Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
4,802 | C-41282-3668-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46325000
_cell_length_b 3.80163000
_cell_length_c 8.26632000
_cell_angle_alpha 104.67400000
_cell_angle_beta 107.34199000
_cell_angle_gamma 108.91478000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.43777431
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.19764113 0.60145237 0.18508138 1
C C1 1 0.84482048 0.29359163 -0.01357531 1
C C2 1 0.33479170 0.42613857 0.91064224 1
C C3 1 0.45640214 1.25551322 0.61917216 1
C C4 1 0.68713846 0.26533785 0.34278208 1
C C5 1 0.33532550 -0.04224165 0.14421225 1
C C6 1 -0.16439426 0.64404641 0.30195617 1
C C7 1 0.69758742 -0.08494544 0.02758351 1
C C8 1 0.07126751 0.30452659 0.70984011 1
C C9 1 0.19591123 0.13250186 0.41841052 1
| -154.218253 |
1,204 | C-126161-9940-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44723000
_cell_length_b 4.19319000
_cell_length_c 8.40670000
_cell_angle_alpha 56.97148000
_cell_angle_beta 72.99470000
_cell_angle_gamma 89.96962000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.79235129
_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 0.23198781 0.56129572 0.17730125 1
C C1 1 0.67248432 0.98782038 0.24190588 1
C C2 1 0.09083096 0.58023716 0.82582613 1
C C3 1 0.26248745 0.23761977 1.15206878 1
C C4 1 0.84422724 0.13460820 0.57273736 1
C C5 1 0.87811809 0.48379604 0.53871680 1
C C6 1 0.49011534 0.45540491 0.92542724 1
C C7 1 0.72418306 0.70783124 0.18593058 1
C C8 1 0.31259955 0.91086080 0.60369078 1
C C9 1 0.43273688 0.71885518 0.48447021 1
| -154.21889 |
4,619 | C-28260-8517-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47985000
_cell_length_b 2.56416000
_cell_length_c 5.73095000
_cell_angle_alpha 90.40454000
_cell_angle_beta 77.55898000
_cell_angle_gamma 89.98867000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.58492358
_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 0.53930790 0.79283739 0.08343320 1
C C1 1 0.19309569 0.29161857 0.77837496 1
C C2 1 0.77067493 0.28872414 0.62329433 1
C C3 1 0.42227324 0.78397233 0.31831728 1
C C4 1 1.11200016 0.79396621 0.93911518 1
C C5 1 0.85038678 0.78457626 0.46270186 1
| -154.290934 |
5,032 | C-47640-4572-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43082000
_cell_length_b 3.94390000
_cell_length_c 6.26554000
_cell_angle_alpha 108.81786000
_cell_angle_beta 89.93228000
_cell_angle_gamma 89.91400000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.85635719
_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 0.67793936 0.75822098 0.54509328 1
C C1 1 0.67786804 0.42185588 0.87727826 1
C C2 1 0.67794898 0.25835794 0.04514840 1
C C3 1 0.17787720 0.67190423 0.62728721 1
C C4 1 0.67794224 0.92212211 0.37740830 1
C C5 1 0.17797658 0.00854895 0.29526064 1
C C6 1 0.17790142 0.17225294 0.12743560 1
C C7 1 1.17790079 0.50812627 0.79508920 1
| -154.46363 |
4,763 | C-172933-8739-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43015000
_cell_length_b 2.42999000
_cell_length_c 8.78440000
_cell_angle_alpha 105.13186000
_cell_angle_beta 88.18134000
_cell_angle_gamma 120.01831000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.05424119
_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 0.29692452 0.85496784 0.83401912 1
C C1 1 0.30796804 0.02690843 0.50000516 1
C C2 1 -0.03617184 0.18819432 0.83397511 1
C C3 1 0.78649630 0.97876044 0.16688427 1
C C4 1 0.45245468 0.31101141 0.16627281 1
C C5 1 -0.02516420 0.36037616 0.49988982 1
| -154.464414 |
8,044 | C-134204-8080-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44141000
_cell_length_b 4.18873000
_cell_length_c 6.65428000
_cell_angle_alpha 110.61265000
_cell_angle_beta 100.46957000
_cell_angle_gamma 90.01199000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 62.48013009
_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 0.76638756 0.70533466 0.37596381 1
C C1 1 0.45705410 0.65741946 0.76265117 1
C C2 1 0.44008896 -0.01860279 0.72437691 1
C C3 1 0.10645021 0.35070022 0.05544723 1
C C4 1 0.66031889 0.46120870 0.16243788 1
C C5 1 -0.01630807 0.18431204 0.81397328 1
C C6 1 1.31973798 0.81606295 0.48252296 1
C C7 1 0.96288017 0.50640077 0.77300716 1
| -154.237328 |
2,576 | C-28260-8517-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43973000
_cell_length_b 4.23036000
_cell_length_c 7.75387000
_cell_angle_alpha 122.73019000
_cell_angle_beta 80.89849000
_cell_angle_gamma 90.02755000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.12401880
_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 0.68749736 0.69445521 0.65525914 1
C C1 1 0.19540592 0.15859433 0.62668556 1
C C2 1 0.85823233 0.78127050 0.29177334 1
C C3 1 0.19486656 0.52346209 0.64119340 1
C C4 1 0.64728477 0.09854899 0.72048444 1
C C5 1 0.96994743 0.92725269 1.04720894 1
C C6 1 0.30536365 0.88645470 0.39616056 1
C C7 1 0.47717144 0.07135433 1.03398052 1
C C8 1 -0.03094394 0.59063390 1.06106073 1
C C9 1 0.51688960 0.34478345 0.96791577 1
| -154.253605 |
5,686 | C-177248-5809-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48716000
_cell_length_b 4.97296000
_cell_length_c 5.55927000
_cell_angle_alpha 77.08475000
_cell_angle_beta 102.92123000
_cell_angle_gamma 90.00715000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.23350661
_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 0.04911419 0.84905995 0.77995980 1
C C1 1 0.71565695 0.51576544 0.11329602 1
C C2 1 0.29885656 0.47413987 0.27971563 1
C C3 1 0.96564307 0.14076659 0.61308422 1
C C4 1 0.29865070 0.97410830 0.27979165 1
C C5 1 0.63210794 0.30740281 -0.05354457 1
C C6 1 0.38212182 0.68240166 0.44666723 1
C C7 1 0.38238298 0.18244754 0.44666291 1
C C8 1 0.96538192 0.64072072 0.61308854 1
C C9 1 0.04890833 0.34902838 0.78003581 1
C C10 1 0.63231656 0.80744111 0.94638407 1
C C11 1 0.71544833 1.01572715 0.11336737 1
| -154.553435 |
5,663 | C-73621-2756-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50666000
_cell_length_b 3.42067000
_cell_length_c 6.83305000
_cell_angle_alpha 89.85836000
_cell_angle_beta 111.45552000
_cell_angle_gamma 111.54431000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.12802092
_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 0.66421038 0.53278082 0.35470673 1
C C1 1 0.66415660 0.86043458 0.19103083 1
C C2 1 0.66368876 0.85996812 0.69105454 1
C C3 1 0.37204231 0.06834125 0.79525102 1
C C4 1 0.37223899 0.74082252 0.95906033 1
C C5 1 0.66362325 0.53211856 -0.14522575 1
C C6 1 0.37259500 1.06901238 0.29517638 1
C C7 1 0.37268671 0.74130286 0.45902942 1
| -154.12454 |
3,709 | C-76058-7769-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48793000
_cell_length_b 4.30481000
_cell_length_c 4.97329000
_cell_angle_alpha 125.27434000
_cell_angle_beta 90.00838000
_cell_angle_gamma 89.99296000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.48474756
_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 0.00157357 0.50412422 0.17333518 1
C C1 1 0.00161429 0.75413634 0.04832004 1
C C2 1 1.00157357 0.50412422 0.67333518 1
C C3 1 0.50160172 0.25414957 0.54818090 1
C C4 1 0.50156100 0.00413746 0.67319604 1
C C5 1 0.00161429 0.75413634 0.54832004 1
C C6 1 0.50160172 0.25414957 0.04818090 1
C C7 1 0.50156100 1.00413746 0.17319604 1
| -154.542524 |
193 | C-176685-9184-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27357000
_cell_length_b 3.26945000
_cell_length_c 4.23743000
_cell_angle_alpha 95.19180000
_cell_angle_beta 123.98725000
_cell_angle_gamma 99.14742000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.22406297
_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 0.28032118 0.54650779 0.93317984 1
C C1 1 0.71573875 0.81537778 0.31470844 1
C C2 1 0.16571362 0.60188229 0.55158011 1
C C3 1 0.07647138 0.17578352 0.31442984 1
C C4 1 0.96277833 0.23007801 -0.06700237 1
C C5 1 0.52682424 0.96372820 0.55148134 1
| -154.200214 |
254 | C-90825-876-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47381000
_cell_length_b 4.11779000
_cell_length_c 4.28196000
_cell_angle_alpha 89.99505000
_cell_angle_beta 90.00058000
_cell_angle_gamma 89.99625000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.61874228
_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 0.34392777 0.72464420 0.68756980 1
C C1 1 0.84443236 0.35025391 0.18751841 1
C C2 1 -0.15561235 0.22463182 0.52083259 1
C C3 1 0.34442225 0.35024050 0.68752372 1
C C4 1 0.34418749 0.85026194 0.02086978 1
C C5 1 -0.15610616 0.85023495 0.52085773 1
C C6 1 0.84416693 0.72464310 0.18756332 1
C C7 1 0.34444991 0.22464278 0.02084074 1
| -154.52098 |
9,016 | C-96696-5300-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48164000
_cell_length_b 3.68853000
_cell_length_c 4.21645000
_cell_angle_alpha 75.13025000
_cell_angle_beta 89.94984000
_cell_angle_gamma 70.37114000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98076379
_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 0.58739689 0.61847974 0.24013561 1
C C1 1 0.78611296 0.22042111 0.16479481 1
C C2 1 0.32775711 0.13360636 0.66888116 1
C C3 1 0.90624190 0.97630903 0.53823671 1
C C4 1 0.10725026 0.57866054 0.46272190 1
C C5 1 0.36436368 1.06399433 1.03382562 1
| -154.309387 |
8,657 | C-136204-3885-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45525000
_cell_length_b 6.42712000
_cell_length_c 5.55382000
_cell_angle_alpha 109.89496000
_cell_angle_beta 89.95103000
_cell_angle_gamma 101.03651000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.68915475
_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 0.38303929 0.46690319 0.89897250 1
C C1 1 0.07524022 0.85158307 1.09029106 1
C C2 1 1.37789561 0.45695925 0.63107280 1
C C3 1 0.57913900 0.86181651 0.67020049 1
C C4 1 0.80098231 0.30314881 0.26810938 1
C C5 1 0.15433326 1.01502586 0.37250130 1
C C6 1 1.27663672 0.25301064 0.39799256 1
C C7 1 0.46282248 0.62625128 0.49362195 1
C C8 1 -0.05318259 0.59219104 0.05742629 1
C C9 1 0.25422986 0.20891453 0.87203821 1
C C10 1 -0.39244660 0.91427512 0.96231723 1
C C11 1 0.14090380 -0.01285732 0.62467519 1
C C12 1 0.73166067 0.16550039 1.00380227 1
C C13 1 0.92849698 0.55553451 0.31817886 1
| -154.171253 |
5,520 | C-148254-5891-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31657000
_cell_length_b 3.31846000
_cell_length_c 4.88233000
_cell_angle_alpha 107.18231000
_cell_angle_beta 72.85840000
_cell_angle_gamma 82.66724000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.67998906
_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 0.75110694 -0.04216355 0.77695871 1
C C1 1 0.46283121 0.79113935 0.61053155 1
C C2 1 0.45188946 0.25776149 0.09397931 1
C C3 1 0.63984259 0.61504691 0.26029258 1
C C4 1 0.28552980 0.96894469 0.25986412 1
C C5 1 1.09388940 0.61415821 1.09388140 1
C C6 1 0.10813038 0.59930213 0.77660495 1
C C7 1 0.10855391 0.14540036 0.61045529 1
| -154.167573 |
2,026 | C-130546-1595-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48131000
_cell_length_b 3.68752000
_cell_length_c 4.89795000
_cell_angle_alpha 113.03607000
_cell_angle_beta 120.49788000
_cell_angle_gamma 70.37631000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99971142
_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 0.59850089 0.64196658 -0.11641446 1
C C1 1 0.62100514 1.00066787 0.58567560 1
C C2 1 0.63709694 0.55486954 0.37918240 1
C C3 1 0.30721512 0.48477864 1.01415965 1
C C4 1 0.32319567 1.03926502 0.80733080 1
C C5 1 0.34692764 0.39883093 0.51069950 1
| -154.309608 |
6,162 | C-176659-6916-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45651000
_cell_length_b 4.76998000
_cell_length_c 4.95997000
_cell_angle_alpha 86.31844000
_cell_angle_beta 117.32589000
_cell_angle_gamma 89.79040000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.45129135
_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 0.09489899 0.54346654 0.28922137 1
C C1 1 0.30530812 0.28817918 0.74952420 1
C C2 1 0.91084325 0.64724088 0.99757335 1
C C3 1 0.44099314 0.67295623 0.50763683 1
C C4 1 0.33824477 1.08978772 -0.01576830 1
C C5 1 0.99214431 0.30049868 0.42841332 1
C C6 1 1.01301886 0.89142600 0.85934984 1
C C7 1 0.56471614 0.51803910 0.77931833 1
C C8 1 0.66703906 0.10213967 0.30393394 1
C C9 1 0.70079276 0.90204772 0.53770703 1
| -154.195935 |
9,241 | C-40106-2927-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54353000
_cell_length_b 4.22871000
_cell_length_c 5.56542000
_cell_angle_alpha 90.03110000
_cell_angle_beta 90.12951000
_cell_angle_gamma 90.03049000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.86065660
_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 0.88509414 0.05117806 0.71629370 1
C C1 1 0.88608243 0.57989841 0.47763947 1
C C2 1 0.38475217 0.91859648 0.84710213 1
C C3 1 -0.11318834 0.89337285 0.47736485 1
C C4 1 0.38475756 0.42052177 0.09394924 1
C C5 1 -0.11395369 0.41865100 0.24801023 1
C C6 1 0.88471214 0.42300587 0.71641554 1
C C7 1 0.38504565 0.05428064 0.09375243 1
C C8 1 0.38440507 0.55573854 0.84723902 1
C C9 1 0.88647947 0.05533527 0.24783789 1
| -154.143431 |
1,513 | C-72732-3061-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46534000
_cell_length_b 5.81204000
_cell_length_c 3.38326000
_cell_angle_alpha 97.67819000
_cell_angle_beta 111.34169000
_cell_angle_gamma 64.86475000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.86497926
_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 0.84869117 0.63896692 0.74076012 1
C C1 1 0.80302402 0.23860032 0.85360520 1
C C2 1 0.11764966 0.96348093 0.92685471 1
C C3 1 1.13255453 0.76408561 0.55846302 1
C C4 1 0.15738918 0.36382108 -0.18799265 1
C C5 1 0.83381683 0.83852804 0.10925340 1
| -154.160053 |
1,137 | C-150701-1347-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41684000
_cell_length_b 4.95179000
_cell_length_c 7.76142000
_cell_angle_alpha 113.47525000
_cell_angle_beta 75.62299000
_cell_angle_gamma 122.26831000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 101.73998859
_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 0.03290285 0.34628839 0.18462660 1
C C1 1 -0.14380612 0.18141738 0.45080991 1
C C2 1 0.86949343 0.00626515 0.57150083 1
C C3 1 0.53244366 0.61617730 0.18835106 1
C C4 1 0.43944672 0.89640257 0.32188180 1
C C5 1 0.77907704 0.29112855 0.91138061 1
C C6 1 0.29322606 0.94546642 0.15537017 1
C C7 1 -0.04630877 0.55123303 0.56576371 1
C C8 1 0.57052509 0.59129000 0.72776910 1
C C9 1 0.31767863 0.05651018 0.81358624 1
C C10 1 1.16175872 0.25150459 0.74967401 1
C C11 1 0.69954412 0.49562907 0.29254763 1
C C12 1 0.19981966 0.22548618 0.28874439 1
C C13 1 0.00328768 0.74972044 0.44459408 1
C C14 1 0.41482199 0.78573126 0.66351049 1
C C15 1 0.72953841 0.09259935 0.03259560 1
C C16 1 0.87629151 0.66070615 0.02652496 1
C C17 1 0.86329532 0.83621158 0.90581801 1
| -154.146406 |
3,033 | C-13651-5621-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41522000
_cell_length_b 4.33842000
_cell_length_c 3.32353000
_cell_angle_alpha 90.41497000
_cell_angle_beta 131.68859000
_cell_angle_gamma 90.04104000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.53871834
_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 0.62680748 0.19633613 0.33728495 1
C C1 1 0.95767770 0.84711691 0.29289313 1
C C2 1 0.97942894 0.19642192 0.33707148 1
C C3 1 0.35290700 0.36328718 0.79184676 1
C C4 1 0.60497817 0.84705811 0.29314504 1
C C5 1 0.70794599 0.36328000 0.79157803 1
C C6 1 0.23153922 0.68018511 -0.16160650 1
C C7 1 0.87655119 0.68023564 0.83859871 1
| -154.187801 |
9,859 | C-41290-3170-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41158000
_cell_length_b 3.41255000
_cell_length_c 5.94156000
_cell_angle_alpha 100.31193000
_cell_angle_beta 115.74477000
_cell_angle_gamma 86.08060000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.29668357
_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 0.30258406 0.90194254 1.06405014 1
C C1 1 0.46939904 0.54943370 0.39927636 1
C C2 1 1.00662313 0.53106409 0.91604826 1
C C3 1 0.78431700 0.38277457 0.06396713 1
C C4 1 0.16414391 0.17580130 0.24000612 1
C C5 1 0.11265352 0.14007454 0.63186871 1
C C6 1 0.12537980 0.89962594 0.40435184 1
C C7 1 0.81826191 0.42944715 0.63090787 1
C C8 1 0.68573376 0.69636213 0.24012656 1
C C9 1 0.34927088 0.18517453 0.91203981 1
| -154.09302 |
4,359 | C-126171-2991-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58812000
_cell_length_b 4.43619000
_cell_length_c 5.49324000
_cell_angle_alpha 57.47329000
_cell_angle_beta 53.07851000
_cell_angle_gamma 73.22394000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.86225388
_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 0.04009168 0.98814285 0.09890215 1
C C1 1 0.48015914 0.49841606 0.87520721 1
C C2 1 -0.06837027 0.72088110 0.64070207 1
C C3 1 0.55608802 0.16500953 0.83034895 1
C C4 1 0.31534354 0.36182941 0.26710705 1
C C5 1 0.86397273 0.13954401 0.50143034 1
C C6 1 1.03024650 0.61171010 0.90897666 1
C C7 1 0.75552704 0.87199194 0.04325222 1
C C8 1 0.76533573 0.24832109 0.23326813 1
C C9 1 0.23973900 0.69529002 0.31171032 1
| -154.152726 |
7,919 | C-176667-771-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47918000
_cell_length_b 3.68530000
_cell_length_c 4.21471000
_cell_angle_alpha 74.95061000
_cell_angle_beta 89.87282000
_cell_angle_gamma 70.47456000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.89695725
_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 0.80880860 0.61078268 0.33494596 1
C C1 1 0.03358605 0.16466759 0.54131666 1
C C2 1 0.77711151 0.67938034 0.97013005 1
C C3 1 0.35549755 0.52223923 0.83962626 1
C C4 1 0.23082025 0.76709265 0.46587108 1
C C5 1 0.55189724 0.12538582 0.76344319 1
| -154.301232 |
5,886 | C-90819-6500-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06239000
_cell_length_b 4.50775000
_cell_length_c 5.19442000
_cell_angle_alpha 59.40657000
_cell_angle_beta 66.17482000
_cell_angle_gamma 77.30792000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.45568414
_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 0.20147327 0.61471984 0.61272229 1
C C1 1 0.20147337 0.11477169 0.11256525 1
C C2 1 0.53496677 0.94799446 -0.05411790 1
C C3 1 0.70134474 0.61464449 0.11258134 1
C C4 1 0.70109578 1.11452225 0.61283645 1
C C5 1 1.03426038 0.94762435 0.44606766 1
C C6 1 0.53484420 0.44779929 0.44601673 1
C C7 1 1.03461449 0.44785674 0.94590488 1
| -154.403751 |
7,241 | C-76038-158-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08732000
_cell_length_b 4.21022000
_cell_length_c 4.85706000
_cell_angle_alpha 89.94626000
_cell_angle_beta 87.37505000
_cell_angle_gamma 64.72913000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.01959800
_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 -0.03127209 0.49106306 0.92917551 1
C C1 1 -0.03659148 0.65948606 0.17929414 1
C C2 1 -0.03659148 0.15948606 0.92929414 1
C C3 1 0.96872791 -0.00893694 0.67917551 1
C C4 1 -0.03659148 0.65948606 0.67929414 1
C C5 1 0.96872791 0.49106306 0.42917551 1
C C6 1 0.96340852 0.15948606 0.42929414 1
C C7 1 0.96872791 0.99106306 0.17917551 1
| -154.453988 |
4,811 | C-106867-6371-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43836000
_cell_length_b 5.52071000
_cell_length_c 6.55088000
_cell_angle_alpha 113.08972000
_cell_angle_beta 95.88189000
_cell_angle_gamma 89.90673000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 113.68528375
_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 0.25879180 0.39649576 0.62823016 1
C C1 1 1.03067307 0.38595399 0.98453312 1
C C2 1 0.69664757 0.52151484 -0.06715973 1
C C3 1 0.30981473 0.17030134 0.22472341 1
C C4 1 0.31925755 0.31221393 0.82455150 1
C C5 1 0.45757909 -0.05275614 0.06314487 1
C C6 1 0.51038477 0.88018371 0.83719156 1
C C7 1 0.50780871 -0.02654121 0.49905658 1
C C8 1 0.64735887 0.74800908 0.33641069 1
C C9 1 0.92533248 0.53219054 0.57690351 1
C C10 1 0.87241600 0.54529490 0.37210830 1
C C11 1 0.60214596 0.74759288 0.12575178 1
C C12 1 0.35631051 0.17115675 0.43564497 1
C C13 1 0.45681683 1.04006170 0.72523881 1
C C14 1 0.63883787 0.60708819 0.73739514 1
C C15 1 1.08136879 0.37101584 0.18848284 1
| -154.182757 |
9,329 | C-96692-7228-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47344000
_cell_length_b 4.23331000
_cell_length_c 5.45940000
_cell_angle_alpha 89.99075000
_cell_angle_beta 89.98783000
_cell_angle_gamma 89.99848000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.16449249
_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 0.18646036 0.79376661 0.66979884 1
C C1 1 0.18641916 0.46259680 1.04350636 1
C C2 1 0.68685506 0.44160452 0.40967807 1
C C3 1 0.68652849 -0.03439211 0.75643851 1
C C4 1 0.68647333 0.30529000 0.14762993 1
C C5 1 1.18665329 0.66286919 0.40962503 1
C C6 1 0.18628706 0.46245913 0.77588029 1
C C7 1 0.68651358 0.96570788 0.06211348 1
C C8 1 1.18641529 0.79398353 0.14931329 1
C C9 1 0.68652287 0.30524306 0.67164371 1
| -154.352748 |
1,065 | C-72744-8833-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68878000
_cell_length_b 2.48086000
_cell_length_c 4.84112000
_cell_angle_alpha 104.89809000
_cell_angle_beta 122.58748000
_cell_angle_gamma 70.32575000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98836662
_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 0.46426403 0.63978018 0.78679489 1
C C1 1 0.52075245 0.89579751 0.35834579 1
C C2 1 0.80824172 0.31756325 0.48920187 1
C C3 1 0.28164435 0.12019068 0.56505127 1
C C4 1 0.22483608 -0.13543358 0.99324335 1
C C5 1 0.93709827 0.44300835 0.86224252 1
| -154.310072 |
3,570 | C-126173-3769-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42992000
_cell_length_b 3.02309000
_cell_length_c 6.41658000
_cell_angle_alpha 76.41144000
_cell_angle_beta 91.41007000
_cell_angle_gamma 69.38623000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.58312270
_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 0.37727871 0.01619607 0.10507109 1
C C1 1 1.04287500 0.68556268 0.43871595 1
C C2 1 0.82115632 0.12863233 0.99360576 1
C C3 1 0.71085665 1.34891940 0.77126764 1
C C4 1 0.48611101 -0.20088001 0.32766409 1
C C5 1 0.15343291 0.46437603 0.66088176 1
| -154.443039 |
3,532 | C-157672-8945-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34132000
_cell_length_b 3.53155000
_cell_length_c 5.37570000
_cell_angle_alpha 87.77438000
_cell_angle_beta 94.26615000
_cell_angle_gamma 104.03399000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.35541750
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.09921416 0.33963268 0.34787797 1
C C1 1 0.65969835 0.15378412 0.26809964 1
C C2 1 0.18846784 0.27964710 0.89242431 1
C C3 1 0.40062235 0.42964799 0.14028381 1
C C4 1 0.48856187 0.37027680 0.68465002 1
C C5 1 0.66008923 0.82548168 0.10604940 1
C C6 1 0.36985025 0.06626112 0.48050434 1
C C7 1 0.21798354 0.64450028 0.55143395 1
C C8 1 0.92674108 0.88341816 -0.07420441 1
C C9 1 -0.07177447 0.55529527 0.76434048 1
| -154.136595 |
9,831 | C-13927-8536-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42572000
_cell_length_b 4.21781000
_cell_length_c 4.21704000
_cell_angle_alpha 90.22242000
_cell_angle_beta 90.00377000
_cell_angle_gamma 90.02355000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.14516076
_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 0.63589737 0.37393115 0.37674973 1
C C1 1 0.63536469 0.96685952 -0.03095176 1
C C2 1 0.13583463 0.40130587 0.53244241 1
C C3 1 0.13523317 0.81093695 -0.05920451 1
C C4 1 0.63549208 0.31459309 0.02846068 1
C C5 1 0.13563196 0.46282142 0.88077485 1
| -154.312405 |
9,207 | C-136383-1442-73 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43245000
_cell_length_b 6.76717000
_cell_length_c 7.66823000
_cell_angle_alpha 94.04375000
_cell_angle_beta 100.22496000
_cell_angle_gamma 72.54661000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 118.48153309
_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 0.30905825 0.34584925 0.24073624 1
C C1 1 0.65070912 0.71533127 0.65454288 1
C C2 1 0.44649695 0.12751048 0.18448984 1
C C3 1 0.64941307 0.51749724 0.98612164 1
C C4 1 0.16814020 0.81354409 0.10213347 1
C C5 1 0.55176469 0.84365840 0.81807434 1
C C6 1 0.67777112 0.46120142 0.17595318 1
C C7 1 1.00952076 1.03068322 0.15802872 1
C C8 1 0.35936734 0.07012501 0.81006083 1
C C9 1 -0.04970927 0.47230143 0.70228507 1
C C10 1 0.42318620 0.34941852 0.43897127 1
C C11 1 0.06103231 0.74706703 0.54698688 1
C C12 1 0.45461370 0.68364946 0.26659511 1
C C13 1 0.76924487 1.17649465 0.81234470 1
C C14 1 0.63979114 0.74490844 0.99085903 1
C C15 1 0.57452946 0.41023465 0.81044810 1
C C16 1 -0.01806429 0.72065963 0.37140723 1
C C17 1 0.95313086 0.36657031 0.52681606 1
| -154.072264 |
5,459 | C-194833-9194-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47062000
_cell_length_b 8.08701000
_cell_length_c 7.54439000
_cell_angle_alpha 71.74609000
_cell_angle_beta 80.55775000
_cell_angle_gamma 98.77012000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 137.82756644
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.13292995 1.01763867 0.43479473 1
C C1 1 0.58795268 0.53928143 0.05391628 1
C C2 1 0.17977777 0.83243744 0.16330497 1
C C3 1 1.22632801 1.00475767 0.23234046 1
C C4 1 0.01296761 0.63775148 0.30221694 1
C C5 1 0.65821318 0.31082282 0.67480849 1
C C6 1 0.82515010 0.09864508 0.12880095 1
C C7 1 0.53011954 0.37269466 0.00186417 1
C C8 1 0.42621112 0.59192571 0.42786457 1
C C9 1 0.39928398 0.69468577 0.57509175 1
C C10 1 0.84695530 0.84989597 0.84715157 1
C C11 1 0.76514007 0.87477632 0.03527314 1
C C12 1 0.74417979 0.67093094 0.86672322 1
C C13 1 0.24606023 0.35680618 0.54717993 1
C C14 1 -0.13712639 0.32041009 0.28545680 1
C C15 1 0.27044424 0.25212959 0.40137584 1
C C16 1 1.01711287 0.52278192 0.17997238 1
C C17 1 -0.19977577 0.62126051 0.69862534 1
C C18 1 0.90851850 0.07477158 0.93926333 1
C C19 1 -0.06661752 0.28184361 0.10462676 1
C C20 1 0.49391403 0.11698559 0.81093101 1
C C21 1 0.53627538 -0.07122881 0.54052736 1
C C22 1 0.65652071 0.42566354 0.79163926 1
C C23 1 0.44730581 -0.05369546 0.74118564 1
| -154.176832 |
414 | C-172914-2327-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44411000
_cell_length_b 4.84116000
_cell_length_c 7.39738000
_cell_angle_alpha 67.12306000
_cell_angle_beta 89.82087000
_cell_angle_gamma 59.71254000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.55736950
_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 0.62326010 1.04884498 0.69277760 1
C C1 1 0.79262554 0.87760277 0.40230549 1
C C2 1 0.36998504 0.29987351 0.27363512 1
C C3 1 0.43243880 0.73796064 0.35129711 1
C C4 1 -0.34903062 0.52066506 0.73611310 1
C C5 1 0.76016056 0.40991198 -0.04117114 1
C C6 1 0.70462766 0.46538421 0.30499593 1
C C7 1 0.98062622 0.19177901 0.70834552 1
C C8 1 0.92685654 0.74599155 0.64123504 1
C C9 1 0.29944256 0.36984491 0.05594843 1
| -154.244233 |
5,450 | C-9643-4757-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92549000
_cell_length_b 4.85735000
_cell_length_c 5.39262000
_cell_angle_alpha 81.87887000
_cell_angle_beta 94.49736000
_cell_angle_gamma 120.33577000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.85212105
_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 0.70407085 0.01428542 0.84433761 1
C C1 1 0.37241152 0.18154378 0.51032694 1
C C2 1 0.03745604 0.34763775 0.17754400 1
C C3 1 0.37241319 0.68154981 0.51033092 1
C C4 1 0.26215560 0.90435620 0.39872182 1
C C5 1 0.26213385 0.40435162 0.39872684 1
C C6 1 0.70408417 0.51429975 0.84431781 1
C C7 1 0.59436102 0.23717739 0.73256335 1
C C8 1 0.92662676 0.57021019 1.06622099 1
C C9 1 1.03750799 0.84766254 0.17754026 1
C C10 1 -0.07340146 0.07018395 0.06623982 1
C C11 1 0.59437587 0.73719280 0.73255854 1
| -154.439269 |
406 | C-107742-8736-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43154000
_cell_length_b 5.11080000
_cell_length_c 5.63887000
_cell_angle_alpha 121.26544000
_cell_angle_beta 91.40694000
_cell_angle_gamma 102.98071000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.52341502
_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 0.79211385 0.90109515 0.70992712 1
C C1 1 0.54209244 0.40100438 0.96029153 1
C C2 1 0.12550421 0.56728454 0.04473952 1
C C3 1 0.04201589 0.40060397 0.46076623 1
C C4 1 0.37540572 0.06751723 0.79318593 1
C C5 1 0.29185920 0.90038363 0.21124926 1
C C6 1 0.62547639 0.56728990 0.54339541 1
C C7 1 0.87519749 1.06676269 0.29473231 1
| -154.444224 |
5,695 | C-126151-6380-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42988000
_cell_length_b 2.43023000
_cell_length_c 8.49465000
_cell_angle_alpha 81.79786000
_cell_angle_beta 83.95901000
_cell_angle_gamma 60.00063000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.96409742
_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 0.64726444 0.14528502 0.99901424 1
C C1 1 0.63036646 0.04011078 0.32875916 1
C C2 1 0.96416973 0.37339886 0.32874659 1
C C3 1 0.62581663 -0.12346897 0.65966382 1
C C4 1 0.29304423 0.54284036 0.65986090 1
C C5 1 0.31447112 0.81189715 -0.00149832 1
| -154.459438 |
6,627 | C-53818-5632-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56061000
_cell_length_b 2.47897000
_cell_length_c 5.73303000
_cell_angle_alpha 77.54486000
_cell_angle_beta 90.13334000
_cell_angle_gamma 90.20979000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.53466536
_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 0.71872361 0.19267696 0.10146676 1
C C1 1 0.22136234 -0.03878220 0.56090520 1
C C2 1 0.22080864 0.53881272 0.40684367 1
C C3 1 0.71906665 0.62001685 0.24617037 1
C C4 1 0.72092516 0.87989087 0.72153403 1
C C5 1 0.72051460 0.30714220 0.86632637 1
| -154.287587 |
2,731 | C-148240-6826-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73893000
_cell_length_b 4.33873000
_cell_length_c 4.67649000
_cell_angle_alpha 56.76229000
_cell_angle_beta 71.18118000
_cell_angle_gamma 62.80304000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.19488497
_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 0.82098399 0.97467683 0.52884003 1
C C1 1 0.18349468 0.33158490 0.28737205 1
C C2 1 0.63481141 0.75348815 0.28044825 1
C C3 1 0.31734050 0.32413357 0.92451675 1
C C4 1 0.18606831 0.69351272 0.25306872 1
C C5 1 0.16723574 -0.31805925 0.59987514 1
C C6 1 0.37242784 0.91414167 0.50179835 1
C C7 1 0.42782321 0.88487648 0.02790801 1
C C8 1 0.57968786 0.78282560 0.75421360 1
C C9 1 0.68962532 0.34374738 0.85775992 1
C C10 1 0.82370473 0.33639157 0.49472487 1
C C11 1 0.84013130 0.98595088 0.18221152 1
| -154.08845 |
4,506 | C-134162-3158-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47222000
_cell_length_b 3.88980000
_cell_length_c 5.97321000
_cell_angle_alpha 88.91991000
_cell_angle_beta 78.06237000
_cell_angle_gamma 90.05015000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.18811202
_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 0.13354813 0.53233774 0.92762958 1
C C1 1 0.56907251 1.06224618 0.05957070 1
C C2 1 0.03817329 0.25047958 0.12404414 1
C C3 1 0.63327327 0.73850670 0.92809474 1
C C4 1 -0.30044624 1.07006256 0.79935156 1
C C5 1 0.36110647 0.33732002 0.48413654 1
C C6 1 0.23217749 0.26081821 0.73340770 1
C C7 1 -0.08173492 0.33295210 0.37056343 1
| -154.130974 |
1,683 | C-152603-7618-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42833000
_cell_length_b 5.49326000
_cell_length_c 3.80805000
_cell_angle_alpha 94.90355000
_cell_angle_beta 60.82881000
_cell_angle_gamma 96.66373000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.03038556
_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 0.60763068 0.97643104 0.82424381 1
C C1 1 1.16173817 0.86453716 0.71420543 1
C C2 1 -0.17015395 0.53164053 0.37940697 1
C C3 1 0.49500822 0.19795384 0.04708825 1
C C4 1 0.27572578 0.64338587 0.48991816 1
C C5 1 0.94109321 0.30986576 1.15745277 1
| -154.429103 |
7,546 | C-177254-1749-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48051000
_cell_length_b 2.48064000
_cell_length_c 8.29884000
_cell_angle_alpha 90.00549000
_cell_angle_beta 81.41188000
_cell_angle_gamma 120.02756000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.54901502
_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 0.57530802 0.28927562 0.74048631 1
C C1 1 1.07725751 0.04016307 0.48885716 1
C C2 1 0.78546798 0.39428276 0.42637175 1
C C3 1 -0.04942262 -0.02313331 0.67779107 1
C C4 1 0.44811608 1.22548442 0.92942363 1
C C5 1 0.73991019 0.87144531 -0.00838504 1
C C6 1 0.90865192 0.45619739 0.23994850 1
C C7 1 0.61639622 0.81004333 0.17802862 1
| -154.53189 |
9,593 | C-176679-1286-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54266000
_cell_length_b 2.44800000
_cell_length_c 6.46957000
_cell_angle_alpha 90.86023000
_cell_angle_beta 100.34006000
_cell_angle_gamma 85.56840000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.49694717
_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 0.11695572 0.81502333 0.82355007 1
C C1 1 1.17416374 0.31381295 0.93064767 1
C C2 1 0.35032114 0.81207741 0.26036243 1
C C3 1 0.46020141 0.81249534 0.48986908 1
C C4 1 0.29261462 0.31338862 0.15246920 1
C C5 1 0.00728777 0.81354475 0.59362894 1
| -154.066672 |
3,013 | C-72748-2386-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55039000
_cell_length_b 2.43761000
_cell_length_c 6.47534000
_cell_angle_alpha 91.32112000
_cell_angle_beta 100.46855000
_cell_angle_gamma 89.82975000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.57563033
_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 0.17783028 0.99028786 0.81462537 1
C C1 1 0.35450910 0.51406238 0.14397973 1
C C2 1 0.51725722 0.01664893 0.48181232 1
C C3 1 0.40961350 0.02073814 0.25216802 1
C C4 1 1.06499001 0.99703492 0.58481536 1
C C5 1 0.23605029 0.49715047 0.92243199 1
| -154.068312 |
647 | C-40112-2876-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31837000
_cell_length_b 3.51759000
_cell_length_c 3.51617000
_cell_angle_alpha 59.99918000
_cell_angle_beta 89.99685000
_cell_angle_gamma 89.99777000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.54405179
_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 0.37367117 0.89527425 0.40523244 1
C C1 1 0.53976973 0.35881729 0.17364175 1
C C2 1 0.03984730 0.89551255 0.10017272 1
C C3 1 0.87370496 0.35913566 0.86877256 1
C C4 1 0.20773853 0.66305565 -0.13115326 1
C C5 1 0.70773861 0.59086780 0.40520308 1
| -154.410098 |
5,611 | C-28230-7089-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43642000
_cell_length_b 7.97850000
_cell_length_c 6.86456000
_cell_angle_alpha 114.58770000
_cell_angle_beta 107.64731000
_cell_angle_gamma 107.78604000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 100.26657763
_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 0.29336266 0.70655300 0.74851647 1
C C1 1 -0.11291267 0.79954852 0.74980805 1
C C2 1 -0.24621135 0.11209074 0.39228923 1
C C3 1 0.88894137 0.80767029 0.32415568 1
C C4 1 1.21836274 0.35375364 0.07105124 1
C C5 1 0.70213492 0.50601800 0.87219435 1
C C6 1 0.15502773 0.01060533 0.81604419 1
C C7 1 1.15890025 1.01881334 0.39073756 1
C C8 1 0.84968476 0.26171652 0.32991045 1
C C9 1 1.22622169 0.69769641 0.26325466 1
C C10 1 0.20074795 0.55728394 0.81137133 1
C C11 1 0.34833291 0.31295516 0.26916602 1
C C12 1 0.82801235 0.46447970 1.06957847 1
C C13 1 0.81721359 0.12051561 -0.12352001 1
| -154.256227 |
7,230 | C-134204-8080-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50308000
_cell_length_b 3.87737000
_cell_length_c 7.95154000
_cell_angle_alpha 89.91142000
_cell_angle_beta 108.17533000
_cell_angle_gamma 90.00247000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 73.32210477
_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 0.11171614 -0.03066428 0.65085838 1
C C1 1 0.62990453 1.15712137 0.17456808 1
C C2 1 0.81649273 0.65292842 0.36306873 1
C C3 1 0.84840506 0.16130598 0.88975738 1
C C4 1 1.03541541 0.27903853 0.07830094 1
C C5 1 0.24172551 0.26815549 0.78339348 1
C C6 1 0.24198842 0.67086261 0.78364922 1
C C7 1 0.84854197 0.77646008 0.88994977 1
C C8 1 0.03537069 0.65572022 0.07844969 1
C C9 1 -0.18383632 0.27956891 0.36264787 1
C C10 1 -0.07187502 -0.03292735 0.47034119 1
C C11 1 0.62998378 0.77675632 0.17485067 1
| -154.135689 |
6,102 | C-13902-2321-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47530000
_cell_length_b 4.24769000
_cell_length_c 4.24977000
_cell_angle_alpha 51.94227000
_cell_angle_beta 89.98056000
_cell_angle_gamma 90.01329000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.18324549
_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 0.59301692 0.46159324 0.04458552 1
C C1 1 0.09288173 0.50801742 0.49888638 1
C C2 1 0.59287429 0.61849228 0.60973261 1
C C3 1 0.09289875 0.07310864 0.65585320 1
C C4 1 0.59281173 1.05337990 0.45275402 1
C C5 1 0.09295578 0.66497403 1.06401276 1
| -154.285423 |
8,088 | C-170877-2118-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50726000
_cell_length_b 6.73445000
_cell_length_c 6.31857000
_cell_angle_alpha 57.74132000
_cell_angle_beta 88.05881000
_cell_angle_gamma 86.36538000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.03989649
_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 -0.10007943 0.64349548 0.67506135 1
C C1 1 0.62066706 0.15921776 0.04059150 1
C C2 1 0.42027060 0.52886911 0.64506598 1
C C3 1 0.87714161 0.65052456 0.92016022 1
C C4 1 0.42019306 0.25387494 0.19526476 1
C C5 1 0.36553969 0.01973937 0.44924653 1
C C6 1 0.81759996 0.90970353 0.19549985 1
C C7 1 0.62039771 0.27943149 0.80000527 1
C C8 1 0.36231880 0.78811564 0.92006966 1
C C9 1 0.33773108 0.79517784 0.16531622 1
C C10 1 0.33740589 0.04020347 0.67538234 1
C C11 1 0.89958686 0.39862963 0.16503767 1
C C12 1 0.36560341 0.54857817 0.39134528 1
C C13 1 0.87410239 0.89017866 0.44933488 1
C C14 1 0.81699639 0.18494950 0.64515673 1
C C15 1 0.87399872 0.41902694 0.39124435 1
| -154.269374 |
7,228 | C-136249-3748-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50114000
_cell_length_b 4.93114000
_cell_length_c 6.03389000
_cell_angle_alpha 107.70341000
_cell_angle_beta 89.96659000
_cell_angle_gamma 120.48446000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.01455952
_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 0.22936922 0.39563506 0.88668647 1
C C1 1 0.16765597 0.83230632 0.76551282 1
C C2 1 0.80599416 0.47216580 0.76552035 1
C C3 1 0.42299324 1.09011419 0.26987133 1
C C4 1 0.21206178 0.87750293 0.53405949 1
C C5 1 0.36445983 0.53095211 0.16022213 1
C C6 1 0.00423369 0.17098076 0.16091908 1
C C7 1 0.52937563 0.19644531 0.53449754 1
C C8 1 0.86467974 1.03004831 0.88696667 1
C C9 1 1.05480494 0.72135402 0.26924063 1
| -154.1165 |
5,865 | C-189726-6424-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47945000
_cell_length_b 2.53604000
_cell_length_c 6.24899000
_cell_angle_alpha 66.96541000
_cell_angle_beta 101.48763000
_cell_angle_gamma 89.95495000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.30101349
_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 0.12289721 0.46404720 0.51754303 1
C C1 1 0.43374445 0.86428638 1.13723869 1
C C2 1 0.69403003 0.32080738 0.65996109 1
C C3 1 1.00397607 0.72194812 0.27977658 1
C C4 1 0.35327499 0.51756809 0.97621376 1
C C5 1 0.77556995 0.66714263 0.82111455 1
| -154.283925 |
9,937 | C-126165-3752-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27034000
_cell_length_b 3.27765000
_cell_length_c 3.63177000
_cell_angle_alpha 75.47838000
_cell_angle_beta 75.52699000
_cell_angle_gamma 80.80477000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.29301461
_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 0.57587899 0.52020842 0.83208126 1
C C1 1 0.30713536 0.57503467 0.21339026 1
C C2 1 -0.00943453 0.89218710 1.21367784 1
C C3 1 0.93618847 0.15857812 0.83234004 1
C C4 1 0.72337542 0.94639305 0.59505015 1
C C5 1 0.36200669 0.30669684 0.59502146 1
| -154.204357 |
7,052 | C-176687-5509-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51741000
_cell_length_b 3.51796000
_cell_length_c 3.31989000
_cell_angle_alpha 90.00068000
_cell_angle_beta 90.00457000
_cell_angle_gamma 120.03221000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.56535636
_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 0.97954498 0.49908258 1.00015736 1
C C1 1 0.21159879 0.26718024 0.16621340 1
C C2 1 0.67569404 0.19498741 0.66608205 1
C C3 1 0.67589364 0.49926540 0.33402166 1
C C4 1 0.21173469 -0.03690276 0.83417317 1
C C5 1 0.90794156 0.96331524 0.50018027 1
| -154.41111 |
3,789 | C-148280-4021-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48464000
_cell_length_b 4.08586000
_cell_length_c 6.56229000
_cell_angle_alpha 134.88755000
_cell_angle_beta 100.93649000
_cell_angle_gamma 89.99009000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.47809735
_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 0.57460418 -0.15451927 0.33596474 1
C C1 1 0.24751869 0.89407778 0.67901741 1
C C2 1 0.46208041 -0.14025370 0.10868315 1
C C3 1 0.96102803 1.08367694 1.10619171 1
C C4 1 0.07607071 0.62140675 0.33818005 1
C C5 1 0.73110480 0.33963699 0.65030146 1
C C6 1 0.79093309 0.81038200 0.76548463 1
C C7 1 0.30349940 0.36491881 0.79449555 1
| -154.368521 |
712 | C-34627-4459-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50366000
_cell_length_b 3.29814000
_cell_length_c 7.10818000
_cell_angle_alpha 65.95173000
_cell_angle_beta 88.60343000
_cell_angle_gamma 67.85890000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.06535584
_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 0.28401576 0.91341823 0.58253520 1
C C1 1 0.43623976 0.58317501 0.91345433 1
C C2 1 0.14089825 0.12171186 0.37547175 1
C C3 1 0.54171134 0.39778676 0.74014512 1
C C4 1 0.18116993 1.11369162 0.74017958 1
C C5 1 0.88348644 0.63844111 0.21750488 1
C C6 1 0.99047500 0.45352793 0.04424723 1
C C7 1 0.24503801 0.92167487 0.21759470 1
| -154.10968 |
5,444 | C-193940-9208-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43367000
_cell_length_b 3.08595000
_cell_length_c 6.40233000
_cell_angle_alpha 99.85834000
_cell_angle_beta 100.72815000
_cell_angle_gamma 66.78644000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.16200463
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.03421603 0.28634219 0.13472538 1
C C1 1 0.59201037 0.28370691 0.24549849 1
C C2 1 0.36715038 0.28648570 0.80092837 1
C C3 1 0.70096812 0.28596567 0.46756681 1
C C4 1 -0.07501194 0.28470066 0.91261321 1
C C5 1 0.25852425 0.28441538 0.57882493 1
| -154.444459 |
131 | C-96674-5773-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42993000
_cell_length_b 2.42941000
_cell_length_c 8.78168000
_cell_angle_alpha 74.95609000
_cell_angle_beta 74.09151000
_cell_angle_gamma 59.98975000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.70220548
_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 0.39785274 0.71811007 0.42997731 1
C C1 1 0.63254534 0.89793395 0.09699772 1
C C2 1 0.54639209 0.80709915 0.76403859 1
C C3 1 -0.03390684 0.23107419 0.09692588 1
C C4 1 0.87981105 0.14044538 0.76394677 1
C C5 1 0.06409562 0.38424857 0.43066923 1
| -154.456584 |
8 | C-56468-3855-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60057000
_cell_length_b 4.76632000
_cell_length_c 4.94049000
_cell_angle_alpha 58.74087000
_cell_angle_beta 89.85779000
_cell_angle_gamma 73.61634000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.44350979
_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 0.76643315 0.11819016 0.66044833 1
C C1 1 0.66218570 0.32519190 0.30725949 1
C C2 1 0.93392912 0.77297926 0.83327273 1
C C3 1 0.66226887 0.32521864 0.80723947 1
C C4 1 0.03746672 0.56608754 0.68679226 1
C C5 1 0.93378638 0.77299059 0.33325435 1
C C6 1 0.03739200 0.56605982 0.18681363 1
C C7 1 -0.23368834 1.11819889 0.16043134 1
| -154.178341 |
8,658 | C-141057-8821-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46610000
_cell_length_b 3.38303000
_cell_length_c 5.24940000
_cell_angle_alpha 90.82085000
_cell_angle_beta 90.07754000
_cell_angle_gamma 111.20399000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.82498147
_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 0.43226364 0.83783791 0.12330412 1
C C1 1 0.05373325 0.08906446 0.52338380 1
C C2 1 0.61740504 1.20933123 0.92306725 1
C C3 1 0.57592668 0.13450113 0.64836271 1
C C4 1 0.20764888 0.38977874 1.04883488 1
C C5 1 0.02198850 0.01836263 0.24800383 1
| -154.162973 |
8,574 | C-9624-7158-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42973000
_cell_length_b 2.42927000
_cell_length_c 11.34689000
_cell_angle_alpha 89.42572000
_cell_angle_beta 96.70103000
_cell_angle_gamma 120.00708000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.51039386
_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 0.45601030 0.39010008 0.13928673 1
C C1 1 0.31812124 0.86426387 0.39330905 1
C C2 1 0.05344976 0.69503651 0.89124976 1
C C3 1 0.78910441 0.05683173 0.13964005 1
C C4 1 0.98442284 0.19731076 0.39281079 1
C C5 1 0.55405826 0.94748757 0.63911488 1
C C6 1 0.38646244 0.36157332 0.89168773 1
C C7 1 -0.11232305 -0.38576734 0.63955061 1
| -154.458615 |
885 | C-90800-1393-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68946000
_cell_length_b 4.21814000
_cell_length_c 5.08973000
_cell_angle_alpha 100.72159000
_cell_angle_beta 113.44073000
_cell_angle_gamma 75.10542000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.91666572
_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 0.14814898 0.75031642 0.73439302 1
C C1 1 -0.03570911 1.24583152 0.46243593 1
C C2 1 0.76169308 0.32159348 0.86241296 1
C C3 1 0.28085350 0.61896429 1.02329055 1
C C4 1 0.46457110 0.24568515 0.96253413 1
C C5 1 0.78100668 0.61911643 0.52368719 1
C C6 1 0.48196521 0.54401215 0.62242728 1
C C7 1 0.64771654 0.75030534 0.23407818 1
C C8 1 0.09612956 0.11507316 0.75120479 1
C C9 1 0.59612773 0.11514718 0.25190835 1
C C10 1 -0.01798060 0.54402371 0.12260258 1
C C11 1 0.26156643 0.32191517 0.36287794 1
| -154.311422 |
4,094 | C-148234-7928-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47439000
_cell_length_b 4.11776000
_cell_length_c 4.94567000
_cell_angle_alpha 90.00055000
_cell_angle_beta 120.02904000
_cell_angle_gamma 90.00987000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.62724405
_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 0.25829756 0.76303451 0.74613625 1
C C1 1 0.25834743 0.38798427 0.74614877 1
C C2 1 0.59176384 0.26303803 0.07949302 1
C C3 1 0.59176384 0.26303803 0.57949302 1
C C4 1 0.59181370 0.88798780 0.07950553 1
C C5 1 0.25829756 0.76303451 0.24613625 1
C C6 1 0.25834743 0.38798427 0.24614877 1
C C7 1 0.59181370 0.88798780 0.57950553 1
| -154.519821 |
8,791 | C-134191-3585-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48554000
_cell_length_b 4.68013000
_cell_length_c 4.78179000
_cell_angle_alpha 87.72678000
_cell_angle_beta 58.65905000
_cell_angle_gamma 74.60338000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.47507214
_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 0.78917832 0.64442353 0.21388402 1
C C1 1 0.82942653 0.61487369 0.68838441 1
C C2 1 0.31374921 1.07089533 0.97611032 1
C C3 1 0.37620791 0.75960759 0.56941233 1
C C4 1 0.41636727 0.73019109 0.04405198 1
C C5 1 -0.10871900 0.30370456 0.28193967 1
C C6 1 1.16640114 0.30137880 0.50824963 1
C C7 1 0.03898532 1.07308660 0.74983725 1
| -154.367611 |
7,655 | C-47618-2147-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30059000
_cell_length_b 3.30041000
_cell_length_c 4.81699000
_cell_angle_alpha 77.84684000
_cell_angle_beta 102.15378000
_cell_angle_gamma 100.23140000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.65692988
_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 0.15899938 0.12612160 0.59547229 1
C C1 1 -0.15542750 0.44147597 0.42157627 1
C C2 1 0.62528442 0.34941326 0.13648054 1
C C3 1 0.73726841 0.58335703 0.88044715 1
C C4 1 0.06600033 0.90883410 0.88055550 1
C C5 1 0.20780650 0.80384998 0.42161067 1
C C6 1 0.52256765 0.48867102 0.59555234 1
C C7 1 0.29677420 0.02388663 0.13626534 1
| -154.218166 |
7,084 | C-92136-1818-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01183000
_cell_length_b 2.43058000
_cell_length_c 7.20337000
_cell_angle_alpha 80.69828000
_cell_angle_beta 57.13106000
_cell_angle_gamma 90.41186000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.42067880
_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 0.66750811 0.26813314 0.61047907 1
C C1 1 1.11053379 0.37798405 0.38868376 1
C C2 1 0.33333307 0.93488472 0.27692245 1
C C3 1 0.44413217 0.71131068 0.72207570 1
C C4 1 0.77666764 0.04474557 0.05519768 1
C C5 1 0.00000491 0.60157984 0.94358844 1
| -154.438888 |
778 | C-73626-2668-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43351000
_cell_length_b 5.38616000
_cell_length_c 5.59181000
_cell_angle_alpha 85.53491000
_cell_angle_beta 130.65306000
_cell_angle_gamma 116.47553000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.27210287
_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 0.25758085 0.22869723 0.88552114 1
C C1 1 1.11532324 0.01728426 0.26453065 1
C C2 1 0.59281484 0.69014971 0.13660867 1
C C3 1 -0.01265746 0.51825898 0.17956583 1
C C4 1 0.65172235 0.05660199 0.92836558 1
C C5 1 0.80940926 0.28138795 0.55070152 1
C C6 1 0.12909995 0.72929774 0.80039647 1
C C7 1 0.43469096 0.46504435 0.51422623 1
| -154.072843 |
532 | C-113083-5385-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26808000
_cell_length_b 3.69806000
_cell_length_c 4.27645000
_cell_angle_alpha 96.68357000
_cell_angle_beta 121.00082000
_cell_angle_gamma 104.28329000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.60577667
_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 0.79749415 0.71741596 0.38030026 1
C C1 1 0.16512570 0.75741124 0.40956189 1
C C2 1 0.43343057 0.57299245 0.68089544 1
C C3 1 0.44347328 0.17476476 0.60952237 1
C C4 1 -0.16975018 0.80631173 0.74915873 1
C C5 1 0.09825148 0.62152796 0.02036077 1
C C6 1 0.81993211 0.20422135 0.82035206 1
C C7 1 0.46523768 0.65906855 0.04926258 1
| -154.084405 |
10,076 | C-34633-9015-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51006000
_cell_length_b 4.24696000
_cell_length_c 4.35185000
_cell_angle_alpha 107.93747000
_cell_angle_beta 104.19734000
_cell_angle_gamma 92.36596000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.35311717
_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 -0.27422423 -0.02721780 0.66606321 1
C C1 1 1.19685581 0.45210380 0.23035166 1
C C2 1 0.96532574 0.22138382 0.61430952 1
C C3 1 0.48880684 0.74446127 0.37670903 1
C C4 1 0.49041137 0.74351360 0.04997847 1
C C5 1 -0.03126764 0.21940571 0.28905432 1
C C6 1 0.19864468 0.45095139 0.90364732 1
C C7 1 0.72071224 0.97548011 0.99136248 1
| -154.072524 |
6,097 | C-34649-5321-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45125000
_cell_length_b 4.40840000
_cell_length_c 6.25499000
_cell_angle_alpha 91.62101000
_cell_angle_beta 78.79089000
_cell_angle_gamma 73.74611000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 63.40665923
_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 0.81978580 0.56308971 0.07620045 1
C C1 1 -0.06654706 0.24966248 0.16370458 1
C C2 1 0.47589361 0.11897052 0.20865694 1
C C3 1 0.35996454 0.60689245 0.95453350 1
C C4 1 0.43188903 0.67161428 0.74436725 1
C C5 1 0.58754346 0.80705961 0.29787823 1
C C6 1 1.04695390 0.76442628 0.41979640 1
C C7 1 0.97333052 0.70198285 0.63052844 1
| -154.200143 |
5,266 | C-90863-258-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41983000
_cell_length_b 3.58879000
_cell_length_c 10.52335000
_cell_angle_alpha 103.08664000
_cell_angle_beta 90.34615000
_cell_angle_gamma 69.60558000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 83.16817805
_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 0.68613655 0.36451105 0.73077163 1
C C1 1 0.31197050 0.10384650 0.31740834 1
C C2 1 0.34727776 1.03954263 0.52936139 1
C C3 1 -0.02916205 0.79123039 0.46901198 1
C C4 1 0.95126987 0.82732162 0.31849913 1
C C5 1 1.15917300 0.40678142 0.23628065 1
C C6 1 0.53674011 0.65646954 0.85292253 1
C C7 1 0.18775517 0.35492430 0.45240945 1
C C8 1 0.24470337 0.23195922 1.09605954 1
C C9 1 0.25079262 0.23505816 0.66963307 1
C C10 1 0.96151011 0.80769272 0.91097708 1
C C11 1 0.81071438 0.09946345 0.03338531 1
| -154.135077 |
1,583 | C-193932-9509-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87839000
_cell_length_b 4.23746000
_cell_length_c 4.26789000
_cell_angle_alpha 120.94273000
_cell_angle_beta 69.10303000
_cell_angle_gamma 110.36895000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.82025512
_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 0.17725678 0.11707157 0.14651494 1
C C1 1 0.84437122 0.11843010 0.48138612 1
C C2 1 0.51059011 0.78373824 0.47984828 1
C C3 1 0.17770455 0.78509676 0.81471946 1
C C4 1 0.84392345 0.45040490 0.81318161 1
C C5 1 0.51103789 0.45176343 0.14805279 1
| -154.346166 |
6,490 | C-142779-5330-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91685000
_cell_length_b 3.32287000
_cell_length_c 3.78591000
_cell_angle_alpha 96.02109000
_cell_angle_beta 91.83311000
_cell_angle_gamma 105.81092000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.05397615
_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 0.69778751 0.79290744 0.36664413 1
C C1 1 0.93626523 0.22306936 0.49861943 1
C C2 1 0.34624578 -0.15473684 0.31129310 1
C C3 1 0.08141669 0.41891958 0.18892572 1
C C4 1 0.85842520 0.66005505 0.01918105 1
C C5 1 0.67926196 0.47307244 0.65467504 1
C C6 1 0.19025069 0.04453148 1.00733250 1
C C7 1 0.29617534 0.14356799 0.64453404 1
| -154.083143 |
1,045 | C-41273-2006-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51197000
_cell_length_b 4.11307000
_cell_length_c 4.19048000
_cell_angle_alpha 119.40457000
_cell_angle_beta 107.62827000
_cell_angle_gamma 89.94862000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.37281508
_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 0.41893351 0.39784415 0.25320399 1
C C1 1 1.03256336 0.01014575 0.47725261 1
C C2 1 0.22583749 0.68439967 0.86500255 1
C C3 1 0.22580558 0.35434569 0.86521827 1
C C4 1 0.41911446 0.02880655 0.25315633 1
C C5 1 0.03234320 0.64059219 0.47682136 1
| -154.231291 |
4,798 | C-56505-7826-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74144000
_cell_length_b 4.67567000
_cell_length_c 5.39080000
_cell_angle_alpha 78.70868000
_cell_angle_beta 120.29707000
_cell_angle_gamma 89.06278000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.96388787
_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 0.19115189 0.79954469 0.93744909 1
C C1 1 0.66237641 0.51450944 0.40884462 1
C C2 1 0.38129333 0.98657371 0.12564138 1
C C3 1 1.35275705 0.50962869 1.09880417 1
C C4 1 0.67004617 0.82446972 0.41544513 1
C C5 1 0.21940979 0.27653773 -0.03662152 1
C C6 1 0.90142504 0.96090205 0.64764719 1
C C7 1 0.90744662 0.27137128 0.65331086 1
| -154.147196 |
3,571 | C-72722-2079-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45867000
_cell_length_b 3.39780000
_cell_length_c 5.97554000
_cell_angle_alpha 108.39511000
_cell_angle_beta 78.19713000
_cell_angle_gamma 68.63312000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.12883838
_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 0.69685745 0.72554343 0.16389480 1
C C1 1 0.80114374 0.19281618 0.48567088 1
C C2 1 0.32957030 0.26243676 0.35805548 1
C C3 1 0.16882050 0.65485452 0.29100416 1
C C4 1 0.55600599 0.40735160 0.76139501 1
C C5 1 0.94110181 0.51238081 0.88805198 1
| -154.146696 |
3,605 | C-184035-5891-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48100000
_cell_length_b 4.57956000
_cell_length_c 5.36464000
_cell_angle_alpha 52.92798000
_cell_angle_beta 89.98459000
_cell_angle_gamma 57.17023000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.69048308
_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 0.16232682 0.40597853 -0.03559312 1
C C1 1 0.42533303 0.64294076 0.72736326 1
C C2 1 0.01593913 1.05255861 0.72714513 1
C C3 1 0.45391249 0.61452041 0.46049504 1
C C4 1 0.72435347 0.84401673 0.23105698 1
C C5 1 0.75293293 0.81559637 0.96418875 1
| -154.160476 |
98 | C-41312-2882-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43216000
_cell_length_b 4.00515000
_cell_length_c 4.63604000
_cell_angle_alpha 84.23128000
_cell_angle_beta 74.10254000
_cell_angle_gamma 90.46048000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.18338040
_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 0.44014675 0.35969697 0.46002910 1
C C1 1 0.10610417 0.02378822 0.12860630 1
C C2 1 0.55126208 0.13650272 0.23851163 1
C C3 1 0.88523966 0.47221171 0.57022738 1
C C4 1 0.77244488 0.69013499 0.79530048 1
C C5 1 0.21799886 0.80394898 -0.09521020 1
| -154.46117 |
9,041 | C-126157-7089-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26535000
_cell_length_b 4.31723000
_cell_length_c 5.55089000
_cell_angle_alpha 73.43820000
_cell_angle_beta 98.52279000
_cell_angle_gamma 102.15819000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.99819557
_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 0.52348810 -0.21698602 0.45800668 1
C C1 1 0.54722129 0.57171983 0.69989836 1
C C2 1 0.03160505 0.05245868 0.70002061 1
C C3 1 0.78771223 0.29268127 0.21444138 1
C C4 1 0.81694196 0.08042387 0.45665215 1
C C5 1 0.46958452 0.12622459 1.06683694 1
C C6 1 0.30486579 0.81222467 0.21436764 1
C C7 1 0.34420899 0.25503803 0.81127810 1
C C8 1 0.86531580 0.73856981 0.84752352 1
C C9 1 0.99040025 0.60995048 0.10309901 1
| -154.238985 |
3,706 | C-28226-7086-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44874000
_cell_length_b 4.75994000
_cell_length_c 5.01324000
_cell_angle_alpha 87.82131000
_cell_angle_beta 91.99483000
_cell_angle_gamma 97.75891000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.83078860
_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 0.86598772 0.69983909 0.55684265 1
C C1 1 0.32566436 0.52573739 0.92787161 1
C C2 1 0.29563252 0.28667921 0.74038436 1
C C3 1 0.69368263 0.27895682 0.28874065 1
C C4 1 0.91561613 0.80707055 0.26534635 1
C C5 1 0.37696007 0.76846714 0.72589223 1
C C6 1 0.47111275 -0.00954835 0.18109801 1
C C7 1 -0.17230946 0.52914133 0.10253005 1
C C8 1 0.38107825 0.02181507 0.88081119 1
C C9 1 0.78660535 0.36426405 0.56367271 1
| -154.109701 |
4,857 | C-177270-1673-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39937000
_cell_length_b 3.39950000
_cell_length_c 4.78799000
_cell_angle_alpha 77.36460000
_cell_angle_beta 122.64162000
_cell_angle_gamma 93.87923000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.37811795
_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 0.19312677 0.05123478 0.07034558 1
C C1 1 0.54701238 0.40951079 0.06654971 1
C C2 1 0.71974628 0.27177220 0.85692289 1
C C3 1 0.77465238 0.59954422 0.62195292 1
C C4 1 0.29355718 1.08124163 0.62142383 1
C C5 1 0.30076225 0.81980359 0.40862339 1
C C6 1 0.20023320 0.79205607 0.85651990 1
C C7 1 0.94737337 0.46431313 0.41136237 1
| -154.32942 |
5,881 | C-176683-1873-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63529000
_cell_length_b 3.94802000
_cell_length_c 4.81684000
_cell_angle_alpha 56.36714000
_cell_angle_beta 67.83679000
_cell_angle_gamma 102.35769000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.57168986
_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 0.48386091 -0.05085127 0.22053729 1
C C1 1 0.10359201 0.94851731 0.22092338 1
C C2 1 0.69796897 -0.05150916 0.41256231 1
C C3 1 0.13717765 0.94681882 0.91317022 1
C C4 1 0.54285580 0.94697856 0.72141562 1
C C5 1 0.75708975 0.94651504 -0.08667402 1
| -154.135181 |
1,386 | C-126173-3769-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48232000
_cell_length_b 3.84359000
_cell_length_c 4.48999000
_cell_angle_alpha 89.86725000
_cell_angle_beta 56.41891000
_cell_angle_gamma 89.99332000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.68927615
_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 -0.10581907 0.74943359 0.28723209 1
C C1 1 1.16082796 0.45476252 0.02077375 1
C C2 1 0.89930084 0.04541790 0.78246138 1
C C3 1 -0.10272293 0.45621231 0.78414894 1
C C4 1 0.16287576 0.04395889 0.01907372 1
C C5 1 0.16572263 0.75078509 0.51599702 1
| -154.15406 |
1,623 | C-73621-2756-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33023000
_cell_length_b 3.33299000
_cell_length_c 6.94028000
_cell_angle_alpha 97.49153000
_cell_angle_beta 111.23047000
_cell_angle_gamma 89.17947000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.14823293
_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 1.07627138 0.46039151 0.30437197 1
C C1 1 0.12976450 0.82568642 0.97741576 1
C C2 1 0.67397495 0.39933673 0.62821958 1
C C3 1 0.78850726 0.16257502 0.30280482 1
C C4 1 0.74041769 1.02924296 0.49270081 1
C C5 1 1.17348402 0.89683494 0.62941082 1
C C6 1 1.10692375 0.59884712 0.76326112 1
C C7 1 -0.07954897 0.57616404 0.08942706 1
C C8 1 0.59545324 0.93354609 1.08841431 1
C C9 1 0.76740794 0.17091578 0.96201876 1
C C10 1 0.44124104 0.26091366 0.75842418 1
C C11 1 0.40468980 0.69593742 0.49327221 1
| -154.188896 |
9,888 | C-113060-2504-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66043000
_cell_length_b 2.45669000
_cell_length_c 6.37517000
_cell_angle_alpha 89.98167000
_cell_angle_beta 75.08018000
_cell_angle_gamma 70.39730000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.95183692
_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 0.35698992 0.81487170 0.63899803 1
C C1 1 0.90931453 0.53928770 -0.03928669 1
C C2 1 0.15311847 0.91746133 -0.12543468 1
C C3 1 0.35228086 0.31709737 0.15958290 1
C C4 1 -0.09529197 0.54074430 0.21052455 1
C C5 1 0.46162140 0.26312060 0.53436261 1
C C6 1 0.66012371 0.16275175 0.29793059 1
C C7 1 0.46133328 0.76406105 0.01350508 1
| -154.280146 |
65 | C-13927-8536-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42693000
_cell_length_b 5.81213000
_cell_length_c 4.22871000
_cell_angle_alpha 133.38051000
_cell_angle_beta 90.03657000
_cell_angle_gamma 89.97369000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.35311353
_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 0.76382899 1.06759591 1.02930046 1
C C1 1 0.26362916 0.56076317 0.60528582 1
C C2 1 0.76353076 0.41762595 0.31914230 1
C C3 1 0.76318274 0.47872359 0.03001193 1
C C4 1 0.26386014 0.91068336 0.89349704 1
C C5 1 0.26311960 0.50005682 -0.10546263 1
| -154.304329 |
9,878 | C-170871-2485-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43717000
_cell_length_b 4.69020000
_cell_length_c 4.68668000
_cell_angle_alpha 104.53174000
_cell_angle_beta 105.03973000
_cell_angle_gamma 105.10223000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.94548956
_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 0.14012863 0.43285647 0.65247377 1
C C1 1 1.00627791 0.64051732 0.17420251 1
C C2 1 0.81640168 0.60968577 0.82960979 1
C C3 1 0.93489926 0.07281460 0.59942891 1
C C4 1 1.00529307 0.95353761 0.85956701 1
C C5 1 -0.06341922 0.37967708 0.29257834 1
C C6 1 0.27557310 0.16618973 0.18362016 1
C C7 1 0.27513088 0.96432062 0.38649592 1
| -154.165794 |
8,012 | C-113072-9570-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43900000
_cell_length_b 3.62306000
_cell_length_c 10.07775000
_cell_angle_alpha 73.62549000
_cell_angle_beta 83.02254000
_cell_angle_gamma 109.57539000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 78.17263151
_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 0.06989132 0.10752120 0.39054467 1
C C1 1 0.29557504 0.54464146 0.37774960 1
C C2 1 0.40214234 0.83911608 0.45771920 1
C C3 1 0.15658431 0.11622106 0.23046928 1
C C4 1 1.03922959 0.68472433 0.04029616 1
C C5 1 0.53833880 0.48383779 0.84359932 1
C C6 1 0.52588514 0.85019626 0.22861993 1
C C7 1 0.68822036 0.62667127 0.68492991 1
C C8 1 1.28326150 0.03924881 0.90869030 1
C C9 1 0.25402787 0.68970303 0.61419010 1
C C10 1 1.09484275 0.64517005 0.89347821 1
C C11 1 0.44144507 0.58115166 0.13153302 1
| -154.073431 |
9,337 | C-28240-2315-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56508000
_cell_length_b 4.82413000
_cell_length_c 3.63806000
_cell_angle_alpha 67.61427000
_cell_angle_beta 70.06929000
_cell_angle_gamma 113.03263000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.53332319
_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 0.13370541 0.65788633 0.89712914 1
C C1 1 0.13708562 0.65934688 0.27552425 1
C C2 1 0.13652385 0.15901767 0.83483156 1
C C3 1 1.13462689 0.96647294 0.24153071 1
C C4 1 1.13777087 0.96805445 0.62004959 1
C C5 1 0.13505386 0.46687734 0.68237674 1
| -154.095747 |
4,643 | C-57137-3912-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48688000
_cell_length_b 4.83423000
_cell_length_c 7.12587000
_cell_angle_alpha 109.76594000
_cell_angle_beta 69.53120000
_cell_angle_gamma 120.96791000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.47053165
_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 0.54454593 0.84414012 0.19488650 1
C C1 1 0.66867844 0.29255182 0.51736131 1
C C2 1 0.36984836 0.92532478 0.44929753 1
C C3 1 0.64735526 0.77405521 0.51996917 1
C C4 1 0.26772183 0.27362600 0.90049655 1
C C5 1 0.26675507 0.99473385 1.12362208 1
C C6 1 0.54104170 1.04613079 0.89983485 1
C C7 1 0.64529983 0.49523023 0.74302933 1
C C8 1 0.37257467 0.72296228 0.74371005 1
C C9 1 0.38097696 0.41919849 0.43175848 1
C C10 1 0.53295603 0.34994569 0.21152412 1
C C11 1 0.24510471 0.47674114 0.12613732 1
| -154.396467 |
2,781 | C-170346-7491-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34873000
_cell_length_b 3.93064000
_cell_length_c 5.68397000
_cell_angle_alpha 60.01693000
_cell_angle_beta 44.97638000
_cell_angle_gamma 59.21416000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.24636894
_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 0.57742184 0.10588662 0.86067332 1
C C1 1 0.55341823 0.50911732 0.67037386 1
C C2 1 0.13889549 0.54421458 0.35901793 1
C C3 1 0.51756417 0.16276086 0.36104414 1
C C4 1 0.17498440 0.89060622 0.66841025 1
C C5 1 0.11532007 -0.05251981 0.16882291 1
| -154.11499 |
6,932 | C-193909-3159-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48745000
_cell_length_b 2.48776000
_cell_length_c 6.57647000
_cell_angle_alpha 112.24734000
_cell_angle_beta 79.08480000
_cell_angle_gamma 120.01523000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61544602
_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 0.14011074 0.80100399 0.47825629 1
C C1 1 0.13910555 1.05121839 0.72849809 1
C C2 1 0.80576103 0.80167604 0.14441145 1
C C3 1 0.47235323 0.80081208 0.81144627 1
C C4 1 0.47238555 0.05207583 0.06137356 1
C C5 1 0.80673240 1.05095567 0.39464794 1
| -154.542545 |
4,698 | C-47674-9528-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52830000
_cell_length_b 5.39931000
_cell_length_c 4.29548000
_cell_angle_alpha 120.97499000
_cell_angle_beta 85.05377000
_cell_angle_gamma 111.02239000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.57324949
_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 0.70693808 0.72456385 0.79525295 1
C C1 1 0.78633209 -0.04868091 0.13338071 1
C C2 1 0.74195381 0.28308488 0.76191189 1
C C3 1 -0.07107547 0.75141653 0.46873405 1
C C4 1 0.16598933 0.27337957 0.26292104 1
C C5 1 0.56480574 0.92464592 0.46009661 1
C C6 1 0.75195033 0.39291153 0.16687448 1
C C7 1 0.32746999 0.40245692 0.66574408 1
| -154.070848 |
2,211 | C-177228-7508-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46259000
_cell_length_b 4.24757000
_cell_length_c 4.24750000
_cell_angle_alpha 100.52538000
_cell_angle_beta 89.97899000
_cell_angle_gamma 90.01705000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.68138765
_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 0.50514113 1.09268214 0.66118249 1
C C1 1 0.12413617 0.10657411 0.17307570 1
C C2 1 0.62413382 -0.02938006 0.30920269 1
C C3 1 0.37394764 0.45636875 0.65858429 1
C C4 1 0.87395823 0.62004106 0.82239643 1
C C5 1 0.24167861 0.45896466 0.29528850 1
C C6 1 0.74193652 0.61791525 0.18672889 1
C C7 1 1.00509339 0.98413299 0.82033582 1
| -154.231793 |
10,000 | C-72710-1910-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48181000
_cell_length_b 3.68763000
_cell_length_c 4.21889000
_cell_angle_alpha 75.05230000
_cell_angle_beta 89.94836000
_cell_angle_gamma 70.36663000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97950102
_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 0.58763422 0.19599212 0.10112082 1
C C1 1 0.36647739 0.64159752 0.89455197 1
C C2 1 0.16612773 1.03875322 0.97067748 1
C C3 1 0.84621615 0.68225031 0.67240706 1
C C4 1 0.62186741 0.12807787 0.46610453 1
C C5 1 0.04335031 0.28481367 0.59675533 1
| -154.311501 |
1,201 | C-134175-1870-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97724000
_cell_length_b 4.29710000
_cell_length_c 7.14958000
_cell_angle_alpha 79.78123000
_cell_angle_beta 105.04721000
_cell_angle_gamma 100.58228000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.01493482
_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 0.44547525 0.55118177 0.64447425 1
C C1 1 0.99950889 0.81222659 0.92193918 1
C C2 1 0.29053883 0.21798121 0.63476480 1
C C3 1 0.35330614 0.76565094 0.47403262 1
C C4 1 0.30075824 0.09178615 0.46895373 1
C C5 1 0.32953157 0.18499137 0.13367363 1
C C6 1 0.42034881 0.31368683 0.95138840 1
C C7 1 0.30506400 0.31060710 0.29762156 1
C C8 1 0.21632725 0.08577008 0.81973179 1
C C9 1 0.25599572 0.63651288 0.29472394 1
C C10 1 0.17155434 0.85172194 1.12494001 1
C C11 1 0.62868367 0.58934574 0.84782870 1
| -154.116077 |
6,204 | C-73641-9983-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42989000
_cell_length_b 5.74057000
_cell_length_c 4.20692000
_cell_angle_alpha 83.06933000
_cell_angle_beta 90.16618000
_cell_angle_gamma 78.81403000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.12581975
_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 -0.03381638 0.72353487 0.77266580 1
C C1 1 0.37034732 0.22363189 0.22784035 1
C C2 1 -0.12965206 0.22476320 1.06090547 1
C C3 1 0.96618299 0.72240356 0.43960068 1
C C4 1 0.87034732 0.22363189 0.72784035 1
C C5 1 0.46618299 0.72240356 -0.06039932 1
C C6 1 0.46618362 0.72353487 0.27266580 1
C C7 1 0.37034794 0.22476320 0.56090547 1
| -154.442773 |
3,408 | C-170384-6522-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47979000
_cell_length_b 2.53735000
_cell_length_c 6.25788000
_cell_angle_alpha 113.21159000
_cell_angle_beta 101.55109000
_cell_angle_gamma 89.91391000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.32375691
_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 0.79521412 0.18820452 0.48111064 1
C C1 1 0.45505533 0.99311195 0.79663810 1
C C2 1 0.02625878 0.13662561 0.93970039 1
C C3 1 0.71274591 0.53327010 0.32003801 1
C C4 1 1.14181500 0.38987848 0.17767754 1
C C5 1 0.37346056 0.33866434 0.63584162 1
| -154.286763 |
7,114 | C-9634-3764-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29633000
_cell_length_b 3.30813000
_cell_length_c 4.83222000
_cell_angle_alpha 77.12806000
_cell_angle_beta 77.13284000
_cell_angle_gamma 79.75707000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.62193014
_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 0.20474323 0.76637927 0.12852518 1
C C1 1 0.73704557 0.98868033 0.66971203 1
C C2 1 0.41921374 0.67083508 0.84375856 1
C C3 1 0.64886600 0.21036023 0.38424778 1
C C4 1 0.32170153 0.53609077 0.38434749 1
C C5 1 0.78260980 0.30783548 0.84371400 1
C C6 1 0.87686951 0.09197171 0.12860092 1
C C7 1 0.10005683 0.62625003 0.66969494 1
| -154.216564 |
7,019 | C-126140-1845-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49055000
_cell_length_b 3.59224000
_cell_length_c 4.35189000
_cell_angle_alpha 84.31343000
_cell_angle_beta 106.61211000
_cell_angle_gamma 110.28318000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99624227
_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 0.55908249 0.56877883 0.34214904 1
C C1 1 0.64085190 0.93857071 0.13635147 1
C C2 1 0.74821369 0.56935429 0.71824573 1
C C3 1 0.93007029 0.30919819 0.34244856 1
C C4 1 0.11877976 0.30963560 0.71857432 1
C C5 1 0.03580666 -0.06096752 -0.07580022 1
| -154.194416 |
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