.04891203 0.22720546 1
C C3 1 0.58155836 0.80992276 0.43387477 1
C C4 1 0.87261560 0.52238015 0.30295475 1
C C5 1 0.62063570 0.39307178 -0.07010388 1
| -154.309394 |
7,713 | C-56518-9542-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48804000
_cell_length_b 5.55843000
_cell_length_c 4.30442000
_cell_angle_alpha 130.20842000
_cell_angle_beta 90.01268000
_cell_angle_gamma 77.06109000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.46660199
_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 0.27883879 0.65147108 0.42884939 1
C C1 1 0.84114761 0.52655743 0.49134059 1
C C2 1 0.52852406 0.15138243 0.67962754 1
C C3 1 1.02863287 0.15136984 1.17961391 1
C C4 1 0.34103880 0.52657002 0.99135423 1
C C5 1 0.09083288 1.02646878 0.74211875 1
C C6 1 0.77874785 0.65146946 0.92884497 1
C C7 1 0.59092382 1.02647040 0.24212317 1
| -154.545716 |
1,266 | C-149214-3731-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49857000
_cell_length_b 5.85917000
_cell_length_c 8.05532000
_cell_angle_alpha 65.60995000
_cell_angle_beta 75.18864000
_cell_angle_gamma 87.65124000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 103.55359123
_cell_formula_units_Z 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.11973985 0.02012885 0.36710823 1
C C1 1 -0.09745353 0.19519310 0.56854486 1
C C2 1 0.11528383 0.27801631 0.35730745 1
C C3 1 0.30665920 0.84494291 0.84623734 1
C C4 1 0.72443504 0.91696577 0.92962332 1
C C5 1 0.63849957 0.64127995 0.46737749 1
C C6 1 0.70213899 0.42547527 0.60564142 1
C C7 1 0.36241811 0.55110693 0.92288429 1
C C8 1 0.53861148 0.89369263 0.47773545 1
C C9 1 0.80143140 0.18230134 0.08036092 1
C C10 1 0.79459044 0.44658418 0.05029924 1
C C11 1 0.46719641 0.36432410 0.80685401 1
C C12 1 0.77252190 0.66972281 0.26014502 1
C C13 1 0.39281963 0.01320439 0.63246915 1
C C14 1 0.69498853 0.42126394 0.25692655 1
C C15 1 0.37120456 0.81123313 0.15360198 1
C C16 1 0.88693077 0.19888083 0.88975415 1
C C17 1 1.25571814 1.04747747 0.17360972 1
| -154.086811 |
6,804 | C-170924-4524-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86107000
_cell_length_b 5.12918000
_cell_length_c 4.80942000
_cell_angle_alpha 70.85840000
_cell_angle_beta 69.89752000
_cell_angle_gamma 64.38984000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.41116761
_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 0.84368170 0.73600740 0.63942138 1
C C1 1 0.97081173 0.89726160 0.34934554 1
C C2 1 0.84271672 0.18627942 0.18791577 1
C C3 1 0.16192199 0.18144260 -0.12310834 1
C C4 1 0.47807497 0.42025043 0.32249960 1
C C5 1 0.16016582 0.42492939 0.63458436 1
C C6 1 0.34996226 0.70944026 0.16179207 1
C C7 1 0.47742681 0.87075370 0.87183542 1
| -154.178875 |
8,267 | C-126175-5026-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48129000
_cell_length_b 3.68629000
_cell_length_c 6.24283000
_cell_angle_alpha 139.28982000
_cell_angle_beta 78.53119000
_cell_angle_gamma 109.65811000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.92594290
_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 0.73663902 0.75431110 0.26464490 1
C C1 1 0.15884227 0.72963820 0.39590568 1
C C2 1 0.61922258 0.14242837 0.89272272 1
C C3 1 0.93930657 0.07893921 0.19024909 1
C C4 1 0.19787666 0.16853182 0.76148258 1
C C5 1 0.42052840 -0.18121871 -0.03218537 1
| -154.298432 |
9,269 | C-130550-4259-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46941000
_cell_length_b 3.23159000
_cell_length_c 5.19037000
_cell_angle_alpha 90.03293000
_cell_angle_beta 89.98842000
_cell_angle_gamma 112.44477000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.28214101
_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 0.46707333 0.29694776 0.66385129 1
C C1 1 0.46716266 0.29742568 0.10237100 1
C C2 1 -0.03312698 0.29723471 0.25509179 1
C C3 1 0.64904543 0.65888947 -0.11637294 1
C C4 1 0.28783429 0.93637334 0.88362547 1
C C5 1 -0.03310492 0.29674633 0.51118870 1
| -154.261686 |
4,850 | C-184082-7687-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49116000
_cell_length_b 4.35533000
_cell_length_c 3.59282000
_cell_angle_alpha 84.31768000
_cell_angle_beta 69.69173000
_cell_angle_gamma 73.40880000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.03627794
_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 0.94176012 0.23162305 0.93665430 1
C C1 1 1.04639887 0.64991822 0.30709983 1
C C2 1 0.65203208 0.43776494 0.30728521 1
C C3 1 0.75964128 0.85575706 0.67771093 1
C C4 1 0.57035880 0.23186304 0.67795386 1
C C5 1 0.12957715 0.85580070 0.93658907 1
| -154.198776 |
8,358 | C-73621-2756-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48532000
_cell_length_b 4.78194000
_cell_length_c 6.56079000
_cell_angle_alpha 45.46554000
_cell_angle_beta 79.03209000
_cell_angle_gamma 58.65497000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.47569750
_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 0.88440806 -0.04249426 0.36814095 1
C C1 1 0.30651297 0.41984217 0.59995093 1
C C2 1 0.78255322 0.23010477 0.02722578 1
C C3 1 0.36907998 0.70107188 0.91201504 1
C C4 1 0.40903349 0.14671905 -0.05906934 1
C C5 1 1.15918802 0.18155901 0.37028264 1
C C6 1 0.82170878 0.67607194 0.05591087 1
C C7 1 0.03196487 0.19575455 0.59780892 1
| -154.368418 |
7,013 | C-106833-6336-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46698000
_cell_length_b 3.71990000
_cell_length_c 12.62561000
_cell_angle_alpha 92.51530000
_cell_angle_beta 89.99690000
_cell_angle_gamma 89.94106000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 115.75250649
_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 0.65062406 0.75076085 1.05818336 1
C C1 1 0.14786659 0.91061974 0.50788080 1
C C2 1 0.65004689 0.59320578 0.36790159 1
C C3 1 0.64966786 0.79632802 0.76087571 1
C C4 1 0.14970253 0.01232942 0.91331566 1
C C5 1 0.64779531 0.66067033 0.65018495 1
C C6 1 0.15088102 0.64487524 0.10500178 1
C C7 1 0.64909878 0.18501092 0.76176378 1
C C8 1 0.15139342 0.51373802 0.20504611 1
C C9 1 0.64705175 0.28736397 0.64923712 1
C C10 1 0.14975437 0.69888715 0.82430296 1
C C11 1 0.65132938 0.49973845 0.26145579 1
C C12 1 0.14923475 0.29914033 0.82736517 1
C C13 1 0.64993988 -0.03521752 0.97368104 1
C C14 1 0.64730935 -0.03717877 0.57236922 1
C C15 1 0.14956596 0.69428507 0.41840385 1
| -154.104875 |
3,825 | C-172914-2327-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27249000
_cell_length_b 3.63161000
_cell_length_c 3.27211000
_cell_angle_alpha 104.48155000
_cell_angle_beta 99.19057000
_cell_angle_gamma 75.51176000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.25790708
_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 0.25116696 0.86036255 0.14640168 1
C C1 1 0.83653147 0.47869209 0.51745940 1
C C2 1 0.62275351 0.24236950 0.72910087 1
C C3 1 0.19755324 0.47829867 0.87834442 1
C C4 1 0.56893867 0.86040870 0.46277880 1
C C5 1 0.98317265 0.24223868 0.09100703 1
| -154.205071 |
4,842 | C-142759-6873-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42871000
_cell_length_b 4.16559000
_cell_length_c 7.72921000
_cell_angle_alpha 123.54187000
_cell_angle_beta 98.97944000
_cell_angle_gamma 90.04210000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 64.01635399
_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 0.30986641 0.81481487 0.62707799 1
C C1 1 0.45615806 0.69299112 0.89803981 1
C C2 1 0.33586745 0.50631682 0.66626093 1
C C3 1 0.78695034 0.25821463 0.56794074 1
C C4 1 0.67577101 0.06622569 0.33587322 1
C C5 1 0.01061161 -0.21575556 0.00493782 1
C C6 1 0.12195560 0.97357676 0.22886797 1
C C7 1 0.80040882 0.95105706 0.60823922 1
| -154.292986 |
4,892 | C-194785-5975-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46973000
_cell_length_b 5.43516000
_cell_length_c 8.89913000
_cell_angle_alpha 97.31719000
_cell_angle_beta 73.90309000
_cell_angle_gamma 90.02762000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 113.76224713
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.20940012 0.67399858 0.14053603 1
C C1 1 0.61777017 1.06413590 0.23590443 1
C C2 1 0.38226793 0.78012434 0.46947337 1
C C3 1 0.80909696 0.61139725 0.03990833 1
C C4 1 0.09939325 0.67659788 0.75256431 1
C C5 1 0.37879527 0.95211137 0.97265131 1
C C6 1 0.92200738 0.60999358 0.42969307 1
C C7 1 0.32183523 0.24285201 0.52680523 1
C C8 1 0.40406111 0.21998392 0.94427579 1
C C9 1 0.16383605 0.13552722 0.68513682 1
C C10 1 -0.35697478 0.33215277 0.20749657 1
C C11 1 0.09186277 0.48836804 0.25956654 1
C C12 1 0.80989638 0.41216368 0.53917286 1
C C13 1 0.20895944 0.86473568 0.64226782 1
C C14 1 0.19828468 0.94745288 0.15507292 1
C C15 1 0.44897340 1.02508810 0.40412194 1
C C16 1 0.63387266 0.51272095 0.71631631 1
C C17 1 0.93051457 0.79770238 -0.07859927 1
C C18 1 -0.17515829 0.33718784 1.02351511 1
C C19 1 0.57766770 0.25130845 0.77126520 1
| -154.31818 |
9,761 | C-193928-6141-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45823000
_cell_length_b 3.40079000
_cell_length_c 5.93079000
_cell_angle_alpha 63.06475000
_cell_angle_beta 78.02673000
_cell_angle_gamma 68.77029000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.14632422
_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 0.60468060 0.52888294 0.62940806 1
C C1 1 0.56975941 0.31391934 0.90568648 1
C C2 1 0.06062727 0.20465859 1.03226860 1
C C3 1 0.03563820 0.98725837 0.30844898 1
C C4 1 0.20521120 0.45591356 0.50167275 1
C C5 1 0.43587772 0.06001270 0.43628742 1
| -154.141993 |
3,043 | C-47648-3167-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42984000
_cell_length_b 5.03201000
_cell_length_c 5.83874000
_cell_angle_alpha 59.88659000
_cell_angle_beta 82.58311000
_cell_angle_gamma 71.50716000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.52679059
_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 0.13295531 0.87659015 0.29212941 1
C C1 1 0.63304020 0.87659452 0.79213259 1
C C2 1 0.38262281 0.37669211 1.04292256 1
C C3 1 0.29985524 0.54340561 0.45875078 1
C C4 1 0.88271160 0.37669214 0.54284378 1
C C5 1 0.79977900 0.54341516 0.95883810 1
C C6 1 0.54950043 1.04347399 0.20950456 1
C C7 1 0.04960732 0.04347782 0.70947561 1
| -154.443309 |
2,511 | C-56512-1663-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47255000
_cell_length_b 5.34849000
_cell_length_c 6.01504000
_cell_angle_alpha 107.73302000
_cell_angle_beta 110.44564000
_cell_angle_gamma 68.03873000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.72694344
_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 0.68069469 0.22701936 0.40048406 1
C C1 1 0.67486265 0.86576389 1.02822641 1
C C2 1 1.10333531 0.48745729 0.73983004 1
C C3 1 0.74926226 0.99625018 0.67359427 1
C C4 1 0.75066986 0.57158568 0.27167573 1
C C5 1 0.05440437 0.40701358 0.47048641 1
C C6 1 0.85304883 0.31522961 0.07110502 1
C C7 1 0.09239191 0.74238033 0.26992985 1
C C8 1 0.09851533 0.97324610 0.50676416 1
C C9 1 0.71768678 0.32385035 0.81551921 1
C C10 1 0.05827413 0.79585459 0.86245424 1
C C11 1 0.51277968 0.16685895 0.13109378 1
| -154.120644 |
3,556 | C-145317-4010-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48770000
_cell_length_b 4.06117000
_cell_length_c 5.29493000
_cell_angle_alpha 121.52606000
_cell_angle_beta 89.98824000
_cell_angle_gamma 89.98186000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.59886294
_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 0.06027610 0.41604218 0.39771069 1
C C1 1 0.06080568 0.49064604 0.70574064 1
C C2 1 0.05993887 -0.01046990 0.17242695 1
C C3 1 1.05995495 0.91506889 0.86504176 1
C C4 1 0.56024099 0.64607162 0.40264204 1
C C5 1 0.56078939 0.40447001 0.82051056 1
C C6 1 0.56000058 0.00182324 0.75087037 1
C C7 1 0.56008064 0.75972541 0.16781620 1
| -154.364664 |
9,960 | C-56491-7685-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45135000
_cell_length_b 2.58565000
_cell_length_c 9.30908000
_cell_angle_alpha 114.26045000
_cell_angle_beta 74.82312000
_cell_angle_gamma 89.84992000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.50833566
_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 0.57122923 0.35242800 0.55410957 1
C C1 1 0.81071831 0.75469218 0.81403278 1
C C2 1 0.74458143 0.10241249 0.38428303 1
C C3 1 0.45986065 0.27926052 0.16848955 1
C C4 1 0.98366758 0.48581027 0.64104784 1
C C5 1 0.34316322 0.96050010 0.28666358 1
C C6 1 0.22366571 0.88816463 0.90116191 1
C C7 1 0.05634798 0.13800551 0.07123555 1
| -154.216073 |
5,294 | C-141065-1801-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48126000
_cell_length_b 4.48509000
_cell_length_c 4.57985000
_cell_angle_alpha 107.46895000
_cell_angle_beta 122.82597000
_cell_angle_gamma 56.41972000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.68149587
_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 -0.21343931 0.82301477 0.15576889 1
C C1 1 0.52335477 0.58590699 0.15552480 1
C C2 1 0.49481053 0.31899213 0.86015390 1
C C3 1 1.22447418 0.08960642 0.86042239 1
C C4 1 0.93308437 0.58558641 0.56493014 1
C C5 1 0.19635645 0.82264059 0.56518648 1
| -154.159917 |
750 | C-134193-3339-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46601000
_cell_length_b 3.30981000
_cell_length_c 6.67699000
_cell_angle_alpha 106.47038000
_cell_angle_beta 104.07709000
_cell_angle_gamma 76.21871000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.84578184
_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 0.49771385 0.54720376 0.38044994 1
C C1 1 1.06137533 0.61159134 0.50918037 1
C C2 1 0.16537135 0.72579683 0.71953989 1
C C3 1 0.72947609 0.79151787 0.84846280 1
C C4 1 0.60086762 0.23176884 0.00780199 1
C C5 1 0.20606635 0.83564400 0.22122536 1
C C6 1 0.63060998 0.10732667 0.22123409 1
C C7 1 0.02570813 0.50518770 1.00827446 1
| -154.179294 |
3,531 | C-136247-3248-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41084000
_cell_length_b 3.58494000
_cell_length_c 8.62384000
_cell_angle_alpha 87.78954000
_cell_angle_beta 81.99298000
_cell_angle_gamma 70.14508000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.41632817
_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 0.02618273 0.31866061 0.61032956 1
C C1 1 0.68203683 0.75158663 0.86983865 1
C C2 1 0.38336066 0.02761726 0.18298518 1
C C3 1 1.11220837 0.81448013 -0.05357504 1
C C4 1 0.79192049 0.69601749 0.69920744 1
C C5 1 0.03388705 0.46531629 0.44606222 1
C C6 1 0.22789554 -0.10506139 0.62441170 1
C C7 1 0.26540649 1.09758456 0.35068007 1
C C8 1 0.95681993 0.95972460 0.10519956 1
C C9 1 0.39033331 0.74386043 0.45018365 1
| -154.103907 |
8,942 | C-113041-727-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99556000
_cell_length_b 4.49221000
_cell_length_c 7.08150000
_cell_angle_alpha 98.46443000
_cell_angle_beta 107.65556000
_cell_angle_gamma 101.07928000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.93463789
_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 0.62357190 0.94225422 0.79395141 1
C C1 1 0.61748268 1.15473460 0.95876758 1
C C2 1 0.62184079 0.69378156 0.48524356 1
C C3 1 0.62107330 0.48451167 0.96098015 1
C C4 1 -0.37473080 0.21142398 0.50172320 1
C C5 1 0.62335424 0.02464709 0.13405477 1
C C6 1 0.62296648 0.55814615 0.29506516 1
C C7 1 0.61913027 0.62239921 0.79771501 1
C C8 1 0.62238942 -0.02867990 0.59272605 1
C C9 1 0.61915101 0.23788156 0.29919514 1
C C10 1 -0.38098517 0.69449029 0.13114747 1
C C11 1 0.62179037 0.48791068 0.60788531 1
| -154.206373 |
3,887 | C-47668-7767-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14957000
_cell_length_b 4.65076000
_cell_length_c 6.28344000
_cell_angle_alpha 85.24396000
_cell_angle_beta 98.63143000
_cell_angle_gamma 72.33122000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.89418406
_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 0.25229108 0.73638105 0.00702727 1
C C1 1 0.42752115 0.47683650 -0.08662439 1
C C2 1 0.69306404 -0.02047002 0.66680725 1
C C3 1 0.77574572 0.21275416 1.00688835 1
C C4 1 0.86595861 0.71953089 0.57386072 1
C C5 1 0.34320575 0.24308216 0.57367018 1
C C6 1 0.74421135 0.63676011 0.36731908 1
C C7 1 0.89257579 -0.02439020 0.88268069 1
C C8 1 0.22835448 0.48090602 0.69711308 1
C C9 1 0.04738057 0.32506521 0.36866883 1
C C10 1 0.37448804 0.81965987 0.21334984 1
C C11 1 1.07008411 0.13111185 0.21203030 1
| -154.283358 |
847 | C-157691-3994-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42973000
_cell_length_b 2.42980000
_cell_length_c 8.46647000
_cell_angle_alpha 86.68164000
_cell_angle_beta 81.38795000
_cell_angle_gamma 59.98513000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.78446244
_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 0.43844918 0.28515473 0.15074857 1
C C1 1 1.04960946 0.39453470 0.81556122 1
C C2 1 0.77183563 0.61824938 0.15087127 1
C C3 1 0.38349108 0.72711965 0.81513969 1
C C4 1 0.60328917 0.62740328 0.48224883 1
C C5 1 0.93644189 -0.03890793 0.48226073 1
| -154.455997 |
910 | C-136241-2721-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45221000
_cell_length_b 4.59168000
_cell_length_c 6.71041000
_cell_angle_alpha 120.57190000
_cell_angle_beta 100.51232000
_cell_angle_gamma 105.53646000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.86767743
_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 0.14964399 0.12191283 0.55874191 1
C C1 1 0.26618011 0.55372093 0.35865531 1
C C2 1 0.91313415 0.93234632 0.27645575 1
C C3 1 0.06692308 0.75398919 0.76140267 1
C C4 1 0.97554764 0.15098304 0.18266230 1
C C5 1 0.84042240 0.35471494 0.70571057 1
C C6 1 -0.04704588 0.35441656 0.93188979 1
C C7 1 0.76415961 0.99613155 0.91230652 1
C C8 1 0.94146594 0.73760293 0.52511082 1
C C9 1 0.24512286 0.68211631 0.19118786 1
| -154.204988 |
8,940 | C-126155-7469-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47267000
_cell_length_b 3.23103000
_cell_length_c 6.05331000
_cell_angle_alpha 58.84478000
_cell_angle_beta 78.22052000
_cell_angle_gamma 67.51821000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.23976381
_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 0.49103632 0.48337267 0.37606359 1
C C1 1 1.00211679 0.05650525 0.78495182 1
C C2 1 0.31603847 1.05377832 0.15728288 1
C C3 1 0.50250749 -0.09734635 0.93799038 1
C C4 1 0.67814599 0.33227974 0.15622025 1
C C5 1 0.99066064 0.33128778 0.52881368 1
| -154.247458 |
2,642 | C-72710-1910-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46737000
_cell_length_b 3.37719000
_cell_length_c 5.23632000
_cell_angle_alpha 89.93544000
_cell_angle_beta 89.90412000
_cell_angle_gamma 68.74156000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.66398849
_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 0.55315712 1.31919188 0.66697937 1
C C1 1 1.03051485 0.36565072 0.79169191 1
C C2 1 0.39958156 0.62372380 0.19100660 1
C C3 1 0.17956643 0.06949986 0.26704014 1
C C4 1 0.59089892 0.24687778 0.39204045 1
C C5 1 -0.01103638 0.44452346 0.06629823 1
| -154.155794 |
1,459 | C-157715-9420-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48095000
_cell_length_b 4.21518000
_cell_length_c 3.68743000
_cell_angle_alpha 104.64466000
_cell_angle_beta 109.63722000
_cell_angle_gamma 89.96102000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98851947
_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 0.33126618 0.31225199 0.58699742 1
C C1 1 0.79007606 0.80888795 0.50202200 1
C C2 1 0.11122240 1.10583678 0.14231587 1
C C3 1 0.36813770 0.67713279 0.65818657 1
C C4 1 0.90958457 0.18079190 0.74406189 1
C C5 1 0.59184520 0.88265299 0.10313115 1
| -154.309184 |
4,585 | C-80162-1658-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47595000
_cell_length_b 4.18430000
_cell_length_c 4.79288000
_cell_angle_alpha 115.87385000
_cell_angle_beta 90.00864000
_cell_angle_gamma 89.97274000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.67725121
_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 0.06551507 0.86523854 0.37371131 1
C C1 1 1.06534162 0.67432585 0.73081519 1
C C2 1 0.06564177 0.49540916 0.37395750 1
C C3 1 0.56530970 0.25197028 0.88567942 1
C C4 1 0.56544009 0.62156200 0.88594613 1
C C5 1 1.06532128 0.04419667 0.73053373 1
C C6 1 0.56573215 0.28784619 0.21947240 1
C C7 1 0.56546131 0.91847590 0.21928253 1
| -154.405994 |
3,653 | C-141026-3786-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43924000
_cell_length_b 4.23253000
_cell_length_c 7.40351000
_cell_angle_alpha 61.28105000
_cell_angle_beta 80.48177000
_cell_angle_gamma 89.94230000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 65.83717296
_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 0.21647588 0.63808360 0.47014312 1
C C1 1 1.09889302 0.83306613 0.71798869 1
C C2 1 0.91655115 0.10995519 1.08265373 1
C C3 1 0.54761134 0.76740219 0.82118256 1
C C4 1 0.21141079 0.97397282 0.48727712 1
C C5 1 0.42240995 0.96329239 0.06947729 1
C C6 1 -0.27843771 0.49058985 0.45783170 1
C C7 1 0.43185541 0.62733760 0.05201895 1
C C8 1 -0.24140673 0.20749885 0.39338346 1
C C9 1 0.88342551 0.39340809 0.14689798 1
| -154.27612 |
7,871 | C-47614-719-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53475000
_cell_length_b 2.40037000
_cell_length_c 8.38593000
_cell_angle_alpha 81.77889000
_cell_angle_beta 89.53823000
_cell_angle_gamma 89.92179000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.49685985
_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 1.17537065 0.19430133 0.35348878 1
C C1 1 0.18094042 0.56632134 0.60781780 1
C C2 1 0.68239489 0.32897429 0.08218396 1
C C3 1 0.17581048 0.65101291 0.43819284 1
C C4 1 0.68551275 -0.11237434 -0.03614011 1
C C5 1 0.18496841 1.02506930 0.69249019 1
C C6 1 0.18733602 -0.06131238 0.86769903 1
C C7 1 0.17917326 0.28268684 0.17831351 1
| -154.073954 |
162 | C-106846-6379-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46078000
_cell_length_b 5.90079000
_cell_length_c 8.15306000
_cell_angle_alpha 122.70292000
_cell_angle_beta 83.77357000
_cell_angle_gamma 100.35396000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 97.98916006
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.01574748 0.61664570 0.81262880 1
C C1 1 1.10671286 1.11579993 0.15878688 1
C C2 1 0.54890112 0.75547576 0.88476392 1
C C3 1 0.87350314 0.58995913 0.13565550 1
C C4 1 0.28898537 -0.08863712 0.58746938 1
C C5 1 0.37266970 0.58867029 0.13671233 1
C C6 1 0.38318814 0.19135620 0.66474757 1
C C7 1 0.13527654 0.35173495 0.34509982 1
C C8 1 1.59472960 1.00621740 1.06220384 1
C C9 1 0.66385375 0.48597603 0.42491567 1
C C10 1 -0.06965899 0.33173582 0.70483440 1
C C11 1 -0.25674950 0.77046072 0.54465079 1
| -154.164589 |
2,928 | C-13893-8599-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42767000
_cell_length_b 3.29648000
_cell_length_c 6.17466000
_cell_angle_alpha 60.18390000
_cell_angle_beta 100.71127000
_cell_angle_gamma 89.29003000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.80661533
_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 -0.19599689 0.37080549 0.81421787 1
C C1 1 0.69254847 0.81488424 0.59107774 1
C C2 1 0.47060215 0.70382942 0.14705165 1
C C3 1 0.35961085 0.15001683 -0.07466543 1
C C4 1 0.13705515 1.03592423 0.48010245 1
C C5 1 1.02617497 0.48150780 0.25797731 1
| -154.387231 |
2,077 | C-47616-513-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66405000
_cell_length_b 2.48166000
_cell_length_c 5.57368000
_cell_angle_alpha 77.13238000
_cell_angle_beta 70.73285000
_cell_angle_gamma 90.02352000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.49037175
_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 0.17052168 0.51580756 0.08256468 1
C C1 1 0.30998972 0.39190833 0.32420479 1
C C2 1 0.78344137 0.12639176 0.85766685 1
C C3 1 0.69756256 0.78249320 0.54863129 1
C C4 1 0.54866765 0.89198787 0.32409840 1
C C5 1 0.54362834 0.62593138 0.85805400 1
C C6 1 -0.06899683 1.01573897 0.08270810 1
C C7 1 0.93619500 0.28282153 0.54835510 1
| -154.24235 |
9,491 | C-113032-4206-59 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42639000
_cell_length_b 5.53143000
_cell_length_c 6.32525000
_cell_angle_alpha 95.49729000
_cell_angle_beta 78.60701000
_cell_angle_gamma 78.06826000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 80.59242099
_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 0.19428693 0.75645767 0.07678726 1
C C1 1 0.38391708 0.50334550 0.93312885 1
C C2 1 0.44771816 -0.08385008 0.40759580 1
C C3 1 -0.39276710 0.82412493 0.18403955 1
C C4 1 0.50616312 0.49244550 0.69284096 1
C C5 1 0.92051432 0.35795814 -0.00187518 1
C C6 1 0.70929094 0.03966392 0.74482732 1
C C7 1 0.22210954 0.39586003 0.35112382 1
C C8 1 1.12142850 0.10544295 0.85346055 1
C C9 1 0.78949299 0.37126686 0.23923673 1
C C10 1 0.87208356 -0.05486489 0.52159150 1
C C11 1 1.07238496 0.46670227 0.58121364 1
| -154.21647 |
3,164 | C-136245-2409-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98265000
_cell_length_b 3.10812000
_cell_length_c 4.54221000
_cell_angle_alpha 116.53374000
_cell_angle_beta 121.28786000
_cell_angle_gamma 71.47485000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.71701654
_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 0.37453563 1.13214256 0.23424458 1
C C1 1 0.03885008 0.12958167 0.90054268 1
C C2 1 0.70806467 0.46569332 0.90097562 1
C C3 1 0.04109862 0.79877931 0.56754878 1
C C4 1 0.70580871 0.79651736 0.23395425 1
C C5 1 0.37235779 0.46293128 0.56729608 1
| -154.447212 |
6,069 | C-136381-1330-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39265000
_cell_length_b 4.88167000
_cell_length_c 6.52055000
_cell_angle_alpha 103.44011000
_cell_angle_beta 102.90193000
_cell_angle_gamma 116.91764000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 137.77197027
_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 -0.10092051 0.43573845 0.50769597 1
C C1 1 0.85950917 0.81546971 0.04870749 1
C C2 1 0.75642751 0.39898483 0.68464425 1
C C3 1 0.22027464 0.13120617 0.68418973 1
C C4 1 0.21976379 0.61323848 0.67599381 1
C C5 1 0.50781119 0.44110902 0.19209295 1
C C6 1 0.82607452 1.11760984 0.36109095 1
C C7 1 0.74908391 0.87733357 0.67556161 1
C C8 1 0.50845698 0.63621540 0.04089337 1
C C9 1 0.90857984 0.76412140 0.82760449 1
C C10 1 0.90181101 0.93720931 0.50737873 1
C C11 1 0.43419098 0.25246144 0.57589965 1
C C12 1 0.23737155 -0.07476585 0.82025664 1
C C13 1 0.50711405 -0.07594462 0.18430767 1
C C14 1 0.29314533 0.80299233 0.29289166 1
C C15 1 0.30142487 0.48248416 0.30909089 1
C C16 1 0.81962054 0.29014865 1.04106725 1
C C17 1 0.86776553 0.23874345 0.81962437 1
C C18 1 -0.02093694 0.17693926 0.19284603 1
C C19 1 0.82866323 0.61906187 0.36069309 1
C C20 1 0.42586579 0.57137240 0.55852413 1
C C21 1 0.21869765 0.41896088 0.82785595 1
C C22 1 0.49126106 0.12989267 0.04834630 1
C C23 1 0.97076199 0.65497098 0.18329642 1
| -154.23955 |
814 | C-152573-9805-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39417000
_cell_length_b 4.37860000
_cell_length_c 4.13829000
_cell_angle_alpha 72.27125000
_cell_angle_beta 75.35035000
_cell_angle_gamma 80.68759000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.43632181
_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 0.85118263 0.58811709 0.18216920 1
C C1 1 0.26856597 1.05383544 0.18045141 1
C C2 1 0.21334176 0.45452843 0.62245384 1
C C3 1 0.77084142 0.51762241 -0.12503974 1
C C4 1 0.54752917 0.81638425 0.71070662 1
C C5 1 1.05011841 0.28006668 0.40463962 1
C C6 1 0.51294264 0.27242543 0.87461073 1
C C7 1 0.46907063 0.74586533 0.40235347 1
C C8 1 0.80652090 1.06123602 0.71113698 1
C C9 1 0.10539675 0.87939632 0.96311546 1
| -154.112905 |
7,926 | C-34629-5612-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43142000
_cell_length_b 6.03935000
_cell_length_c 4.53756000
_cell_angle_alpha 69.36899000
_cell_angle_beta 83.49866000
_cell_angle_gamma 71.60206000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.16994307
_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 0.30516378 0.80785072 0.69079713 1
C C1 1 1.05553524 0.55710269 0.44166939 1
C C2 1 0.55558503 1.05709318 -0.05831515 1
C C3 1 -0.11099281 0.72352948 0.60799973 1
C C4 1 0.38899246 0.22354956 0.10796429 1
C C5 1 0.80514282 0.30787516 0.19075340 1
C C6 1 0.63844107 0.47434969 0.35702337 1
C C7 1 1.13848652 -0.02565438 0.85703325 1
| -154.460301 |
6,874 | C-145300-1207-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29820000
_cell_length_b 3.75356000
_cell_length_c 4.30154000
_cell_angle_alpha 115.80450000
_cell_angle_beta 121.57594000
_cell_angle_gamma 64.35965000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.29642397
_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 0.42268828 0.40578937 0.93444037 1
C C1 1 0.80867499 0.22285878 0.56321079 1
C C2 1 0.80822311 0.82812979 0.56364694 1
C C3 1 0.47811294 0.19779641 0.57775092 1
C C4 1 -0.22524409 0.41031587 0.29792002 1
C C5 1 0.09256764 0.37884578 0.94856682 1
C C6 1 0.12598873 0.19284186 0.21435367 1
C C7 1 0.09228120 0.77427904 0.94874976 1
| -154.142539 |
9,131 | C-56477-948-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55201000
_cell_length_b 4.57089000
_cell_length_c 6.77795000
_cell_angle_alpha 95.24245000
_cell_angle_beta 112.18947000
_cell_angle_gamma 80.97575000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.25815583
_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 0.45105847 -0.00224304 0.71877283 1
C C1 1 0.48866320 0.73703408 0.58218303 1
C C2 1 0.27648117 0.73010015 0.37243456 1
C C3 1 -0.02437352 0.26496613 0.32597987 1
C C4 1 0.06863583 1.04679476 0.86372411 1
C C5 1 0.22476974 0.27175596 0.57366848 1
C C6 1 0.02668089 0.37934701 0.87940838 1
C C7 1 0.37358416 0.44229454 0.26319039 1
C C8 1 0.75833141 0.44142784 0.65479121 1
C C9 1 0.93882371 0.95626070 0.21307336 1
C C10 1 0.29587037 0.88364601 0.07075843 1
C C11 1 0.23444809 0.55284497 0.04702296 1
| -154.069413 |
1,365 | C-107742-8736-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46942000
_cell_length_b 6.59497000
_cell_length_c 6.46599000
_cell_angle_alpha 91.87043000
_cell_angle_beta 101.01038000
_cell_angle_gamma 79.20529000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 101.53551005
_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 0.39506390 0.66935399 0.61422799 1
C C1 1 0.78034343 0.56748543 0.27696867 1
C C2 1 0.28510134 0.22406625 -0.04722683 1
C C3 1 0.61807839 0.22603377 0.61427321 1
C C4 1 0.24382740 0.88310755 0.52283346 1
C C5 1 0.89440133 0.32981318 0.27654380 1
C C6 1 0.39972403 0.22798482 0.18632097 1
C C7 1 0.67976683 0.01287694 0.52307787 1
C C8 1 0.51334901 0.67241783 0.84888156 1
C C9 1 1.18446133 0.67004010 0.18656647 1
C C10 1 0.11909853 0.88395155 0.27569211 1
C C11 1 1.02187822 0.32870108 0.52387138 1
C C12 1 0.55331377 0.01384205 0.27593398 1
C C13 1 0.73300304 0.22310994 0.84878382 1
C C14 1 1.06465833 0.67274403 0.95279243 1
C C15 1 0.90153622 0.56671680 0.52404530 1
| -154.264419 |
2,424 | C-57162-5454-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18873000
_cell_length_b 2.43142000
_cell_length_c 8.73845000
_cell_angle_alpha 91.52594000
_cell_angle_beta 111.27708000
_cell_angle_gamma 110.22847000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.33523777
_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 0.73112290 0.08454231 0.21017768 1
C C1 1 0.23101146 0.33441704 -0.03983634 1
C C2 1 0.90085310 1.16929145 0.79318283 1
C C3 1 0.40017517 0.91897699 0.04343577 1
C C4 1 0.40125352 0.41954479 0.54322637 1
C C5 1 0.23200215 0.83486268 0.45988594 1
C C6 1 0.73191373 0.58473570 0.70987893 1
C C7 1 -0.09949282 0.66931835 0.29345372 1
| -154.465421 |
5,757 | C-141041-1809-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92269000
_cell_length_b 3.83942000
_cell_length_c 7.17226000
_cell_angle_alpha 101.95594000
_cell_angle_beta 85.45312000
_cell_angle_gamma 67.74324000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.75652246
_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 0.30663433 0.83308803 0.03391723 1
C C1 1 0.55695179 0.57789837 0.15542556 1
C C2 1 0.32694834 0.81445276 0.34539868 1
C C3 1 0.73957076 0.40478862 0.52440308 1
C C4 1 0.38350339 0.75526373 0.52429295 1
C C5 1 0.93213192 0.21048255 0.15554442 1
C C6 1 0.78090454 0.35884330 0.71382450 1
C C7 1 0.97171131 0.16500884 0.34520928 1
C C8 1 0.15746811 -0.00917066 0.71402756 1
C C9 1 0.40792020 0.73595226 0.83647815 1
| -154.077503 |
2,371 | C-113074-1713-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07869000
_cell_length_b 3.37588000
_cell_length_c 3.79142000
_cell_angle_alpha 107.04532000
_cell_angle_beta 108.54964000
_cell_angle_gamma 100.25635000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.14911448
_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 0.85690063 0.74303283 0.70015737 1
C C1 1 0.79807355 0.63450284 0.02526163 1
C C2 1 0.51123495 0.17704793 0.87858049 1
C C3 1 0.98588938 0.37209912 0.51016335 1
C C4 1 0.66847944 0.00479140 0.21515114 1
C C5 1 0.14348596 0.20026868 0.84659433 1
C C6 1 0.50890361 0.85732315 0.48286523 1
C C7 1 0.14568617 0.51996235 0.24231856 1
| -154.223776 |
655 | C-136225-3934-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37467000
_cell_length_b 3.48656000
_cell_length_c 6.74597000
_cell_angle_alpha 58.32283000
_cell_angle_beta 74.31826000
_cell_angle_gamma 87.32586000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.59251435
_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 0.96266984 0.38916199 0.87566909 1
C C1 1 0.66014786 0.68491865 0.87524970 1
C C2 1 0.19693578 0.62390328 0.44175881 1
C C3 1 0.56044810 0.08011378 0.69162287 1
C C4 1 0.51158395 0.42335835 0.14760592 1
C C5 1 0.83718557 0.10521699 0.14784631 1
C C6 1 0.85864997 0.32001888 0.44174011 1
C C7 1 0.09678648 0.10960485 0.30343109 1
C C8 1 0.60791964 0.63484428 0.27846070 1
C C9 1 0.24658860 0.36167855 0.69208180 1
| -154.103565 |
6,219 | C-92158-6662-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66480000
_cell_length_b 5.36888000
_cell_length_c 6.22017000
_cell_angle_alpha 56.05460000
_cell_angle_beta 35.62898000
_cell_angle_gamma 63.50978000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.99996093
_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 0.92151063 0.81362563 0.65014783 1
C C1 1 0.30541824 0.62139853 1.05508780 1
C C2 1 0.92142453 0.12208958 0.49632917 1
C C3 1 0.53974553 0.62160072 0.43752763 1
C C4 1 0.30414781 0.31413910 0.70881342 1
C C5 1 0.53916556 0.31381894 0.09147125 1
| -154.080101 |
6,191 | C-170344-2342-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44828000
_cell_length_b 3.50001000
_cell_length_c 7.79006000
_cell_angle_alpha 73.83055000
_cell_angle_beta 99.01599000
_cell_angle_gamma 110.51436000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.91690803
_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 0.85089311 1.17700081 0.84542378 1
C C1 1 0.39988465 0.71183917 0.41494161 1
C C2 1 0.64027314 0.86738461 0.73972240 1
C C3 1 0.81128962 0.91536408 0.03172170 1
C C4 1 0.17702881 0.64902221 0.02849881 1
C C5 1 0.02223634 0.21221417 0.15516486 1
C C6 1 1.05704818 0.61379940 0.82658652 1
C C7 1 0.54697958 0.14874506 0.26998645 1
C C8 1 0.60751434 -0.00714215 0.54491217 1
C C9 1 0.75626072 0.42181134 0.41511660 1
| -154.081301 |
6,385 | C-184046-597-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42842000
_cell_length_b 3.96464000
_cell_length_c 5.67158000
_cell_angle_alpha 53.23708000
_cell_angle_beta 98.83956000
_cell_angle_gamma 87.59713000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.60259789
_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 0.42596826 0.05620638 0.74876340 1
C C1 1 0.31397719 0.50031621 0.52502619 1
C C2 1 0.64658513 0.16666394 0.19103539 1
C C3 1 1.09216603 0.38914173 0.08155253 1
C C4 1 0.75931920 0.72273826 0.41506091 1
C C5 1 -0.01982860 0.83311247 0.85755278 1
| -154.438646 |
5,689 | C-148250-871-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51126000
_cell_length_b 3.76216000
_cell_length_c 4.43946000
_cell_angle_alpha 92.86816000
_cell_angle_beta 90.68773000
_cell_angle_gamma 93.17918000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.47489216
_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 0.12936541 0.75380327 0.41967206 1
C C1 1 0.35750877 0.25682857 0.18684046 1
C C2 1 0.90091207 0.25928392 0.65028239 1
C C3 1 0.35597472 0.88337149 0.18652019 1
C C4 1 0.75019161 0.57310797 0.79915041 1
C C5 1 0.50542257 0.57143873 0.03741267 1
C C6 1 0.12934316 0.38921457 0.41830715 1
C C7 1 0.89960938 0.88590278 0.64973008 1
| -154.084421 |
8,792 | C-130522-136-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29737000
_cell_length_b 4.00741000
_cell_length_c 6.58522000
_cell_angle_alpha 72.26860000
_cell_angle_beta 85.21820000
_cell_angle_gamma 90.00259000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 82.56464450
_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 0.11535980 0.47942831 0.26175639 1
C C1 1 0.45125813 0.57079358 0.07341957 1
C C2 1 1.18520690 0.12905927 0.96225282 1
C C3 1 0.88837790 1.05676585 0.81502305 1
C C4 1 0.58208608 0.57080149 0.50245588 1
C C5 1 0.95622031 0.75600660 0.34856054 1
C C6 1 0.84986838 1.03228247 0.15039990 1
C C7 1 0.25862407 0.85862704 0.49806390 1
C C8 1 0.73339197 0.32696334 0.21792870 1
C C9 1 0.04351144 0.74365624 0.72623862 1
C C10 1 0.34631272 0.49128714 0.87558079 1
C C11 1 0.41325392 0.26000037 0.40951012 1
C C12 1 0.56699986 0.93245552 1.00630919 1
C C13 1 0.72091254 0.46108978 0.72183971 1
| -154.146745 |
2,695 | C-13895-3001-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24920000
_cell_length_b 4.43147000
_cell_length_c 3.42783000
_cell_angle_alpha 74.24820000
_cell_angle_beta 113.73411000
_cell_angle_gamma 103.88115000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.00453657
_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 0.43955232 0.15958242 0.83654526 1
C C1 1 0.38359618 0.66052962 0.27592489 1
C C2 1 0.65151538 -0.02983252 0.23863137 1
C C3 1 0.59412613 0.47108651 0.67849816 1
C C4 1 0.03541884 0.96832125 0.62288130 1
C C5 1 -0.00254195 0.66234962 0.89321182 1
| -154.096613 |
3,437 | C-13915-4927-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44561000
_cell_length_b 5.29105000
_cell_length_c 7.71993000
_cell_angle_alpha 94.25732000
_cell_angle_beta 82.17943000
_cell_angle_gamma 91.76528000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 98.67083310
_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 0.54249897 0.62000277 0.17831651 1
C C1 1 -0.07392832 0.72875725 0.46129051 1
C C2 1 -0.03196839 -0.00423304 0.40248407 1
C C3 1 0.58262277 1.16313774 0.16419761 1
C C4 1 0.19759830 0.05381114 0.88158644 1
C C5 1 1.00513643 0.63379690 0.26797222 1
C C6 1 0.62146617 0.69461884 0.00168293 1
C C7 1 1.12080930 0.15094872 0.07420128 1
C C8 1 0.32665552 0.44182788 0.64063397 1
C C9 1 0.15331322 0.78646047 0.93987606 1
C C10 1 0.38496680 0.64141972 0.54103551 1
C C11 1 0.79581857 0.33129267 0.69454532 1
C C12 1 0.50111835 0.08766972 0.34046897 1
C C13 1 0.73746431 0.13863003 0.80022861 1
| -154.070145 |
6,089 | C-57169-8585-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43189000
_cell_length_b 4.33173000
_cell_length_c 6.79911000
_cell_angle_alpha 103.40979000
_cell_angle_beta 92.11837000
_cell_angle_gamma 122.02992000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.94328178
_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 0.90334125 0.87991772 0.47105402 1
C C1 1 -0.09692967 0.37964577 0.22125112 1
C C2 1 0.57101726 1.04676868 0.55411079 1
C C3 1 0.57094165 0.54667694 -0.19585731 1
C C4 1 0.57067753 0.04643388 1.05439901 1
C C5 1 0.90314593 0.87973750 0.97121922 1
C C6 1 0.90341005 0.37998056 0.72096291 1
C C7 1 0.57074634 0.54649672 0.30430789 1
| -154.447531 |
6,184 | C-157713-6979-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43836000
_cell_length_b 4.23162000
_cell_length_c 6.53338000
_cell_angle_alpha 89.97958000
_cell_angle_beta 79.26499000
_cell_angle_gamma 90.00557000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.23302045
_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 0.71252180 0.34233874 0.33646178 1
C C1 1 0.37720228 0.22830081 0.01292033 1
C C2 1 0.03909052 0.73307908 0.68620557 1
C C3 1 0.34915465 0.88923854 0.07740698 1
C C4 1 -0.15595551 0.73176563 0.08892510 1
C C5 1 1.04535961 0.38303121 0.67162311 1
C C6 1 0.16039497 0.34237771 0.44098076 1
C C7 1 0.83082960 0.38194541 0.10596763 1
C C8 1 0.49922603 0.22925315 0.76483995 1
C C9 1 0.53346835 -0.10948298 0.69912441 1
| -154.259881 |
5,774 | C-142775-4731-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38261000
_cell_length_b 4.26739000
_cell_length_c 5.08882000
_cell_angle_alpha 103.11379000
_cell_angle_beta 116.92826000
_cell_angle_gamma 105.51166000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.69732624
_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 0.40221957 0.68151001 0.13393478 1
C C1 1 0.19519655 0.23380125 0.36934701 1
C C2 1 0.64701182 0.39486763 0.66107083 1
C C3 1 0.64466072 0.20863033 0.84833925 1
C C4 1 0.09725208 0.68415642 0.82179428 1
C C5 1 0.88965455 0.92276597 0.37561757 1
C C6 1 0.19426217 0.91918590 0.68711238 1
C C7 1 0.09674214 0.36970310 0.13992460 1
| -154.196329 |
1,400 | C-34602-3867-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48717000
_cell_length_b 4.53245000
_cell_length_c 6.31655000
_cell_angle_alpha 86.46973000
_cell_angle_beta 101.36099000
_cell_angle_gamma 105.99676000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.10577084
_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 0.77586312 0.15282774 0.21127817 1
C C1 1 0.46176809 0.16964800 0.56768224 1
C C2 1 0.27343525 0.62111640 0.73781975 1
C C3 1 0.28338604 0.43084935 0.94714022 1
C C4 1 0.07747057 1.07213083 0.89856545 1
C C5 1 1.06605668 0.69562746 0.25458073 1
C C6 1 0.86547186 0.45073677 0.09167870 1
C C7 1 0.47013656 0.97894805 0.77751782 1
C C8 1 0.66004978 0.52680289 0.60792593 1
C C9 1 0.15578555 0.99307136 0.13382279 1
C C10 1 0.64938948 0.71774970 0.39893413 1
C C11 1 0.85496123 1.07559935 0.44675158 1
| -154.392149 |
7,904 | C-9636-6240-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26724000
_cell_length_b 3.68674000
_cell_length_c 5.18059000
_cell_angle_alpha 61.38247000
_cell_angle_beta 71.59251000
_cell_angle_gamma 63.65849000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.66665275
_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 0.09767579 0.85317951 0.14313046 1
C C1 1 0.66347134 0.09293805 0.77193424 1
C C2 1 0.47906076 0.15905725 0.50800157 1
C C3 1 0.96827554 0.35288499 0.64352189 1
C C4 1 0.71559170 0.78731727 0.40699028 1
C C5 1 -0.08388130 0.65841189 0.00868551 1
C C6 1 0.53406991 0.59333085 0.27139822 1
C C7 1 0.15310206 0.28755079 0.90635492 1
| -154.133976 |
3,502 | C-189746-9542-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43239000
_cell_length_b 4.63620000
_cell_length_c 4.00395000
_cell_angle_alpha 84.19826000
_cell_angle_beta 90.32010000
_cell_angle_gamma 74.23791000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.20654550
_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 0.39223568 0.81877081 0.89251713 1
C C1 1 1.05969446 0.48332641 0.56251863 1
C C2 1 -0.05269835 0.70839233 0.78009208 1
C C3 1 0.61453829 0.37312713 0.44936308 1
C C4 1 0.28135823 1.04013498 0.11569984 1
C C5 1 0.72623048 0.15053253 0.22807634 1
| -154.46357 |
3,361 | C-145311-9710-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47775000
_cell_length_b 4.28777000
_cell_length_c 8.02421000
_cell_angle_alpha 79.73408000
_cell_angle_beta 128.13216000
_cell_angle_gamma 90.01458000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.31550677
_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 0.12999744 0.18965225 0.43192856 1
C C1 1 -0.04036536 0.13563063 0.09708157 1
C C2 1 0.95668514 0.71914851 0.84634822 1
C C3 1 0.62852962 0.27402457 0.18120114 1
C C4 1 0.79668315 0.99499170 0.51559725 1
C C5 1 0.12852962 0.77402457 0.18120114 1
C C6 1 0.78977716 0.41335473 0.76277501 1
C C7 1 1.29668315 0.49499170 0.51559725 1
C C8 1 0.28977716 0.91335473 0.76277501 1
C C9 1 0.62999744 0.68965225 0.43192856 1
C C10 1 0.45668514 0.21914851 0.84634822 1
C C11 1 0.45963464 0.63563063 0.09708157 1
| -154.535386 |
124 | C-9636-6240-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64194000
_cell_length_b 4.70230000
_cell_length_c 6.24957000
_cell_angle_alpha 67.82473000
_cell_angle_beta 82.87120000
_cell_angle_gamma 70.75016000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 93.56928934
_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 0.36130811 0.70697629 0.82268509 1
C C1 1 0.52469406 -0.01510797 0.20522136 1
C C2 1 0.55134387 0.32957870 0.20529133 1
C C3 1 0.98417547 0.14896841 0.95824890 1
C C4 1 0.98448116 0.90188766 0.45077868 1
C C5 1 -0.01021856 0.44041364 0.42581793 1
C C6 1 0.35294388 0.67300047 0.59386212 1
C C7 1 0.70154366 -0.02265089 0.96990537 1
C C8 1 0.70196735 0.74126905 0.44038598 1
C C9 1 1.16348805 -0.07649279 0.20494719 1
C C10 1 0.36171727 0.32476403 0.58609956 1
C C11 1 0.35288489 1.06250389 0.81513349 1
C C12 1 0.74688668 0.46508963 -0.02429294 1
C C13 1 0.18187263 0.57296961 0.20492652 1
C C14 1 -0.01028459 0.66212502 0.98343882 1
C C15 1 0.74731765 0.23485025 0.43436230 1
| -154.169589 |
2,317 | C-102918-9583-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50513000
_cell_length_b 4.71576000
_cell_length_c 9.52461000
_cell_angle_alpha 112.77138000
_cell_angle_beta 78.68265000
_cell_angle_gamma 118.97152000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.76114554
_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 0.38577642 0.22703513 0.08594575 1
C C1 1 0.69030912 1.22494004 0.31218621 1
C C2 1 0.81816748 0.50594669 0.73962871 1
C C3 1 0.36362180 0.84423646 0.24122457 1
C C4 1 1.05693112 0.33467157 0.01915469 1
C C5 1 0.05086378 0.11821482 0.84737760 1
C C6 1 0.71623335 0.74392151 0.30835836 1
C C7 1 0.56321135 0.23076849 0.47593962 1
C C8 1 0.36887545 0.36258861 0.26248523 1
C C9 1 0.83943969 1.00115371 0.47614628 1
C C10 1 0.93150221 0.78280612 0.86079173 1
C C11 1 0.36561276 0.71328139 0.07120080 1
C C12 1 0.64829021 0.15404922 0.75525254 1
C C13 1 0.54527969 0.82945490 0.60062971 1
C C14 1 0.02670032 0.84556396 0.02000518 1
C C15 1 -0.15602254 0.59131489 0.59789741 1
| -154.193295 |
8,211 | C-170364-9439-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26591000
_cell_length_b 3.63069000
_cell_length_c 3.27530000
_cell_angle_alpha 104.50251000
_cell_angle_beta 99.16619000
_cell_angle_gamma 75.56890000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.21813549
_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 0.13482007 0.92566152 0.68251525 1
C C1 1 0.54917769 0.30785028 0.31163802 1
C C2 1 0.40171894 0.54394175 0.73699904 1
C C3 1 0.76301719 0.54420454 0.09824777 1
C C4 1 0.81806238 0.92594485 0.36483936 1
C C5 1 0.18864483 0.30760196 0.95112935 1
| -154.199216 |
5,014 | C-134208-315-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46917000
_cell_length_b 5.20181000
_cell_length_c 5.67660000
_cell_angle_alpha 83.38308000
_cell_angle_beta 71.90029000
_cell_angle_gamma 86.75476000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.82491269
_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 0.76929666 1.02645015 0.47501012 1
C C1 1 1.04865782 0.34506701 0.09614576 1
C C2 1 0.22259413 0.19666131 0.47446025 1
C C3 1 0.69062969 1.02393106 0.89407768 1
C C4 1 0.41009227 0.67740773 0.34701998 1
C C5 1 0.93646900 0.84341053 0.28048875 1
C C6 1 1.08702889 0.03587621 0.05047917 1
C C7 1 0.85938165 0.28181348 0.73134319 1
C C8 1 0.26082861 0.42273626 0.80728264 1
C C9 1 0.27023951 0.68110100 0.66282686 1
C C10 1 0.43865201 0.40583477 0.24698431 1
C C11 1 0.73068948 0.83789949 0.70120009 1
| -154.158438 |
1,999 | C-157672-8945-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42918000
_cell_length_b 3.18990000
_cell_length_c 6.62589000
_cell_angle_alpha 72.41953000
_cell_angle_beta 68.44526000
_cell_angle_gamma 67.73407000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.39367460
_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 0.23542800 0.80700932 0.54530106 1
C C1 1 0.34756807 1.02911620 0.32289861 1
C C2 1 0.57008598 0.47133324 0.87815101 1
C C3 1 0.90112669 0.14192986 0.21169825 1
C C4 1 1.01746136 0.35803137 -0.01145327 1
C C5 1 0.68319359 0.69311061 0.65572914 1
| -154.457589 |
7,756 | C-102791-614-61 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44414000
_cell_length_b 6.26429000
_cell_length_c 8.27352000
_cell_angle_alpha 98.86748000
_cell_angle_beta 81.38198000
_cell_angle_gamma 89.95861000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 123.71021154
_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 0.69973320 0.14583389 0.51024294 1
C C1 1 0.65113074 0.74054177 0.59406345 1
C C2 1 0.72191376 0.36343813 0.46358425 1
C C3 1 1.08857082 0.48562468 0.72667624 1
C C4 1 0.49912205 1.00712652 0.91862306 1
C C5 1 0.00382094 0.54913570 0.90258359 1
C C6 1 0.63601786 0.51916621 0.62977896 1
C C7 1 0.16296056 0.83830807 0.57222297 1
C C8 1 0.87646013 1.10426830 0.16355081 1
C C9 1 -0.13709784 0.62635833 0.19443065 1
C C10 1 0.18917528 0.04734532 0.53058242 1
C C11 1 0.03720404 0.31357637 0.84051149 1
C C12 1 -0.05694360 0.71259612 0.03588048 1
C C13 1 0.95644392 0.94384997 1.00398067 1
C C14 1 0.33050952 0.56272490 0.25602580 1
C C15 1 0.34596668 0.18631449 0.22494020 1
C C16 1 0.27660468 0.38275930 0.35902248 1
C C17 1 0.53023683 0.19277923 0.85624713 1
| -154.095501 |
6,502 | C-145340-6787-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48482000
_cell_length_b 4.08520000
_cell_length_c 4.68039000
_cell_angle_alpha 96.66288000
_cell_angle_beta 74.61774000
_cell_angle_gamma 90.00516000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.47587728
_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 0.75047049 0.38559508 0.18991998 1
C C1 1 0.69341130 0.74130067 0.30578561 1
C C2 1 0.42193174 0.68030122 0.84771997 1
C C3 1 1.03766569 0.14827589 0.61719202 1
C C4 1 0.53659833 0.92236714 0.61966281 1
C C5 1 0.20743953 0.21660547 0.27625860 1
C C6 1 0.26536247 0.86096519 0.16150159 1
C C7 1 0.92085535 0.45477343 0.84962312 1
| -154.36872 |
7,953 | C-170871-2485-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45654000
_cell_length_b 3.65934000
_cell_length_c 8.03813000
_cell_angle_alpha 66.05026000
_cell_angle_beta 52.28214000
_cell_angle_gamma 70.34616000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.84827895
_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 0.27439916 0.69409508 1.10745020 1
C C1 1 0.87675570 0.18549204 0.68354338 1
C C2 1 0.32532379 0.94110418 0.77036991 1
C C3 1 0.82605965 0.93768852 1.02065177 1
C C4 1 0.90296842 0.49197294 0.34326438 1
C C5 1 0.24730494 0.38586177 0.44753675 1
C C6 1 0.70730934 0.38513740 0.96876390 1
C C7 1 0.44612940 0.49344058 0.82251182 1
| -154.273524 |
8,832 | C-13659-6798-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50828000
_cell_length_b 6.23008000
_cell_length_c 7.58078000
_cell_angle_alpha 109.05798000
_cell_angle_beta 119.69522000
_cell_angle_gamma 90.02108000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 95.35037582
_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 -0.13230254 0.73417644 0.45787466 1
C C1 1 0.05730125 0.39158323 0.25259549 1
C C2 1 0.23292264 0.01911627 0.03606216 1
C C3 1 0.04054953 0.60723113 0.90669662 1
C C4 1 0.22621306 0.81139633 0.69758694 1
C C5 1 0.74118356 0.47731477 0.37506123 1
C C6 1 0.71261137 0.34863824 1.02250995 1
C C7 1 0.72870154 0.15232797 0.69920324 1
C C8 1 0.83008597 0.15404292 0.10091427 1
C C9 1 0.02040818 0.39597330 0.55960782 1
C C10 1 0.85736268 -0.04871019 0.78490199 1
C C11 1 -0.29039429 -0.11116087 0.35243544 1
C C12 1 1.01584552 0.14830104 0.55651734 1
C C13 1 0.35892712 0.82482417 0.11907019 1
C C14 1 0.33141023 0.60518265 0.76730178 1
C C15 1 1.05027999 0.37160949 0.91395469 1
| -154.076923 |
4,922 | C-72742-3701-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43070000
_cell_length_b 3.12858000
_cell_length_c 6.45127000
_cell_angle_alpha 75.40241000
_cell_angle_beta 71.31252000
_cell_angle_gamma 74.14542000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.97083063
_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 0.03021637 0.04248991 0.34322635 1
C C1 1 0.36290635 0.71109623 0.67638053 1
C C2 1 0.25150700 0.48601247 0.89812403 1
C C3 1 0.91610698 -0.17567840 0.56586055 1
C C4 1 0.58435903 0.15410915 0.23214813 1
C C5 1 0.69709906 0.37404984 1.00963200 1
| -154.465266 |
9,818 | C-92148-9593-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55062000
_cell_length_b 2.99611000
_cell_length_c 3.63568000
_cell_angle_alpha 90.64018000
_cell_angle_beta 113.32026000
_cell_angle_gamma 103.59633000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.94155970
_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 0.51577922 0.82323352 0.49049896 1
C C1 1 0.32387332 0.63080833 0.70390916 1
C C2 1 0.82571621 0.12498466 0.14598336 1
C C3 1 0.51613431 -0.17779005 0.10993379 1
C C4 1 0.01808806 0.31458574 0.55218058 1
C C5 1 0.82553678 1.12398881 0.76507085 1
| -154.121321 |
1,765 | C-13669-3058-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43172000
_cell_length_b 3.44034000
_cell_length_c 6.23478000
_cell_angle_alpha 65.04135000
_cell_angle_beta 77.48461000
_cell_angle_gamma 69.88180000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 80.63715784
_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 0.44718105 1.03278470 0.93443632 1
C C1 1 0.77225350 0.76462481 0.59659534 1
C C2 1 0.77169195 0.04289873 0.93553453 1
C C3 1 0.31014219 -0.28594573 0.10985008 1
C C4 1 -0.08562586 0.35312881 0.75857521 1
C C5 1 0.30778519 0.72379486 0.50702777 1
C C6 1 0.44919268 1.02408969 0.53722241 1
C C7 1 0.27227437 0.27919779 0.71444025 1
C C8 1 0.98487060 0.98207393 0.44655656 1
C C9 1 0.84316239 0.39384753 0.28443048 1
C C10 1 -0.01412142 0.70387727 1.10856712 1
C C11 1 0.48508767 0.46865210 0.32927062 1
| -154.112695 |
2,155 | C-113068-6749-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82645000
_cell_length_b 4.82159000
_cell_length_c 2.97345000
_cell_angle_alpha 108.10524000
_cell_angle_beta 90.22802000
_cell_angle_gamma 119.99128000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.88616478
_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 0.88140222 0.35383979 0.75572274 1
C C1 1 0.52933898 0.65054127 0.40303251 1
C C2 1 0.36732912 0.82680765 0.36919027 1
C C3 1 0.38105993 0.35372341 0.50736883 1
C C4 1 1.04326560 0.17804848 0.54346793 1
C C5 1 -0.13291596 0.82668606 0.36834561 1
C C6 1 0.54312593 0.17795827 0.54336323 1
C C7 1 1.02920448 0.65081847 0.15805908 1
| -154.123009 |
6,517 | C-90843-1323-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31717000
_cell_length_b 3.33561000
_cell_length_c 4.68063000
_cell_angle_alpha 110.90562000
_cell_angle_beta 89.77745000
_cell_angle_gamma 90.04417000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.38041746
_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 0.22108746 0.71221140 0.79294807 1
C C1 1 0.47028880 -0.08540751 0.30984091 1
C C2 1 0.57451902 0.39486333 0.80635736 1
C C3 1 0.08977296 0.88384898 0.13705502 1
C C4 1 0.79593355 0.25661333 0.28870643 1
C C5 1 0.73597504 0.55179868 0.12274325 1
C C6 1 0.51508632 0.93222914 0.64051242 1
C C7 1 0.84058794 0.57074154 0.61908333 1
| -154.145843 |
745 | C-41262-9862-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56411000
_cell_length_b 2.47938000
_cell_length_c 5.72927000
_cell_angle_alpha 102.42905000
_cell_angle_beta 89.76137000
_cell_angle_gamma 90.00038000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.56931307
_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 0.70753040 0.15056366 0.88976468 1
C C1 1 0.70925350 0.57414838 0.73563484 1
C C2 1 0.20690919 0.80321620 0.19491565 1
C C3 1 0.20628022 0.23054458 1.05046408 1
C C4 1 0.21173150 0.49557514 0.57514707 1
C C5 1 0.21202559 0.92352014 0.43018568 1
| -154.286375 |
843 | C-96692-7228-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46953000
_cell_length_b 5.13262000
_cell_length_c 8.18800000
_cell_angle_alpha 84.63769000
_cell_angle_beta 81.34089000
_cell_angle_gamma 90.00201000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 102.14171920
_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 0.71763008 1.04751051 0.93914405 1
C C1 1 0.47081934 0.30174183 0.42111038 1
C C2 1 0.29205615 0.42882021 0.79344110 1
C C3 1 0.40316651 0.07019616 0.56330171 1
C C4 1 0.78431331 0.83735692 0.81124039 1
C C5 1 0.28405729 0.68365979 0.81257511 1
C C6 1 0.16986901 0.05495708 0.03480804 1
C C7 1 -0.14589779 0.06472448 0.66629895 1
C C8 1 0.08913831 0.09517674 0.19411248 1
C C9 1 0.54039586 0.09821122 0.29003813 1
C C10 1 -0.02880785 0.45544235 0.41915104 1
C C11 1 0.96487071 0.71080144 0.43397208 1
C C12 1 0.46446233 0.86296765 0.43613313 1
C C13 1 0.79282424 0.27640262 0.79084963 1
| -154.202496 |
642 | C-113064-8679-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47402000
_cell_length_b 4.28092000
_cell_length_c 4.80415000
_cell_angle_alpha 116.49227000
_cell_angle_beta 104.92484000
_cell_angle_gamma 89.99940000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.61213949
_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 -0.40544893 0.37080074 0.13177162 1
C C1 1 1.09455107 0.87080074 0.13177162 1
C C2 1 0.28173141 0.05776102 0.50581210 1
C C3 1 0.84467130 0.95404446 0.63176528 1
C C4 1 0.34467130 0.45404446 0.63176528 1
C C5 1 0.78173141 0.55776102 0.50581210 1
C C6 1 0.53159432 0.64128869 0.00580485 1
C C7 1 0.03159432 1.14128869 0.00580485 1
| -154.522105 |
3,625 | C-189724-308-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41987000
_cell_length_b 3.43176000
_cell_length_c 5.73274000
_cell_angle_alpha 75.32166000
_cell_angle_beta 90.40090000
_cell_angle_gamma 95.74254000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.74623625
_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 0.80876022 0.44799403 0.58038646 1
C C1 1 0.50686472 0.78275781 0.19077529 1
C C2 1 -0.02744745 0.37074609 0.97459917 1
C C3 1 0.29793115 -0.08151218 0.60531205 1
C C4 1 0.66723098 0.07414352 -0.03486036 1
C C5 1 0.87719402 0.65163838 0.32942029 1
C C6 1 0.56838624 0.12812331 0.71378608 1
C C7 1 0.05143388 0.59929546 0.73492620 1
C C8 1 0.22387972 -0.00878668 0.33950499 1
C C9 1 0.15857232 0.42765075 0.19686054 1
| -154.072937 |
3,848 | C-40132-5024-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46081000
_cell_length_b 4.71080000
_cell_length_c 6.95344000
_cell_angle_alpha 99.48079000
_cell_angle_beta 79.92408000
_cell_angle_gamma 121.48637000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.41987807
_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 0.40332790 0.71014654 0.52673496 1
C C1 1 0.07550287 0.56452047 0.89169494 1
C C2 1 0.39401998 0.36736951 0.86019618 1
C C3 1 0.73218644 0.51729275 0.48407566 1
C C4 1 1.15088283 0.73960986 0.09328115 1
C C5 1 0.11484325 0.05123427 0.78837016 1
C C6 1 0.69423832 0.82529610 0.17914369 1
C C7 1 0.44402586 -0.14106520 0.74514488 1
C C8 1 0.45486641 0.20163294 0.41003983 1
C C9 1 0.77326624 1.00403885 0.37939897 1
| -154.229739 |
3,724 | C-157707-3900-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44551000
_cell_length_b 6.19877000
_cell_length_c 6.66611000
_cell_angle_alpha 100.72946000
_cell_angle_beta 99.20614000
_cell_angle_gamma 88.46831000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 98.00653067
_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 0.45889727 0.41007981 0.46408137 1
C C1 1 1.10750631 0.42038574 0.79857202 1
C C2 1 0.56267116 0.45319908 0.70221708 1
C C3 1 0.46656822 0.16279919 0.45518211 1
C C4 1 0.18304937 0.27620189 -0.05534987 1
C C5 1 0.71269932 0.93092819 -0.02845694 1
C C6 1 0.25334138 0.85226248 1.05254189 1
C C7 1 0.98882140 1.06532815 0.49207258 1
C C8 1 0.06375730 0.91938139 0.63704679 1
C C9 1 0.31803593 0.71048778 0.18280738 1
C C10 1 0.85513063 0.63348858 0.25576121 1
C C11 1 0.70502886 0.17860674 0.98147015 1
C C12 1 0.60866010 0.88622670 0.73338354 1
C C13 1 0.91882907 0.48849856 0.38319077 1
| -154.110369 |
5,210 | C-145346-824-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48787000
_cell_length_b 4.30430000
_cell_length_c 4.30503000
_cell_angle_alpha 80.39823000
_cell_angle_beta 90.01584000
_cell_angle_gamma 73.21764000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.46143699
_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 0.02747724 0.44926328 0.61416462 1
C C1 1 0.52747724 0.44926328 0.11416462 1
C C2 1 0.77720625 -0.05073682 0.86414227 1
C C3 1 0.27720625 0.94926318 0.36414227 1
C C4 1 0.83950818 0.82422209 0.55197574 1
C C5 1 0.58977917 0.32422218 0.80199809 1
C C6 1 0.08977917 0.32422218 0.30199809 1
C C7 1 0.33950818 0.82422209 0.05197574 1
| -154.544481 |
3,006 | C-92144-1112-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47807000
_cell_length_b 2.47817000
_cell_length_c 6.77839000
_cell_angle_alpha 68.55207000
_cell_angle_beta 111.44818000
_cell_angle_gamma 120.02818000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67046853
_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 0.81665730 0.36755069 0.13475864 1
C C1 1 0.53937781 0.64753859 0.71648237 1
C C2 1 0.26253608 -0.07470868 0.80042014 1
C C3 1 -0.01831152 0.20289799 0.38206527 1
C C4 1 0.42839754 0.75685959 0.05142440 1
C C5 1 0.37089649 0.81390122 0.46546168 1
| -154.526314 |
7,111 | C-142761-8059-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66456000
_cell_length_b 2.48183000
_cell_length_c 5.57212000
_cell_angle_alpha 77.10369000
_cell_angle_beta 70.78321000
_cell_angle_gamma 89.99389000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.49821199
_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 0.37741608 0.76714570 0.70468167 1
C C1 1 0.61083242 -0.00274922 0.23801105 1
C C2 1 -0.01617284 0.11217347 0.01353694 1
C C3 1 0.75103804 0.87654503 0.48014885 1
C C4 1 0.98968605 0.37659498 0.47995439 1
C C5 1 0.37148335 0.49715896 0.23833827 1
C C6 1 0.22303947 0.61195970 0.01365786 1
C C7 1 0.13910572 0.26755447 0.70438879 1
| -154.242669 |
1,097 | C-192651-1948-65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30424000
_cell_length_b 5.77239000
_cell_length_c 5.35829000
_cell_angle_alpha 111.78170000
_cell_angle_beta 73.19181000
_cell_angle_gamma 103.75037000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 117.06423532
_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 0.47615687 0.80722133 0.84429640 1
C C1 1 1.01803359 0.89895174 0.42437471 1
C C2 1 0.14121902 0.79913998 0.86970965 1
C C3 1 0.28329769 0.45824167 0.19452993 1
C C4 1 0.94868322 0.45056859 0.21899409 1
C C5 1 0.07339266 1.04481864 0.03164498 1
C C6 1 0.58033354 0.13881504 0.46391973 1
C C7 1 0.35184554 0.21323715 1.02989900 1
C C8 1 0.63158352 0.07896803 0.90841518 1
C C9 1 0.84491012 0.11861874 0.60005435 1
C C10 1 0.48894283 0.67886263 0.29737854 1
C C11 1 0.34952685 0.90129694 0.40271524 1
C C12 1 0.93581662 0.57872296 0.76615324 1
C C13 1 0.81398537 0.67199549 0.31435691 1
C C14 1 0.07541514 0.35593701 0.65989322 1
C C15 1 0.40630490 0.35795943 0.64069602 1
C C16 1 0.61001228 0.58561033 0.75072674 1
C C17 1 0.79374292 0.17921739 0.15546087 1
| -154.132514 |
10,001 | C-102922-4323-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48090000
_cell_length_b 5.95997000
_cell_length_c 5.96072000
_cell_angle_alpha 119.49335000
_cell_angle_beta 78.01255000
_cell_angle_gamma 77.99691000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.88339659
_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 0.76851059 0.12162547 0.40126575 1
C C1 1 0.90834749 0.35737958 0.88143906 1
C C2 1 -0.04218059 0.73829929 0.40274527 1
C C3 1 0.76883010 0.73643639 0.78607355 1
C C4 1 0.69904017 0.33378582 0.32619908 1
C C5 1 1.16516874 0.15412335 0.57438866 1
C C6 1 0.69897586 0.66177530 0.99841794 1
C C7 1 0.04627750 0.51289569 0.45237727 1
C C8 1 0.04613706 0.78803845 0.17755914 1
C C9 1 0.30572307 -0.10961051 0.55493601 1
C C10 1 0.16550110 0.90952652 0.81850646 1
C C11 1 0.90852321 0.21665634 0.02194271 1
| -154.171603 |
3,012 | C-28262-8273-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47821000
_cell_length_b 3.53396000
_cell_length_c 8.87592000
_cell_angle_alpha 108.84128000
_cell_angle_beta 73.77851000
_cell_angle_gamma 110.54734000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.66946030
_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 0.54760187 0.81841009 0.13201430 1
C C1 1 0.43883959 0.38017836 0.02314327 1
C C2 1 0.38455907 0.47317093 0.62436718 1
C C3 1 -0.05765293 0.99942312 0.83032925 1
C C4 1 0.43217665 0.25458540 0.46900071 1
C C5 1 -0.00466208 -0.09110944 0.22964690 1
C C6 1 0.81012623 0.12015206 0.02108754 1
C C7 1 0.95555116 1.13304384 0.38443855 1
C C8 1 -0.16866486 0.56130812 0.72163265 1
C C9 1 0.56941611 0.25905922 0.83225774 1
| -154.156969 |
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