Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
1,091 | C-92114-1640-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46436000
_cell_length_b 3.79190000
_cell_length_c 7.30578000
_cell_angle_alpha 94.15811000
_cell_angle_beta 99.65094000
_cell_angle_gamma 71.05936000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.64734068
_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 0.80589717 0.30209552 0.84028054 1
C C1 1 0.80827457 0.65997912 0.20207896 1
C C2 1 0.86439549 0.75175689 0.40151829 1
C C3 1 0.64139175 0.43124701 0.63822570 1
C C4 1 0.99160622 0.88659615 0.79475393 1
C C5 1 0.11436286 0.36961980 0.52030252 1
C C6 1 0.29954978 0.95463168 0.47609399 1
C C7 1 0.29530733 0.59861152 0.11426626 1
C C8 1 0.46432742 0.82488578 0.67743129 1
C C9 1 0.24112591 0.50575904 -0.08556447 1
| -154.201218 |
1,457 | C-189713-5516-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44942000
_cell_length_b 3.92405000
_cell_length_c 4.52623000
_cell_angle_alpha 100.34052000
_cell_angle_beta 103.16091000
_cell_angle_gamma 123.77525000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.21384453
_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 0.19307233 0.90024908 0.82023355 1
C C1 1 0.58731540 0.66674003 0.99787749 1
C C2 1 0.61164449 1.06458691 0.04656701 1
C C3 1 0.60441650 0.10525444 0.39186847 1
C C4 1 0.96977286 0.42061348 1.02543107 1
C C5 1 0.38817762 0.58481489 0.25151715 1
C C6 1 0.32663792 0.22006194 0.38442450 1
C C7 1 -0.02299851 0.37984581 0.68042155 1
C C8 1 -0.00611075 0.81828554 0.07365301 1
C C9 1 0.25479276 0.26513959 0.68760742 1
| -154.092311 |
1,243 | C-76058-7769-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44638000
_cell_length_b 5.74441000
_cell_length_c 8.07150000
_cell_angle_alpha 132.26230000
_cell_angle_beta 90.00907000
_cell_angle_gamma 102.33556000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 80.36841665
_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 1.08936831 0.32765558 0.24835458 1
C C1 1 -0.06642885 1.01632967 0.42095014 1
C C2 1 0.54840283 0.24781810 0.10716429 1
C C3 1 0.94473721 0.03481002 0.23948958 1
C C4 1 0.78829120 0.72605100 0.60280262 1
C C5 1 0.80879582 0.77079224 0.78660922 1
C C6 1 0.34512358 0.83619601 1.08748174 1
C C7 1 1.18187574 0.51095504 1.00910426 1
C C8 1 0.27186584 0.69237109 0.48766487 1
C C9 1 0.35856171 -0.13193253 0.91822987 1
C C10 1 0.39133140 0.93501727 0.45817110 1
C C11 1 0.62682860 0.40239911 0.01852152 1
| -154.168727 |
6,007 | C-72722-2079-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46821000
_cell_length_b 3.37924000
_cell_length_c 5.23017000
_cell_angle_alpha 89.53715000
_cell_angle_beta 89.99388000
_cell_angle_gamma 111.46502000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.59594716
_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 0.86046541 0.33096024 0.73410050 1
C C1 1 0.27136206 0.15354843 0.60949586 1
C C2 1 0.08081748 0.77593928 0.81110165 1
C C3 1 0.22930538 0.07708254 0.33492239 1
C C4 1 0.66961036 0.95368682 0.93572538 1
C C5 1 0.70604312 1.02924799 0.21061152 1
| -154.155193 |
10,136 | C-193942-6433-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48077000
_cell_length_b 3.68768000
_cell_length_c 4.83533000
_cell_angle_alpha 57.46620000
_cell_angle_beta 104.82038000
_cell_angle_gamma 109.59548000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97471289
_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 -0.10125296 0.36173015 0.31297645 1
C C1 1 0.22129926 0.70636812 0.61070068 1
C C2 1 0.44624935 0.94596666 0.81715564 1
C C3 1 1.02455263 0.23352446 0.68638605 1
C C4 1 0.70195636 0.88853182 0.38908776 1
C C5 1 0.47692765 0.64908000 0.18234532 1
| -154.309298 |
4,614 | C-136212-1087-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45204000
_cell_length_b 5.89930000
_cell_length_c 4.59264000
_cell_angle_alpha 101.58567000
_cell_angle_beta 105.52088000
_cell_angle_gamma 65.41749000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.90500032
_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 0.54148957 0.72796026 0.73264037 1
C C1 1 0.77713851 0.44598647 0.64086843 1
C C2 1 0.56787977 0.47961940 0.28973987 1
C C3 1 0.57878791 0.07307235 0.49914608 1
C C4 1 0.60505699 0.82123493 0.04553229 1
C C5 1 0.87310900 0.81352921 0.56777644 1
C C6 1 0.46633123 0.29924826 0.72619823 1
C C7 1 0.69415529 0.24291497 1.06929502 1
C C8 1 0.89238724 0.64599363 0.27227296 1
C C9 1 0.39064638 0.09195032 0.15994712 1
| -154.206507 |
518 | C-76044-1310-59 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43178000
_cell_length_b 4.20264000
_cell_length_c 6.06242000
_cell_angle_alpha 70.50621000
_cell_angle_beta 79.72318000
_cell_angle_gamma 90.14474000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.34000009
_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 0.78403314 0.69049470 0.32092122 1
C C1 1 0.61269350 0.47825916 0.82002952 1
C C2 1 0.61230454 0.14540331 0.82022929 1
C C3 1 0.11230454 0.64540331 0.82022929 1
C C4 1 0.11269350 -0.02174084 0.82002952 1
C C5 1 0.28442209 0.52335054 0.32072145 1
C C6 1 0.28403314 0.19049470 0.32092122 1
C C7 1 0.78442209 1.02335054 0.32072145 1
| -154.456378 |
3,564 | C-176656-6648-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48186000
_cell_length_b 3.84617000
_cell_length_c 3.74207000
_cell_angle_alpha 89.98418000
_cell_angle_beta 90.00081000
_cell_angle_gamma 90.00842000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.72050924
_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 0.87644838 0.23580224 0.28668494 1
C C1 1 0.37643706 0.82617877 1.04891444 1
C C2 1 0.37641346 0.53088502 0.78249864 1
C C3 1 0.87642525 0.53078645 0.55313967 1
C C4 1 0.37644516 0.23592829 0.04912699 1
C C5 1 -0.12355982 0.82606304 0.28652892 1
| -154.161518 |
9,026 | C-176633-3584-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27024000
_cell_length_b 3.63260000
_cell_length_c 3.27083000
_cell_angle_alpha 104.52145000
_cell_angle_beta 80.85098000
_cell_angle_gamma 104.52494000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.22020387
_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 0.37137459 0.53517631 0.90241709 1
C C1 1 1.01095410 0.53544449 0.26389489 1
C C2 1 0.74259473 0.15357361 0.31838052 1
C C3 1 0.42554028 0.15352249 0.63561008 1
C C4 1 0.79733002 0.77205017 0.05011145 1
C C5 1 0.15876799 0.77204943 0.68978187 1
| -154.198448 |
1,772 | C-56522-2971-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48429000
_cell_length_b 4.08582000
_cell_length_c 4.67880000
_cell_angle_alpha 83.34273000
_cell_angle_beta 105.33866000
_cell_angle_gamma 90.03197000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.46853618
_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 0.09516358 0.33424610 0.65997980 1
C C1 1 -0.06095921 0.51504292 0.34638943 1
C C2 1 0.60882126 0.80939827 0.68879361 1
C C3 1 0.66654001 0.45364119 0.80453287 1
C C4 1 0.15082802 0.97881327 0.77453791 1
C C5 1 0.32007980 0.04649310 0.11558555 1
C C6 1 0.82139486 0.27301116 0.11802305 1
C C7 1 0.44002597 0.74018607 0.34848197 1
| -154.366361 |
6,243 | C-130522-136-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51511000
_cell_length_b 4.23215000
_cell_length_c 6.14267000
_cell_angle_alpha 90.00114000
_cell_angle_beta 114.42784000
_cell_angle_gamma 89.99482000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.53152076
_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 0.69939537 0.90315343 0.81625212 1
C C1 1 0.69937452 0.26831449 0.81620184 1
C C2 1 0.79317574 0.40493284 0.41392389 1
C C3 1 0.45193424 0.76819702 0.57097832 1
C C4 1 0.79305292 0.76692999 0.41396170 1
C C5 1 0.56868012 0.24687888 0.18561078 1
C C6 1 0.45204332 0.40328037 0.57091122 1
C C7 1 0.33325336 0.77097742 -0.05179229 1
C C8 1 0.56864977 0.92545743 0.18567020 1
C C9 1 0.33320444 0.40069574 -0.05185590 1
| -154.139284 |
8,438 | C-72748-2386-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20424000
_cell_length_b 4.33756000
_cell_length_c 4.20428000
_cell_angle_alpha 47.80142000
_cell_angle_beta 59.93973000
_cell_angle_gamma 52.33141000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.42156164
_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 0.25648442 0.67695269 0.17808977 1
C C1 1 0.58925018 0.67760182 0.84454721 1
C C2 1 0.25598679 0.67747541 0.51125994 1
C C3 1 0.92315526 0.67694454 0.84472787 1
C C4 1 0.58977339 0.67710794 0.51132948 1
C C5 1 0.92267525 0.67739550 0.17798823 1
| -154.442779 |
8,323 | C-41312-2882-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46174000
_cell_length_b 5.55047000
_cell_length_c 5.85774000
_cell_angle_alpha 54.49771000
_cell_angle_beta 77.90301000
_cell_angle_gamma 77.09721000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.19124294
_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 0.75994736 0.07337534 0.52932902 1
C C1 1 0.73547249 0.59205345 0.04062814 1
C C2 1 -0.11386807 -0.00551295 0.34779549 1
C C3 1 0.46047822 0.28870425 0.90465477 1
C C4 1 1.02830902 0.31161519 0.74827901 1
C C5 1 0.18271948 0.16993407 0.58699475 1
C C6 1 0.45976174 0.98295701 0.21164971 1
C C7 1 0.08562753 0.51178444 0.43329585 1
C C8 1 0.59429711 0.66474309 0.26150809 1
C C9 1 1.30447742 0.51951161 -0.02406013 1
| -154.121831 |
5,129 | C-41270-7708-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51684000
_cell_length_b 2.48756000
_cell_length_c 4.30496000
_cell_angle_alpha 106.79638000
_cell_angle_beta 114.07850000
_cell_angle_gamma 90.00434000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61615467
_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 0.40697462 0.26430060 0.91102546 1
C C1 1 0.74030796 0.59763393 0.57769213 1
C C2 1 0.07364129 0.93096726 0.24435880 1
C C3 1 0.82319354 0.43076117 0.24419707 1
C C4 1 0.15652688 0.76409450 -0.08913626 1
C C5 1 0.48986021 0.09742784 0.57753040 1
| -154.546806 |
8,547 | C-73639-7493-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47385000
_cell_length_b 2.47355000
_cell_length_c 8.59663000
_cell_angle_alpha 98.27116000
_cell_angle_beta 106.73928000
_cell_angle_gamma 59.96110000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.60919977
_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 0.99065382 0.17081009 0.66691958 1
C C1 1 0.30486504 0.17051840 -0.01984605 1
C C2 1 0.49048609 1.17188158 0.16712634 1
C C3 1 0.40698291 -0.16128848 0.41675483 1
C C4 1 0.72078674 0.83697388 0.72974105 1
C C5 1 0.22000556 0.83852293 0.23001297 1
C C6 1 0.80326240 0.17174131 0.47963953 1
C C7 1 0.90875834 0.83723079 0.91729377 1
| -154.514208 |
2,955 | C-80182-7828-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69906000
_cell_length_b 4.28017000
_cell_length_c 4.26982000
_cell_angle_alpha 121.04668000
_cell_angle_beta 104.24352000
_cell_angle_gamma 96.84979000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.61450881
_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 0.84068296 0.22509611 0.37280372 1
C C1 1 0.39358359 0.81439417 0.71735320 1
C C2 1 0.42317874 0.02460938 0.09404284 1
C C3 1 0.79219529 0.88565951 0.70769073 1
C C4 1 -0.12178747 0.25399354 0.73957082 1
C C5 1 0.93479909 0.58490435 0.07138923 1
C C6 1 0.97594820 0.61444181 0.43909092 1
C C7 1 0.02522271 0.95406592 0.10467274 1
| -154.084678 |
7,937 | C-40122-8937-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75316000
_cell_length_b 3.62202000
_cell_length_c 4.80885000
_cell_angle_alpha 67.89545000
_cell_angle_beta 90.11385000
_cell_angle_gamma 89.35796000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.42540132
_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 0.01820299 0.75187414 0.69110382 1
C C1 1 1.01796541 0.31147068 0.19048142 1
C C2 1 1.01759175 0.09726699 0.99962048 1
C C3 1 0.01855888 0.37010546 0.69139414 1
C C4 1 1.01743936 0.71594247 -0.00054381 1
C C5 1 0.01786191 1.15628306 0.50034285 1
| -154.097848 |
5,105 | C-57117-426-60 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58259000
_cell_length_b 4.24449000
_cell_length_c 4.61515000
_cell_angle_alpha 81.88612000
_cell_angle_beta 79.50489000
_cell_angle_gamma 75.89339000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.99490036
_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 0.84468627 0.92174693 0.34307226 1
C C1 1 0.66015206 0.74700390 0.59596283 1
C C2 1 1.05260156 0.76658552 0.06649832 1
C C3 1 0.44699138 0.24358406 0.85297364 1
C C4 1 0.75411333 0.27933110 0.31315928 1
C C5 1 0.23880058 0.39909348 0.12898457 1
C C6 1 0.53898325 0.88586091 0.88290523 1
C C7 1 0.63343106 0.41803889 0.60032457 1
| -154.156701 |
10,059 | C-172930-9950-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64140000
_cell_length_b 3.63965000
_cell_length_c 4.76838000
_cell_angle_alpha 97.38214000
_cell_angle_beta 111.76454000
_cell_angle_gamma 48.33928000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.21008132
_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 0.35649184 0.15144069 0.54398553 1
C C1 1 0.65280815 -0.11447289 0.85206326 1
C C2 1 0.35381581 0.53357986 0.54481128 1
C C3 1 0.84946921 0.09558592 1.04483597 1
C C4 1 0.65484992 0.50373042 -0.14863532 1
C C5 1 0.15961857 0.94142410 0.35134060 1
| -154.084948 |
5,020 | C-142777-6074-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48750000
_cell_length_b 4.19214000
_cell_length_c 8.88918000
_cell_angle_alpha 75.96875000
_cell_angle_beta 81.97635000
_cell_angle_gamma 90.00243000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 88.99442180
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.28518010 0.32206710 0.01201569 1
C C1 1 -0.10052850 0.59849527 0.77099180 1
C C2 1 0.48378542 0.33155222 0.59776579 1
C C3 1 0.13248593 0.84978665 0.30658564 1
C C4 1 0.15608203 0.52850432 0.25836512 1
C C5 1 0.63029013 0.32462181 0.30974547 1
C C6 1 0.87551649 -0.08147657 0.82020149 1
C C7 1 0.40024852 0.12233621 0.76865395 1
C C8 1 0.36717284 0.41200062 0.83913693 1
C C9 1 0.54423062 0.11522925 0.48031421 1
C C10 1 1.04478821 0.89120636 0.47941942 1
C C11 1 0.25315412 0.62524695 0.07243347 1
C C12 1 0.66759934 1.03595291 0.23845949 1
C C13 1 0.98344739 0.55654207 0.59834154 1
C C14 1 0.78603758 0.82076237 0.00701228 1
C C15 1 0.75872521 0.12535926 0.06585571 1
| -154.439456 |
6,009 | C-170346-7491-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44931000
_cell_length_b 5.22347000
_cell_length_c 6.23295000
_cell_angle_alpha 62.03940000
_cell_angle_beta 66.84092000
_cell_angle_gamma 89.98978000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.07111665
_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 0.75772704 0.71791838 1.03325274 1
C C1 1 0.18840102 0.10258395 0.10263902 1
C C2 1 0.73055298 0.53432928 0.55589665 1
C C3 1 0.61195948 1.00874275 0.67717538 1
C C4 1 0.29862490 -0.09554248 0.99176269 1
C C5 1 0.63345330 0.19163076 0.15538406 1
C C6 1 0.84547881 0.33272007 0.44374424 1
C C7 1 1.06885839 0.82167061 0.71970128 1
C C8 1 0.17966811 0.62284701 0.60896443 1
C C9 1 0.52314166 0.39382377 0.26657021 1
| -154.20367 |
3,157 | C-106085-5806-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46949000
_cell_length_b 7.23583000
_cell_length_c 8.72376000
_cell_angle_alpha 66.16242000
_cell_angle_beta 81.92899000
_cell_angle_gamma 80.23924000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 140.07403868
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.03861019 0.79194193 1.03933426 1
C C1 1 0.37694561 0.06115075 0.10174194 1
C C2 1 0.79467496 0.84083904 0.48104937 1
C C3 1 0.52794433 0.30135113 0.56569931 1
C C4 1 -0.04752649 0.18799569 0.82981186 1
C C5 1 0.89924765 0.78417238 0.32858009 1
C C6 1 0.61906429 0.29310879 0.38878043 1
C C7 1 0.85474092 0.60440709 0.60891594 1
C C8 1 0.42351219 0.52693910 0.54741364 1
C C9 1 0.63002656 0.87713474 0.76918635 1
C C10 1 0.26493198 0.21823618 0.17418463 1
C C11 1 0.45078522 0.65138234 0.36043079 1
C C12 1 0.43098669 0.14481058 0.91443651 1
C C13 1 0.09743735 0.56466696 0.15157421 1
C C14 1 0.91910214 0.92601109 0.15039581 1
C C15 1 0.79225095 0.54638874 0.79417886 1
C C16 1 0.21360475 0.42323359 0.06380875 1
C C17 1 0.27147375 0.49882454 0.88038373 1
C C18 1 0.13568269 0.96205366 0.67421977 1
C C19 1 1.18949170 0.18093114 0.36036673 1
C C20 1 0.56314243 0.84370832 0.93581547 1
C C21 1 0.22882233 0.95671170 0.49540745 1
C C22 1 0.56520260 0.51659028 0.26351939 1
C C23 1 1.03274890 0.19717313 0.65934299 1
| -154.241522 |
2,308 | C-57154-4276-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43065000
_cell_length_b 3.06982000
_cell_length_c 8.04092000
_cell_angle_alpha 86.02590000
_cell_angle_beta 85.35041000
_cell_angle_gamma 77.21687000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.23744588
_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 0.70131568 -0.08743078 0.74461308 1
C C1 1 0.19829719 1.17486549 0.49615707 1
C C2 1 0.70061409 0.58027078 0.07869662 1
C C3 1 0.20201214 0.66042781 -0.00570475 1
C C4 1 0.20102832 -0.17196581 0.82833509 1
C C5 1 0.69840453 0.08929426 0.57978670 1
C C6 1 1.19655626 0.34586249 0.33053688 1
C C7 1 0.69804540 0.42585525 0.24616351 1
| -154.45901 |
6,280 | C-107766-482-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50895000
_cell_length_b 4.28008000
_cell_length_c 7.00204000
_cell_angle_alpha 107.81497000
_cell_angle_beta 100.35574000
_cell_angle_gamma 90.01118000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.29750790
_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 0.37138056 0.81151068 0.21920559 1
C C1 1 0.71393611 0.65465933 0.90793134 1
C C2 1 0.59669327 0.53985897 0.67239984 1
C C3 1 0.04968972 0.35781756 0.58007004 1
C C4 1 0.04922921 -0.01006845 0.57962030 1
C C5 1 0.93500616 0.87562086 0.34583268 1
C C6 1 -0.06399637 0.24030303 0.34603736 1
C C7 1 0.59620442 0.90034744 0.67197348 1
C C8 1 0.26520932 0.56953340 0.00829937 1
C C9 1 0.37223730 0.17860747 0.21931014 1
C C10 1 0.71396165 0.02278602 -0.09228190 1
C C11 1 0.26551734 0.20879871 0.00809846 1
| -154.133059 |
8,483 | C-106889-5288-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47384000
_cell_length_b 4.11821000
_cell_length_c 4.27961000
_cell_angle_alpha 90.00563000
_cell_angle_beta 90.00519000
_cell_angle_gamma 90.01217000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.59977783
_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 0.71245074 0.44035399 0.32907741 1
C C1 1 0.21236923 0.44035770 0.82908109 1
C C2 1 0.71242204 0.56672315 -0.00428645 1
C C3 1 0.21248955 0.06670672 0.82910186 1
C C4 1 1.21240049 0.94035475 0.49571809 1
C C5 1 0.71237684 0.06670877 0.32909998 1
C C6 1 0.71248252 0.94036128 -0.00427937 1
C C7 1 0.21253407 0.56671314 0.49571400 1
| -154.523823 |
3,490 | C-72738-5062-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48116000
_cell_length_b 4.21682000
_cell_length_c 3.68723000
_cell_angle_alpha 75.15952000
_cell_angle_beta 109.61024000
_cell_angle_gamma 90.06598000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97549041
_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 0.11240398 0.48412139 0.31245172 1
C C1 1 0.33314863 0.27766855 0.75746332 1
C C2 1 0.91162830 0.40824553 0.91490191 1
C C3 1 0.79094431 0.78140224 0.67134282 1
C C4 1 0.59317088 0.70638657 0.27310107 1
C C5 1 0.36904450 0.91253882 0.82758066 1
| -154.308647 |
4,606 | C-170890-7665-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29522000
_cell_length_b 5.61850000
_cell_length_c 5.58870000
_cell_angle_alpha 86.36457000
_cell_angle_beta 108.19685000
_cell_angle_gamma 77.87220000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 95.17014365
_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 0.55939738 0.27819762 0.81077274 1
C C1 1 0.38784414 0.54269431 0.08424862 1
C C2 1 0.13867839 0.58433057 0.26678184 1
C C3 1 0.25137385 0.86805938 0.68356296 1
C C4 1 0.97832904 0.22855231 0.03417844 1
C C5 1 0.76738671 0.43811626 0.65771060 1
C C6 1 1.13645048 -0.03651296 0.11779828 1
C C7 1 0.38684661 0.79651218 -0.03321741 1
C C8 1 0.81776447 0.81984484 0.15872508 1
C C9 1 0.86711048 0.38930067 0.23135789 1
C C10 1 0.56888330 0.87583622 0.34158970 1
C C11 1 0.41445459 0.10000072 0.64119507 1
C C12 1 0.92910306 0.25188932 0.48140662 1
C C13 1 0.45172302 0.67459614 0.50508027 1
C C14 1 0.18896697 0.39063787 0.89544482 1
C C15 1 0.75859141 1.02630543 0.52410948 1
| -154.109124 |
6,410 | C-189694-8518-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48253000
_cell_length_b 3.46504000
_cell_length_c 7.65213000
_cell_angle_alpha 96.69156000
_cell_angle_beta 71.08409000
_cell_angle_gamma 111.02388000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.12410914
_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 0.51758567 -0.01192284 0.62444454 1
C C1 1 -0.04189158 0.35687137 0.86741202 1
C C2 1 0.10334825 0.72586752 0.40741506 1
C C3 1 0.66079213 0.35640270 0.16367412 1
C C4 1 0.57717924 0.35726265 0.74841124 1
C C5 1 0.73359093 0.98768100 0.40758197 1
C C6 1 0.62833591 0.99493711 0.01528567 1
C C7 1 0.98901461 0.71694321 1.01545193 1
C C8 1 -0.11424244 0.72613067 0.62453724 1
C C9 1 0.04202937 0.35672742 0.28315821 1
| -154.211805 |
1,888 | C-113094-8253-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34746000
_cell_length_b 4.28565000
_cell_length_c 5.10403000
_cell_angle_alpha 102.56971000
_cell_angle_beta 116.96176000
_cell_angle_gamma 105.46586000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.81049305
_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 -0.00993949 0.88643974 0.15187891 1
C C1 1 0.19712762 0.33389467 0.91591653 1
C C2 1 0.29597473 0.19827172 0.14587031 1
C C3 1 0.50265333 0.64572597 0.90978327 1
C C4 1 0.74457798 0.17341599 0.62475378 1
C C5 1 0.19869999 0.64865402 0.59851128 1
C C6 1 0.29434512 0.88378733 0.46361406 1
C C7 1 0.74786082 0.35954406 0.43756996 1
| -154.202454 |
2,609 | C-130514-1931-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42586000
_cell_length_b 5.92864000
_cell_length_c 4.21106000
_cell_angle_alpha 134.74016000
_cell_angle_beta 89.97460000
_cell_angle_gamma 90.03210000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.01875363
_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 0.68990125 0.42130926 0.86856636 1
C C1 1 0.18952429 0.85793301 0.86858572 1
C C2 1 0.68960537 0.01355680 0.05276623 1
C C3 1 0.18989834 0.45038115 0.05289142 1
C C4 1 0.68958240 0.36104738 0.46071615 1
C C5 1 0.18975366 0.51042110 0.46055313 1
| -154.303995 |
3,417 | C-96678-2884-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48980000
_cell_length_b 3.93955000
_cell_length_c 6.68001000
_cell_angle_alpha 61.91963000
_cell_angle_beta 100.71060000
_cell_angle_gamma 90.00706000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.51316925
_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 0.67181704 0.19342708 0.80558581 1
C C1 1 0.40861969 0.41553241 0.28421700 1
C C2 1 0.90329616 0.65985717 0.27417791 1
C C3 1 0.64479167 0.87919573 0.75318731 1
C C4 1 0.80217461 0.08519967 0.07284994 1
C C5 1 0.12631891 0.42862878 0.71436169 1
C C6 1 0.51357015 -0.01143361 0.48630367 1
C C7 1 0.30768398 0.31274794 1.08429977 1
C C8 1 0.00736494 0.76185703 0.47438074 1
C C9 1 0.19092356 0.64424431 0.84433527 1
| -154.334622 |
8,165 | C-96663-8819-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48574000
_cell_length_b 5.53093000
_cell_length_c 4.11170000
_cell_angle_alpha 75.16588000
_cell_angle_beta 78.01123000
_cell_angle_gamma 72.27384000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.26234319
_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 0.78140825 0.60212965 0.37121865 1
C C1 1 -0.06335543 0.97897750 0.21843877 1
C C2 1 0.53249421 0.73850011 0.61432375 1
C C3 1 0.62655719 -0.01842583 0.52172694 1
C C4 1 0.53799612 0.22096820 0.61634905 1
C C5 1 0.78304915 0.35811074 0.36956194 1
C C6 1 0.28269711 0.61217009 0.87102947 1
C C7 1 0.28149892 0.34819429 0.86958111 1
C C8 1 1.03034208 0.22212295 0.12569656 1
C C9 1 0.02540121 0.73941580 0.12401546 1
| -154.207717 |
10,112 | C-41294-4189-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46670000
_cell_length_b 3.38402000
_cell_length_c 5.24757000
_cell_angle_alpha 89.50405000
_cell_angle_beta 89.99356000
_cell_angle_gamma 111.38653000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.78535674
_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 0.02610702 1.06724985 0.11875789 1
C C1 1 0.80030397 0.61979510 0.19370477 1
C C2 1 0.61547629 0.24634755 0.99331361 1
C C3 1 0.20992593 0.43928572 0.31880334 1
C C4 1 0.17117280 0.36247703 0.59319731 1
C C5 1 0.64846260 0.31728416 0.71845058 1
| -154.15887 |
2,248 | C-91016-1866-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48761000
_cell_length_b 6.83733000
_cell_length_c 7.21119000
_cell_angle_alpha 65.88025000
_cell_angle_beta 90.48824000
_cell_angle_gamma 104.20550000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 107.93573362
_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 0.35846572 0.85976738 0.83038813 1
C C1 1 -0.02668237 0.27069829 0.35852733 1
C C2 1 0.96647929 0.20663074 0.59432845 1
C C3 1 0.56929923 0.42161017 0.27777017 1
C C4 1 0.62696718 0.51231375 1.04688442 1
C C5 1 0.43045548 0.18715691 0.89360459 1
C C6 1 0.96567407 0.81617928 0.15412754 1
C C7 1 1.05505410 0.40684310 0.00854407 1
C C8 1 0.74458825 0.62429548 0.31525138 1
C C9 1 0.02666787 0.32934417 0.84563231 1
C C10 1 0.70210865 0.56738661 0.53004374 1
C C11 1 -0.12444078 0.15832550 0.19301891 1
C C12 1 0.80703063 0.74054170 0.60463774 1
C C13 1 0.33700673 0.78493380 0.66784956 1
C C14 1 0.11163609 0.42947381 0.61742336 1
C C15 1 0.82082833 0.77015589 0.96419845 1
C C16 1 0.41302942 0.10171479 0.72542893 1
C C17 1 0.28640412 0.05267924 0.13437289 1
| -154.097817 |
1,918 | C-141045-9787-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46459000
_cell_length_b 3.39183000
_cell_length_c 5.27611000
_cell_angle_alpha 87.32703000
_cell_angle_beta 90.00393000
_cell_angle_gamma 68.67100000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.03300355
_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 0.66225496 0.47172669 0.22543159 1
C C1 1 0.69832891 0.40262478 0.50061051 1
C C2 1 0.21603373 0.36595642 0.62667684 1
C C3 1 0.25195496 0.29562132 0.90224728 1
C C4 1 0.06916744 0.65700792 0.09918248 1
C C5 1 -0.15444300 1.10888178 0.02712410 1
| -154.163732 |
6,513 | C-176665-1085-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34921000
_cell_length_b 5.51890000
_cell_length_c 3.85291000
_cell_angle_alpha 58.60839000
_cell_angle_beta 79.65962000
_cell_angle_gamma 71.79746000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.73822322
_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 0.00045060 0.04430257 0.57918538 1
C C1 1 0.62494621 0.21584322 0.29660953 1
C C2 1 0.09666914 0.18865715 0.77033215 1
C C3 1 0.82500834 0.79045071 -0.06428859 1
C C4 1 0.76524913 0.67924500 0.66139187 1
C C5 1 0.10303615 0.68153100 0.29897169 1
C C6 1 0.68623823 0.37695757 -0.16465922 1
C C7 1 0.37979741 0.38098941 0.52535136 1
C C8 1 0.36316984 0.91065818 0.09615594 1
C C9 1 0.42833324 0.95702488 0.41272840 1
| -154.148852 |
9,176 | C-141051-6029-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51593000
_cell_length_b 2.48810000
_cell_length_c 4.30536000
_cell_angle_alpha 106.80222000
_cell_angle_beta 114.07995000
_cell_angle_gamma 89.99940000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61662975
_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 0.17842036 1.01804881 0.47990964 1
C C1 1 0.76135361 0.85168450 0.14640319 1
C C2 1 0.09467681 0.18482950 0.81307366 1
C C3 1 0.51179685 0.35174558 0.14659526 1
C C4 1 0.84509716 0.68490381 0.81323917 1
C C5 1 0.42797712 0.51798773 0.47971757 1
| -154.547395 |
2,355 | C-102879-3098-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24505000
_cell_length_b 4.24122000
_cell_length_c 5.45382000
_cell_angle_alpha 117.49962000
_cell_angle_beta 85.33151000
_cell_angle_gamma 120.58729000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 73.44622063
_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 0.55240523 0.16708454 0.68962530 1
C C1 1 0.73567449 0.77644350 0.79357035 1
C C2 1 1.01327763 1.02461697 0.31498652 1
C C3 1 0.30838578 0.93439339 0.20862573 1
C C4 1 -0.22557676 0.18155709 -0.08664059 1
C C5 1 0.67469125 0.30062880 0.20873476 1
C C6 1 0.01880252 0.41663869 0.40009896 1
C C7 1 -0.07726938 0.53730043 0.68963538 1
C C8 1 0.38363905 0.78142832 0.40013348 1
C C9 1 0.41739535 0.45822955 0.79348197 1
C C10 1 0.13237595 0.53971563 0.91344264 1
C C11 1 0.69071249 0.70212379 0.31516399 1
| -154.079736 |
5,816 | C-136387-2750-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48382000
_cell_length_b 4.81006000
_cell_length_c 11.87663000
_cell_angle_alpha 96.20673000
_cell_angle_beta 77.91569000
_cell_angle_gamma 58.87800000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 114.74467363
_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 -0.13192402 0.16285568 0.84640261 1
C C1 1 0.63927280 0.57977091 0.65899799 1
C C2 1 1.08677502 -0.10564791 0.39669159 1
C C3 1 0.53813237 0.12917112 0.21033055 1
C C4 1 1.18824611 0.34962655 0.33930641 1
C C5 1 -0.25703993 0.61684948 1.01583417 1
C C6 1 0.91114915 0.75510479 0.21041492 1
C C7 1 0.64711101 0.58245731 0.14665762 1
C C8 1 0.81577693 0.72055251 0.34131272 1
C C9 1 1.02048007 0.20927897 0.14793348 1
C C10 1 0.55046319 0.04137264 0.78548969 1
C C11 1 0.73477303 0.25116582 0.39107011 1
C C12 1 0.69927742 0.16878044 0.51152340 1
C C13 1 0.36805628 0.98886606 1.01954486 1
C C14 1 -0.06658733 0.74213697 0.70256323 1
C C15 1 0.47334348 0.44273068 0.96006498 1
C C16 1 -0.18058346 1.08850821 0.96822299 1
C C17 1 1.02091678 0.28485088 0.57384659 1
| -154.252781 |
8,847 | C-72722-2079-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48061000
_cell_length_b 3.68870000
_cell_length_c 4.89334000
_cell_angle_alpha 112.96196000
_cell_angle_beta 120.41961000
_cell_angle_gamma 70.33814000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00350069
_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 0.16339390 0.90004313 0.79651684 1
C C1 1 0.85005517 0.38310450 0.22504661 1
C C2 1 -0.11105173 0.29774868 0.72102948 1
C C3 1 0.86594066 0.93781653 1.01854966 1
C C4 1 0.18024464 0.45471588 0.59018054 1
C C5 1 0.14021306 0.53980159 0.09370967 1
| -154.309074 |
4,791 | C-47644-8979-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47819000
_cell_length_b 4.28652000
_cell_length_c 6.31219000
_cell_angle_alpha 76.92209000
_cell_angle_beta 89.99452000
_cell_angle_gamma 89.99824000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.31406087
_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 0.95126181 1.06341736 1.01978161 1
C C1 1 0.95099677 0.28679594 0.35094950 1
C C2 1 0.45121299 0.86866536 0.10364079 1
C C3 1 0.95045434 0.50953649 0.68465385 1
C C4 1 0.45099016 0.09290158 0.43396280 1
C C5 1 0.45092520 0.56340887 0.01973680 1
C C6 1 0.95075829 0.14787553 0.76876887 1
C C7 1 -0.04912639 0.59289710 0.43387906 1
C C8 1 0.45045012 0.64787428 0.76869560 1
C C9 1 0.45071540 1.00952994 0.68475242 1
C C10 1 0.45096070 0.78682099 0.35095331 1
C C11 1 -0.04904888 0.36865047 0.10361889 1
| -154.534865 |
2,422 | C-170890-7665-61 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40038000
_cell_length_b 3.39818000
_cell_length_c 4.11508000
_cell_angle_alpha 78.53988000
_cell_angle_beta 78.50448000
_cell_angle_gamma 93.87742000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.38187735
_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 0.63498904 0.92163096 0.21283230 1
C C1 1 -0.13471176 0.15277183 0.87430955 1
C C2 1 0.22306941 0.51122778 0.87061615 1
C C3 1 1.08626045 -0.10650018 0.66069800 1
C C4 1 0.60514919 0.37326900 0.66117188 1
C C5 1 0.89567722 0.70135702 0.42566102 1
C C6 1 0.41456445 0.18328156 0.42524159 1
C C7 1 0.27839511 0.56608973 0.21569602 1
| -154.332065 |
3,294 | C-34627-4459-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52395000
_cell_length_b 4.44929000
_cell_length_c 4.36831000
_cell_angle_alpha 73.87324000
_cell_angle_beta 94.16200000
_cell_angle_gamma 99.16568000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.50237866
_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 0.74110439 0.41683199 0.80969184 1
C C1 1 0.50214115 0.92188640 0.60667205 1
C C2 1 0.22331694 0.94096605 0.08174879 1
C C3 1 0.27831002 0.57771803 0.63001045 1
C C4 1 0.70277984 0.05120793 0.87494068 1
C C5 1 0.19915519 0.59175037 0.26216271 1
C C6 1 0.66122493 0.43605268 0.16916830 1
C C7 1 0.44855393 0.10533346 0.31888638 1
| -154.078145 |
5,203 | C-136237-3205-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42665000
_cell_length_b 6.32945000
_cell_length_c 6.02012000
_cell_angle_alpha 95.31906000
_cell_angle_beta 101.96470000
_cell_angle_gamma 97.13798000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 89.08448659
_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 0.54680206 0.88545550 -0.05141401 1
C C1 1 0.09920253 0.03852987 0.95552027 1
C C2 1 0.95317833 0.38520728 0.74994119 1
C C3 1 0.63018872 0.82570325 0.18699611 1
C C4 1 0.46884925 0.49866626 0.74534781 1
C C5 1 0.44354883 0.72947984 0.74160252 1
C C6 1 0.97856228 0.15400500 0.75245164 1
C C7 1 1.28643422 0.15174010 0.20989619 1
C C8 1 0.79153405 0.05553129 0.30645529 1
C C9 1 0.43468865 0.38683913 0.23995721 1
C C10 1 0.87524327 -0.00261569 0.54535305 1
C C11 1 0.32331790 0.84459315 0.53831418 1
C C12 1 0.99073141 0.49445940 0.25383148 1
C C13 1 0.13599580 0.72979492 0.28390928 1
| -154.116395 |
6,373 | C-184042-1275-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51234000
_cell_length_b 4.18961000
_cell_length_c 4.11408000
_cell_angle_alpha 60.61183000
_cell_angle_beta 89.90010000
_cell_angle_gamma 107.56528000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.38183290
_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 0.50649320 0.41631023 0.69497654 1
C C1 1 0.31264877 0.02792771 0.40865964 1
C C2 1 0.50570797 0.41597990 0.36506685 1
C C3 1 0.69906973 0.80420587 0.65152002 1
C C4 1 0.69911369 0.80410299 0.02054057 1
C C5 1 0.31271813 0.02824541 0.03921359 1
| -154.232083 |
5,351 | C-184042-1275-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00900000
_cell_length_b 4.07681000
_cell_length_c 4.68210000
_cell_angle_alpha 56.88656000
_cell_angle_beta 61.76203000
_cell_angle_gamma 70.96633000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.20397010
_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 0.62975757 0.55473330 0.87985410 1
C C1 1 0.96286590 0.88767017 0.21327127 1
C C2 1 0.63226787 0.88990829 0.54615888 1
C C3 1 0.29925950 0.55703991 0.21270641 1
C C4 1 -0.03406628 0.22356923 -0.12059747 1
C C5 1 0.29654983 0.22138240 0.54646721 1
| -154.431039 |
3,618 | C-96709-3568-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45947000
_cell_length_b 3.39731000
_cell_length_c 5.98120000
_cell_angle_alpha 108.54068000
_cell_angle_beta 101.89083000
_cell_angle_gamma 111.17159000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.17129809
_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 0.16915032 0.17852366 0.06685168 1
C C1 1 0.53579335 0.71554465 0.26062235 1
C C2 1 0.77950269 0.92777178 0.53672415 1
C C3 1 0.63938345 0.24722694 0.93941443 1
C C4 1 0.39371032 1.03136554 0.66335863 1
C C5 1 0.00772647 0.78639242 0.13369505 1
| -154.14869 |
11 | C-142763-5042-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21304000
_cell_length_b 2.46730000
_cell_length_c 8.00235000
_cell_angle_alpha 107.92224000
_cell_angle_beta 67.03493000
_cell_angle_gamma 112.48750000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.02465476
_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 0.68206794 0.10422790 0.75738700 1
C C1 1 0.78172970 0.54509698 0.64876670 1
C C2 1 0.33824898 0.85745817 0.18231037 1
C C3 1 0.99542731 0.46748165 0.46484067 1
C C4 1 0.43966695 0.29933967 0.07380069 1
C C5 1 0.11584694 0.92893633 0.36550535 1
C C6 1 0.92161327 0.38304632 -0.08345463 1
C C7 1 0.20024460 0.02006179 -0.08583325 1
| -154.255619 |
1,061 | C-172949-8358-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63185000
_cell_length_b 4.82058000
_cell_length_c 3.87139000
_cell_angle_alpha 125.69672000
_cell_angle_beta 98.45631000
_cell_angle_gamma 111.98463000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.62713429
_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 1.04155474 0.55397146 1.02569125 1
C C1 1 0.82663031 0.74470626 1.02411153 1
C C2 1 0.76886906 0.24620279 1.02641505 1
C C3 1 0.42278564 0.55479300 0.02657005 1
C C4 1 -0.01620652 0.05546798 0.02799477 1
C C5 1 0.38763816 0.24538124 0.02553625 1
| -154.136973 |
8,714 | C-157668-5131-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43166000
_cell_length_b 6.40883000
_cell_length_c 3.05261000
_cell_angle_alpha 82.13547000
_cell_angle_beta 105.52735000
_cell_angle_gamma 79.28490000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.15316585
_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 1.21488917 0.24380351 0.57916439 1
C C1 1 0.10537970 0.46564338 0.57924241 1
C C2 1 0.77103540 0.13298309 0.57748593 1
C C3 1 0.88018256 0.91113132 0.57716318 1
C C4 1 0.43767068 0.79929951 0.57784691 1
C C5 1 0.54794199 0.57735259 0.57876658 1
| -154.461123 |
271 | C-193936-350-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39986000
_cell_length_b 4.17357000
_cell_length_c 4.44278000
_cell_angle_alpha 75.09569000
_cell_angle_beta 68.60224000
_cell_angle_gamma 75.50986000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 55.85771424
_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 0.97080411 0.13377359 0.56936118 1
C C1 1 0.10318648 0.66460014 0.14316676 1
C C2 1 0.57164316 0.40022056 0.51167670 1
C C3 1 0.32760683 0.96320292 -0.01769708 1
C C4 1 0.90190490 0.53221792 -0.05476788 1
C C5 1 0.68626713 0.74805425 0.43720355 1
C C6 1 0.50307552 0.39779536 0.20065750 1
C C7 1 0.74645383 0.83504697 0.73023248 1
C C8 1 0.38812869 0.04998237 0.27535056 1
C C9 1 1.17298015 0.26616181 0.76702114 1
| -154.285111 |
6,063 | C-28230-7089-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42958000
_cell_length_b 3.18776000
_cell_length_c 7.27539000
_cell_angle_alpha 65.26187000
_cell_angle_beta 60.00561000
_cell_angle_gamma 64.71173000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.58674616
_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 1.28163136 0.50915603 0.17161767 1
C C1 1 -0.05069488 0.50694260 0.72734544 1
C C2 1 0.28166253 0.50904621 0.83829855 1
C C3 1 0.28166058 0.50906509 0.50496228 1
C C4 1 0.94927395 0.50705242 1.06066457 1
C C5 1 0.94927590 0.50703354 0.39400084 1
| -154.437977 |
1,254 | C-193958-6227-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53314000
_cell_length_b 2.47906000
_cell_length_c 6.23906000
_cell_angle_alpha 78.51585000
_cell_angle_beta 112.81854000
_cell_angle_gamma 89.91831000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.25638876
_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 0.02166743 0.53302032 0.56198738 1
C C1 1 0.81754009 -0.12047462 0.86594664 1
C C2 1 0.61766207 0.21947190 0.18178521 1
C C3 1 0.16532046 0.96169142 0.70502825 1
C C4 1 0.76040380 0.64900314 0.32408249 1
C C5 1 -0.03459395 0.30148314 1.02056833 1
| -154.281736 |
8,529 | C-92118-6527-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74134000
_cell_length_b 4.41410000
_cell_length_c 4.90199000
_cell_angle_alpha 100.52246000
_cell_angle_beta 113.68737000
_cell_angle_gamma 107.07959000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.55507351
_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 0.30595366 0.82134171 0.72311232 1
C C1 1 0.89136731 0.31228028 0.24412385 1
C C2 1 0.20412924 0.19720090 0.19656591 1
C C3 1 1.23306030 0.31184327 0.93235526 1
C C4 1 0.19408521 0.64265586 0.92072790 1
C C5 1 0.62654434 0.19747949 0.39526995 1
C C6 1 0.24509807 0.86697526 0.20864849 1
C C7 1 0.13254013 0.68788758 0.40577533 1
C C8 1 0.54604413 0.19701944 0.88465451 1
C C9 1 0.81118530 0.31236321 0.73386627 1
| -154.091563 |
6,723 | C-90825-876-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25496000
_cell_length_b 3.58232000
_cell_length_c 4.90665000
_cell_angle_alpha 71.00637000
_cell_angle_beta 110.43094000
_cell_angle_gamma 103.65391000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.20859482
_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 0.70876624 0.20292535 1.01980786 1
C C1 1 0.30863434 0.62694482 0.30301593 1
C C2 1 0.38435337 0.55007029 0.85363574 1
C C3 1 -0.01481932 0.28717436 0.31085261 1
C C4 1 0.58982062 0.70635355 0.59552280 1
C C5 1 0.85108394 0.10269932 0.56467432 1
C C6 1 0.91317298 0.36004921 0.76127352 1
C C7 1 0.44603562 0.80757130 1.05010752 1
| -154.070805 |
3,802 | C-107725-3127-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49861000
_cell_length_b 4.94057000
_cell_length_c 5.44489000
_cell_angle_alpha 92.65926000
_cell_angle_beta 117.29274000
_cell_angle_gamma 120.41331000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.99052123
_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 0.06800092 0.20421031 0.08565514 1
C C1 1 -0.10192960 0.40889604 0.21087638 1
C C2 1 0.57452524 0.03982608 0.75723871 1
C C3 1 1.28237188 0.45333055 0.55073635 1
C C4 1 0.74396150 0.83510648 0.63179891 1
C C5 1 0.01923496 0.97512806 0.26579054 1
C C6 1 0.62448258 0.26912034 0.57717626 1
C C7 1 0.36061873 0.79054315 0.29175732 1
| -154.242579 |
5,661 | C-96705-9216-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46049000
_cell_length_b 5.50483000
_cell_length_c 6.52850000
_cell_angle_alpha 107.36104000
_cell_angle_beta 100.86488000
_cell_angle_gamma 89.99886000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 82.73529342
_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 0.21377339 0.64788171 0.00794384 1
C C1 1 0.44839901 0.18041336 0.47561278 1
C C2 1 0.02390459 0.79118957 0.62675093 1
C C3 1 0.33647040 0.65460601 0.25754996 1
C C4 1 0.54868050 0.39267881 0.67775525 1
C C5 1 0.68224857 0.76619853 0.94300794 1
C C6 1 0.91349563 0.05838835 0.40786781 1
C C7 1 -0.10398633 0.78367381 0.37701666 1
C C8 1 0.55533430 0.67212041 0.69152211 1
C C9 1 1.11385551 0.35998262 0.80634071 1
C C10 1 1.12433999 0.07737023 0.82678947 1
C C11 1 0.31909888 0.37977056 0.22635331 1
C C12 1 0.78682260 0.25645238 0.15943036 1
C C13 1 0.68903025 1.04532773 0.95565537 1
| -154.090266 |
4,065 | C-96698-840-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47076000
_cell_length_b 2.48610000
_cell_length_c 9.74247000
_cell_angle_alpha 82.65061000
_cell_angle_beta 97.29583000
_cell_angle_gamma 89.99647000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.86340793
_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 0.14190433 0.81111255 0.37142178 1
C C1 1 0.06775703 0.88412071 0.22422861 1
C C2 1 0.86991722 0.58233261 0.82575535 1
C C3 1 0.32387882 0.62831355 0.73496396 1
C C4 1 0.27838676 0.17471690 0.64198987 1
C C5 1 0.45970987 0.99198170 0.00558154 1
C C6 1 0.73181050 0.22084231 0.55109191 1
C C7 1 0.53302637 -0.08130695 0.15277496 1
C C8 1 0.91828451 0.03384821 0.92246783 1
C C9 1 0.68456980 0.76927691 0.45456020 1
| -154.30567 |
1,074 | C-56489-4783-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53374000
_cell_length_b 3.76692000
_cell_length_c 5.05380000
_cell_angle_alpha 90.09917000
_cell_angle_beta 90.07485000
_cell_angle_gamma 89.97195000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.23534876
_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 0.28419072 0.36492818 0.11767738 1
C C1 1 0.28611801 0.23570520 0.84142225 1
C C2 1 0.78500255 0.55976136 0.48694916 1
C C3 1 0.78369186 0.86075725 0.27785175 1
C C4 1 0.28636347 0.55860875 0.65693836 1
C C5 1 0.78397261 0.25892504 0.27737392 1
C C6 1 0.28388324 0.75341769 0.11813512 1
C C7 1 0.28608635 0.87939955 0.84199065 1
| -154.122499 |
1,085 | C-34629-5612-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50207000
_cell_length_b 4.21590000
_cell_length_c 9.77048000
_cell_angle_alpha 66.18722000
_cell_angle_beta 79.71807000
_cell_angle_gamma 88.96273000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.60881618
_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 0.33313534 0.12169621 0.71038825 1
C C1 1 0.85297941 0.18359457 0.20574927 1
C C2 1 0.69680647 0.06969994 0.94060622 1
C C3 1 -0.16595805 0.63468910 0.69303648 1
C C4 1 1.04686867 0.73713762 0.36462077 1
C C5 1 -0.02113815 0.35724927 0.47556770 1
C C6 1 0.64523806 0.81826518 0.11144540 1
C C7 1 0.87270913 0.33478886 0.64397587 1
C C8 1 0.47696104 0.13570865 0.47614225 1
C C9 1 0.36998721 0.85890475 0.64230935 1
C C10 1 0.22790088 -0.03208321 0.87851361 1
C C11 1 1.14916745 0.58247856 0.93708120 1
C C12 1 0.56057330 0.96268683 0.36531743 1
C C13 1 0.69953668 0.46124958 0.88129926 1
C C14 1 0.09118085 0.86847983 0.19060986 1
C C15 1 -0.14400567 0.49220437 0.09852258 1
| -154.159925 |
5,491 | C-136241-2721-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13290000
_cell_length_b 2.43082000
_cell_length_c 6.19953000
_cell_angle_alpha 90.82433000
_cell_angle_beta 100.32994000
_cell_angle_gamma 111.20865000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.13946991
_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 0.42065435 0.44996502 0.49300251 1
C C1 1 0.30466581 0.89176971 0.38231077 1
C C2 1 0.75450026 1.11670979 0.82624306 1
C C3 1 1.08719523 0.78316421 0.15970676 1
C C4 1 0.63868709 0.55860411 0.71552227 1
C C5 1 0.97160855 0.22517035 0.04891344 1
| -154.4749 |
3,822 | C-136247-3248-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52166000
_cell_length_b 4.58509000
_cell_length_c 5.25957000
_cell_angle_alpha 76.71378000
_cell_angle_beta 90.06540000
_cell_angle_gamma 89.96252000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.18361764
_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 0.63346204 0.42239516 0.31973891 1
C C1 1 0.13281732 0.83090549 0.00195980 1
C C2 1 0.63216933 0.28876108 0.81470612 1
C C3 1 0.63286494 0.52939029 0.56874616 1
C C4 1 0.63322533 0.82072045 0.58247946 1
C C5 1 0.13337441 1.03679625 0.17922122 1
C C6 1 0.13252792 0.31388841 -0.02782361 1
C C7 1 1.13298827 0.52007488 0.14923754 1
C C8 1 0.63249638 0.92972492 0.83084348 1
C C9 1 0.63375216 0.06202747 0.33665552 1
| -154.191454 |
2,648 | C-73665-9416-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46103000
_cell_length_b 3.41531000
_cell_length_c 5.48653000
_cell_angle_alpha 90.51742000
_cell_angle_beta 50.77493000
_cell_angle_gamma 90.62730000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.23670625
_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 0.20834777 0.03236961 0.96432200 1
C C1 1 0.71447143 0.52728428 0.96446070 1
C C2 1 0.81113174 0.12383271 0.29980400 1
C C3 1 0.46840533 0.46539819 0.29926484 1
C C4 1 0.02337877 0.18809289 0.46696871 1
C C5 1 0.36642860 0.84670173 0.46764279 1
C C6 1 1.11801580 0.78131710 0.80220283 1
C C7 1 0.62447885 0.27471129 0.80273083 1
| -154.109271 |
2,734 | C-170922-1203-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29682000
_cell_length_b 5.59823000
_cell_length_c 4.37739000
_cell_angle_alpha 100.16973000
_cell_angle_beta 82.95393000
_cell_angle_gamma 61.28499000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 88.23115749
_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 0.76938630 0.68823308 0.15541379 1
C C1 1 0.34613916 0.53474083 0.31481812 1
C C2 1 0.19048310 0.85200967 -0.00976242 1
C C3 1 0.11540739 0.33901432 0.51135507 1
C C4 1 0.85524492 0.85519888 0.99421711 1
C C5 1 0.60992604 1.01442116 0.82624264 1
C C6 1 0.69579191 0.18130444 0.66539047 1
C C7 1 0.27532714 0.01680772 0.82946953 1
C C8 1 0.44480458 0.33846478 0.51058768 1
C C9 1 0.44161127 0.68887509 0.15623156 1
C C10 1 0.02385798 0.18024817 0.66425615 1
C C11 1 0.01665992 0.53538435 0.31571131 1
| -154.195609 |
4,762 | C-47674-9528-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41198000
_cell_length_b 3.41425000
_cell_length_c 6.21598000
_cell_angle_alpha 89.96928000
_cell_angle_beta 89.99440000
_cell_angle_gamma 90.01041000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.41213154
_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 1.15610616 0.40539155 0.59285689 1
C C1 1 0.99071016 0.91801129 0.08680110 1
C C2 1 0.59768335 0.96351189 0.81202573 1
C C3 1 0.03577076 0.52524009 0.81200789 1
C C4 1 0.97589845 0.90316213 0.33252221 1
C C5 1 0.81645060 0.24444543 0.95207213 1
C C6 1 0.65868088 0.58549269 0.33254940 1
C C7 1 0.31659604 0.74445380 0.95203563 1
C C8 1 0.64306203 0.57071363 0.08686947 1
C C9 1 0.47788138 1.08313101 0.59277207 1
C C10 1 0.81703966 0.24425427 0.45930965 1
C C11 1 0.31712184 0.74440482 0.45932622 1
| -154.131379 |
2,794 | C-172917-5417-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48689000
_cell_length_b 3.51797000
_cell_length_c 4.30426000
_cell_angle_alpha 114.12092000
_cell_angle_beta 73.17262000
_cell_angle_gamma 90.00454000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.59482130
_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 0.83489960 0.42157331 0.26632417 1
C C1 1 0.33477566 0.17194269 0.26650196 1
C C2 1 0.50156627 0.75490664 -0.06700916 1
C C3 1 0.66810900 0.83860936 0.59983529 1
C C4 1 1.00144233 0.50527603 0.93316863 1
C C5 1 0.16823294 0.08823997 0.59965751 1
| -154.542244 |
7,368 | C-107766-482-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42840000
_cell_length_b 4.15839000
_cell_length_c 6.34830000
_cell_angle_alpha 99.40951000
_cell_angle_beta 79.00787000
_cell_angle_gamma 89.98199000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 62.05092987
_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 0.18043847 0.11456745 0.59295872 1
C C1 1 0.19720963 0.45343047 0.55237706 1
C C2 1 0.64373513 0.62543020 0.65756340 1
C C3 1 0.86595710 0.49680784 0.21147244 1
C C4 1 0.31096435 0.47034429 0.31690867 1
C C5 1 0.66643159 0.96489513 0.61651436 1
C C6 1 -0.02775944 0.57312755 0.99690621 1
C C7 1 0.52693537 0.60491218 -0.10713746 1
| -154.28717 |
7,123 | C-73663-9884-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42664000
_cell_length_b 5.61222000
_cell_length_c 6.34030000
_cell_angle_alpha 78.70649000
_cell_angle_beta 78.96840000
_cell_angle_gamma 77.19235000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.57469686
_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 0.49091386 0.17397517 0.69670132 1
C C1 1 0.88492741 0.88251502 0.19475388 1
C C2 1 1.25823796 0.79317790 0.53741457 1
C C3 1 0.07925060 0.33480272 0.36433839 1
C C4 1 0.62154096 0.36195790 0.25018774 1
C C5 1 0.68714922 0.45898097 1.02672552 1
C C6 1 0.20460598 0.52953086 -0.07922854 1
C C7 1 0.01257449 0.24158066 0.58845022 1
C C8 1 0.14593257 0.78127556 0.77722751 1
C C9 1 0.43138313 0.90757182 0.08285495 1
C C10 1 0.80449931 0.81555039 0.42582410 1
C C11 1 0.54256819 -0.07724868 0.84209274 1
| -154.226467 |
7,619 | C-102871-6259-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92243000
_cell_length_b 4.66708000
_cell_length_c 4.67039000
_cell_angle_alpha 103.68717000
_cell_angle_beta 98.36460000
_cell_angle_gamma 105.36086000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.18894497
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.36937841 0.89112929 0.67849304 1
C C1 1 0.36762152 0.20669089 0.36083654 1
C C2 1 0.36874796 0.20205226 0.67332921 1
C C3 1 0.36872715 0.75577446 0.90957543 1
C C4 1 0.36811240 0.43928255 0.22670664 1
C C5 1 0.36850775 0.91658953 0.19998413 1
C C6 1 0.36837312 0.72970505 0.38783407 1
C C7 1 0.36728308 0.44375037 0.91456712 1
| -154.188569 |
6,076 | C-47636-5638-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42937000
_cell_length_b 2.42910000
_cell_length_c 11.45744000
_cell_angle_alpha 77.91794000
_cell_angle_beta 85.71942000
_cell_angle_gamma 59.97523000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.20658349
_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 0.35201663 1.11802847 0.58370957 1
C C1 1 0.63709835 0.47185446 0.08352946 1
C C2 1 0.80399311 0.14714511 0.32837016 1
C C3 1 0.01923847 0.78437684 0.58365432 1
C C4 1 -0.04676925 0.04175207 0.83970657 1
C C5 1 0.28597576 0.37592586 0.83924408 1
C C6 1 0.47102120 0.81345528 0.32850817 1
C C7 1 0.96987122 0.80609140 0.08292335 1
| -154.451949 |
7,387 | C-47629-544-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50988000
_cell_length_b 3.76927000
_cell_length_c 6.79971000
_cell_angle_alpha 123.65786000
_cell_angle_beta 111.54372000
_cell_angle_gamma 90.03443000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.04138588
_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 0.91249187 0.35203972 0.55040425 1
C C1 1 0.76981161 0.02735413 0.90733224 1
C C2 1 0.77012946 0.39085478 0.90762408 1
C C3 1 0.70542003 0.84416980 0.34283470 1
C C4 1 1.04679845 0.17851505 0.18297214 1
C C5 1 0.04639810 0.79050138 0.18294014 1
C C6 1 0.70564172 0.44391695 0.34247875 1
C C7 1 0.58323866 0.52417919 0.72219900 1
| -154.112364 |
6,022 | C-57113-4466-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47489000
_cell_length_b 4.16045000
_cell_length_c 6.89454000
_cell_angle_alpha 107.62483000
_cell_angle_beta 79.61434000
_cell_angle_gamma 89.97010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 66.43482081
_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 0.35959227 0.53715652 0.16534921 1
C C1 1 0.02925055 0.86885777 0.82388610 1
C C2 1 -0.19357824 0.09017663 0.26923322 1
C C3 1 0.69600526 0.69925607 0.49095124 1
C C4 1 0.80660624 0.46004194 0.26906143 1
C C5 1 1.02959742 0.23760058 0.82340396 1
C C6 1 1.13938246 0.62926040 0.60171957 1
C C7 1 0.47653011 0.41984101 -0.07256958 1
C C8 1 0.35917699 0.90922092 0.16589324 1
C C9 1 0.69593146 0.07403188 0.49108101 1
C C10 1 0.47621007 0.79053213 0.92776209 1
C C11 1 0.13933072 0.25502936 0.60169042 1
| -154.443203 |
2,486 | C-141063-6212-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45134000
_cell_length_b 5.97781000
_cell_length_c 4.90466000
_cell_angle_alpha 65.72972000
_cell_angle_beta 89.99129000
_cell_angle_gamma 65.72670000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.48127938
_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 0.39228766 0.33148194 0.37883799 1
C C1 1 0.10251181 0.62387594 0.83212331 1
C C2 1 0.91324868 0.81196298 -0.02418091 1
C C3 1 0.39167120 0.33204528 0.05266174 1
C C4 1 -0.04095967 0.76715592 0.49770395 1
C C5 1 0.06344985 0.16045633 0.53475808 1
C C6 1 0.10327317 0.62315279 0.30778608 1
C C7 1 0.06255083 0.16130497 0.06634957 1
C C8 1 0.27032150 0.95557392 0.40305892 1
C C9 1 1.21844606 1.00578932 0.87865476 1
| -154.216016 |
9,070 | C-47623-476-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45624000
_cell_length_b 4.44714000
_cell_length_c 6.60542000
_cell_angle_alpha 111.97741000
_cell_angle_beta 90.27088000
_cell_angle_gamma 105.66590000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 63.97015358
_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 0.27497413 0.55843737 1.05593867 1
C C1 1 0.57939439 0.16512800 0.17876675 1
C C2 1 0.71876864 0.44486106 0.09608916 1
C C3 1 0.41284785 -0.16194256 -0.02695015 1
C C4 1 0.21414044 0.43562342 0.52024216 1
C C5 1 -0.11374650 0.78692848 0.84189969 1
C C6 1 0.10633296 0.21578950 0.30967654 1
C C7 1 0.77932618 0.56613793 0.63170508 1
| -154.120089 |
8,010 | C-106865-3848-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45663000
_cell_length_b 3.66453000
_cell_length_c 6.41917000
_cell_angle_alpha 74.31246000
_cell_angle_beta 89.96251000
_cell_angle_gamma 70.37693000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.14456467
_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 0.98812881 0.53458216 0.10439047 1
C C1 1 0.83546488 0.84026297 0.24184384 1
C C2 1 0.23965931 0.03113622 0.52589969 1
C C3 1 0.61715895 0.27734341 0.43951833 1
C C4 1 0.39117571 0.72657990 0.38804168 1
C C5 1 0.33863531 0.83296995 0.76238119 1
C C6 1 0.61181803 0.28887832 0.19140138 1
C C7 1 -0.11197760 0.73271297 0.86761773 1
| -154.283545 |
5,793 | C-102875-8418-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48734000
_cell_length_b 4.78520000
_cell_length_c 6.28454000
_cell_angle_alpha 67.60488000
_cell_angle_beta 78.59181000
_cell_angle_gamma 90.00713000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.55767764
_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 0.77533142 0.74655407 0.26696073 1
C C1 1 0.08376306 -0.00557957 0.64663491 1
C C2 1 0.85781249 0.59150570 0.10169477 1
C C3 1 0.20124777 0.61044324 0.41394999 1
C C4 1 0.42920641 0.66256084 0.95849837 1
C C5 1 0.77549074 0.27053862 0.26655742 1
C C6 1 0.51086836 -0.01679371 0.79362648 1
C C7 1 1.08344815 0.64240207 0.64674055 1
C C8 1 -0.14765402 0.08524852 0.11341294 1
C C9 1 0.43529248 0.16843574 -0.05300182 1
C C10 1 0.20147811 0.25930027 0.41359026 1
C C11 1 0.51055032 0.50691430 0.79364140 1
| -154.396546 |
8,723 | C-126151-6380-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47234000
_cell_length_b 3.23077000
_cell_length_c 6.11260000
_cell_angle_alpha 68.03902000
_cell_angle_beta 78.31428000
_cell_angle_gamma 112.49445000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.28250472
_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 0.12658486 0.37217354 0.69862380 1
C C1 1 0.52697307 -0.04818949 0.47967236 1
C C2 1 0.18003462 0.10465765 0.32664555 1
C C3 1 0.43742039 0.36351552 0.07051452 1
C C4 1 0.48776390 0.09430475 0.69872940 1
C C5 1 0.08973117 0.51587043 0.91746207 1
| -154.252533 |
9,459 | C-134219-5441-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46209000
_cell_length_b 5.22129000
_cell_length_c 5.56038000
_cell_angle_alpha 90.77953000
_cell_angle_beta 89.99306000
_cell_angle_gamma 89.99426000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.47365809
_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 0.84530922 0.71510589 0.70980106 1
C C1 1 0.34524010 0.34722879 0.80320092 1
C C2 1 0.34639278 0.05326230 0.22313718 1
C C3 1 0.34523661 0.65682130 1.12139748 1
C C4 1 0.34536686 0.63424937 0.85192094 1
C C5 1 0.84527018 -0.01004042 0.63461142 1
C C6 1 0.84522868 0.58845091 0.23161235 1
C C7 1 0.84537367 0.19462660 0.85877076 1
C C8 1 0.84519394 0.51129727 0.48478187 1
C C9 1 0.34526783 0.35849058 0.53917891 1
C C10 1 0.84653527 0.12071967 0.11284269 1
C C11 1 0.34540336 0.07112083 0.49243151 1
| -154.239992 |
5,419 | C-141039-9365-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67330000
_cell_length_b 4.80687000
_cell_length_c 4.14143000
_cell_angle_alpha 106.50690000
_cell_angle_beta 119.80352000
_cell_angle_gamma 94.33424000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.74641677
_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 0.18253095 0.20008214 0.73522887 1
C C1 1 0.12782982 0.70191217 0.67855263 1
C C2 1 0.78132759 1.00979108 0.33211116 1
C C3 1 0.34081413 0.51088569 0.89225237 1
C C4 1 0.74177040 0.70112262 0.29556597 1
C C5 1 0.39510762 0.00914411 0.94923100 1
| -154.094086 |
1,962 | C-28256-8272-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45922000
_cell_length_b 5.18504000
_cell_length_c 6.69157000
_cell_angle_alpha 92.42926000
_cell_angle_beta 90.01775000
_cell_angle_gamma 90.00274000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 85.24855524
_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 0.74730596 0.75039171 0.22235837 1
C C1 1 0.24936590 0.84092271 0.91980312 1
C C2 1 0.24668382 1.11135439 0.42900712 1
C C3 1 0.24649178 0.41258714 0.41550622 1
C C4 1 0.24817022 0.86158048 0.70355849 1
C C5 1 0.74776028 0.76991205 0.59255400 1
C C6 1 0.74733020 0.28738573 0.71582503 1
C C7 1 0.24738074 0.42163898 0.02673972 1
C C8 1 0.24700793 0.57163811 0.22603201 1
C C9 1 0.74680405 0.94280052 0.39708626 1
C C10 1 0.74930801 0.86183348 0.02002939 1
C C11 1 0.24727989 0.13838373 0.65783291 1
C C12 1 0.74722273 0.35494201 0.93520838 1
C C13 1 0.74673789 0.48772616 0.54178316 1
| -154.247145 |
1,357 | C-102918-9583-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48417000
_cell_length_b 3.82492000
_cell_length_c 5.78554000
_cell_angle_alpha 73.69534000
_cell_angle_beta 64.55453000
_cell_angle_gamma 71.03406000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.29995315
_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 0.94572559 0.76929596 0.08159039 1
C C1 1 0.13326035 0.62024232 0.46722428 1
C C2 1 0.47055288 0.27066482 0.30482736 1
C C3 1 0.62898245 0.84221043 0.36083717 1
C C4 1 0.89920733 0.51510314 0.75386782 1
C C5 1 0.56260398 0.86454019 0.91666606 1
C C6 1 0.40445887 0.29229823 0.86008287 1
C C7 1 0.08891964 0.36580881 0.13960277 1
| -154.221666 |
4,661 | C-113032-4206-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43873000
_cell_length_b 4.68538000
_cell_length_c 4.68975000
_cell_angle_alpha 112.77546000
_cell_angle_beta 105.07402000
_cell_angle_gamma 74.97331000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.94548865
_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 0.61252682 -0.06784441 0.21304947 1
C C1 1 0.01202147 0.66428530 0.74330014 1
C C2 1 0.16338180 0.71904070 0.10401118 1
C C3 1 0.85892730 1.02486221 0.79754679 1
C C4 1 0.66814023 0.14375672 0.53692894 1
C C5 1 0.40989187 0.13456647 1.01080680 1
C C6 1 0.35513804 0.45846069 0.22316911 1
C C7 1 0.51192748 0.48696171 0.56605917 1
| -154.16263 |
1,518 | C-53824-8786-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43003000
_cell_length_b 2.43037000
_cell_length_c 8.50833000
_cell_angle_alpha 97.35884000
_cell_angle_beta 88.06227000
_cell_angle_gamma 120.00732000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.12862490
_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 0.70235511 0.01919891 0.74892573 1
C C1 1 0.61654878 0.21778453 0.08182443 1
C C2 1 0.03640209 0.68598516 0.74905509 1
C C3 1 0.26183069 0.20165197 0.41740241 1
C C4 1 0.28375002 0.55179103 0.08219314 1
C C5 1 0.59439201 0.86805671 0.41759111 1
| -154.461809 |
8,343 | C-102912-5323-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45975000
_cell_length_b 4.54241000
_cell_length_c 6.97847000
_cell_angle_alpha 107.12618000
_cell_angle_beta 100.18070000
_cell_angle_gamma 105.69498000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.89380503
_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 0.24682851 0.57979830 0.81181288 1
C C1 1 0.23630658 0.41572130 0.95888189 1
C C2 1 0.99119190 0.06016464 0.82247327 1
C C3 1 0.62801188 0.73378138 0.41868873 1
C C4 1 0.22391104 0.09342762 0.25154150 1
C C5 1 0.87312715 1.03536689 0.60621716 1
C C6 1 0.48246063 0.40052472 0.46023400 1
C C7 1 0.67979792 0.12461531 0.13161742 1
C C8 1 0.07491264 0.75710125 0.29108943 1
C C9 1 -0.17276335 0.45830578 0.09607171 1
C C10 1 0.02996706 0.36643202 0.58636431 1
C C11 1 0.46157673 0.92691757 0.89470340 1
| -154.24281 |
6,769 | C-157689-1881-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42911000
_cell_length_b 2.42941000
_cell_length_c 8.45819000
_cell_angle_alpha 82.72198000
_cell_angle_beta 93.47616000
_cell_angle_gamma 120.01294000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.87301141
_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 0.04723332 -0.14201986 -0.10960288 1
C C1 1 0.71393611 0.19142041 0.89037489 1
C C2 1 0.06610825 0.69804470 0.22670177 1
C C3 1 0.88423040 0.93986222 0.56048527 1
C C4 1 0.21662952 0.60633044 0.56004029 1
C C5 1 0.39936991 0.36463789 0.22664365 1
| -154.454238 |
8,572 | C-56483-6668-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55080000
_cell_length_b 5.14231000
_cell_length_c 5.01618000
_cell_angle_alpha 88.20327000
_cell_angle_beta 50.67973000
_cell_angle_gamma 59.99224000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.77007298
_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 0.52532032 0.42023745 0.83622939 1
C C1 1 0.59732359 1.03489658 1.07674803 1
C C2 1 0.46292684 0.97831800 0.40199466 1
C C3 1 0.60076335 0.67850659 0.42662743 1
C C4 1 0.11466911 0.53246150 0.54495955 1
C C5 1 0.14327378 0.30364184 0.71644240 1
C C6 1 0.05929946 1.04649598 0.14073865 1
C C7 1 0.87439916 0.86608048 0.69363751 1
C C8 1 0.38912943 0.36396467 0.16193329 1
C C9 1 0.38657597 0.71983174 0.81107657 1
C C10 1 0.84587561 0.09467085 0.52174224 1
C C11 1 -0.07212162 0.35162543 1.09745156 1
| -154.177834 |
7,936 | C-170873-824-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48752000
_cell_length_b 4.69240000
_cell_length_c 4.06303000
_cell_angle_alpha 73.97337000
_cell_angle_beta 90.00007000
_cell_angle_gamma 90.00716000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.58220593
_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 0.47644189 0.81015061 -0.05110836 1
C C1 1 -0.02366657 0.38802025 0.38308207 1
C C2 1 0.97630075 0.45666201 0.71708416 1
C C3 1 0.47643506 0.03415779 0.15105353 1
C C4 1 -0.02358747 0.80498929 0.72413161 1
C C5 1 0.47640012 0.50229349 0.18189713 1
C C6 1 0.47626899 0.34256098 0.91823546 1
C C7 1 0.97631522 0.03942777 0.37576029 1
| -154.363974 |
4,334 | C-176661-8591-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48123000
_cell_length_b 3.68897000
_cell_length_c 4.21982000
_cell_angle_alpha 104.88232000
_cell_angle_beta 89.96136000
_cell_angle_gamma 109.64903000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99931665
_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 0.25591064 0.69599437 0.19030231 1
C C1 1 0.83450109 0.85342234 1.05978591 1
C C2 1 0.37691314 -0.05995384 0.56367086 1
C C3 1 0.79862674 0.78369389 0.69457255 1
C C4 1 1.05551401 0.29860573 0.26639021 1
C C5 1 0.57509407 0.33799161 0.48831615 1
| -154.311378 |
9,115 | C-96711-312-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48307000
_cell_length_b 4.26841000
_cell_length_c 6.56550000
_cell_angle_alpha 64.47893000
_cell_angle_beta 67.71010000
_cell_angle_gamma 89.94215000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.99442746
_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 0.56849696 0.13434083 0.78233952 1
C C1 1 0.30321211 1.08898342 0.04836430 1
C C2 1 0.95584800 0.20031047 0.39857923 1
C C3 1 0.69330870 0.85845187 0.15901115 1
C C4 1 0.82877686 0.44388947 0.52305910 1
C C5 1 0.34532859 0.96990697 0.50934235 1
C C6 1 0.23629995 0.38784050 1.11546075 1
C C7 1 1.07622103 0.92482229 0.77527700 1
C C8 1 0.81685360 0.61489166 1.03467315 1
C C9 1 0.40963571 0.67101741 0.44242496 1
| -154.406108 |
7,166 | C-73631-2702-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42690000
_cell_length_b 5.48655000
_cell_length_c 6.33459000
_cell_angle_alpha 79.56258000
_cell_angle_beta 79.02958000
_cell_angle_gamma 76.84584000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 79.79013531
_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 -0.03484014 0.35122201 0.56733352 1
C C1 1 0.29607952 1.13851436 0.12750876 1
C C2 1 0.54791478 0.68764569 0.07316788 1
C C3 1 0.48866076 0.41532034 0.45727462 1
C C4 1 0.82959181 0.81757363 0.38012645 1
C C5 1 0.77380337 1.07465097 0.23666969 1
C C6 1 -0.09966328 0.25825238 0.79064357 1
C C7 1 1.09501840 0.71129251 0.96129390 1
C C8 1 0.36019733 0.23263707 0.90442573 1
C C9 1 0.71904173 0.80096935 0.62003200 1
C C10 1 0.43654220 0.67241316 0.31346129 1
C C11 1 1.17246082 0.77867282 0.73149769 1
| -154.206486 |
7,765 | C-170914-4021-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43520000
_cell_length_b 5.52231000
_cell_length_c 9.76093000
_cell_angle_alpha 128.84698000
_cell_angle_beta 97.19588000
_cell_angle_gamma 89.94959000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 100.91259265
_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 0.55760927 0.69021673 0.55078451 1
C C1 1 0.28371600 0.05981745 0.99517917 1
C C2 1 -0.21398823 0.71225275 0.99856011 1
C C3 1 0.46858339 0.38485466 0.37237542 1
C C4 1 0.45471489 0.83508171 0.34669901 1
C C5 1 0.81233914 0.52919347 0.05948920 1
C C6 1 0.69113645 0.56667267 0.80538693 1
C C7 1 0.54472009 0.94424257 0.52569936 1
C C8 1 0.17422039 0.15142947 0.78029045 1
C C9 1 0.92511868 1.27640056 0.28255356 1
C C10 1 0.64078541 0.22291924 0.71534996 1
C C11 1 0.27362735 0.31349863 -0.02222549 1
C C12 1 0.18761187 0.72386049 0.79875852 1
C C13 1 0.11797055 0.78889380 0.66786640 1
C C14 1 0.82784690 1.04655034 1.08517502 1
C C15 1 -0.09144254 0.73530276 0.25588126 1
| -154.148911 |
2,417 | C-172947-5402-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46311000
_cell_length_b 4.44460000
_cell_length_c 6.09204000
_cell_angle_alpha 104.79722000
_cell_angle_beta 83.10291000
_cell_angle_gamma 84.13512000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.39825637
_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 0.37319467 0.23229447 0.72124216 1
C C1 1 0.77616973 1.00877049 1.01195898 1
C C2 1 0.76482720 0.66512187 1.00927288 1
C C3 1 -0.08190044 0.21952707 0.57973402 1
C C4 1 0.69085108 0.91478999 0.23168970 1
C C5 1 0.26494785 0.63846634 0.45676517 1
C C6 1 0.29917613 0.48202066 0.94505716 1
C C7 1 0.28973169 0.13986802 0.94271083 1
C C8 1 0.79938310 0.50658820 0.49183911 1
C C9 1 0.14412560 -0.07164552 0.37357738 1
| -154.125671 |
3,471 | C-57111-4456-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43321000
_cell_length_b 4.22397000
_cell_length_c 4.81746000
_cell_angle_alpha 89.40529000
_cell_angle_beta 75.29112000
_cell_angle_gamma 73.28659000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.76220521
_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 0.24582359 1.04107775 0.84364415 1
C C1 1 0.48807343 0.81498547 0.58420933 1
C C2 1 0.54332516 0.98802340 0.30319128 1
C C3 1 0.34754610 0.35276037 0.33099122 1
C C4 1 1.04876918 0.40559739 0.87150065 1
C C5 1 0.18963206 0.88058166 0.11867712 1
C C6 1 0.10429724 0.57854926 0.59065888 1
C C7 1 0.40277534 0.51366210 0.05586387 1
| -154.226011 |
9,557 | C-56473-8976-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52271000
_cell_length_b 4.45303000
_cell_length_c 5.60018000
_cell_angle_alpha 124.23714000
_cell_angle_beta 106.45376000
_cell_angle_gamma 97.50454000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.42415647
_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 0.72635961 0.32393257 0.48099719 1
C C1 1 0.91525724 0.04095593 0.76855506 1
C C2 1 0.57651760 1.12037824 0.96889132 1
C C3 1 0.58150625 -0.04043719 0.14776332 1
C C4 1 -0.01471162 0.55456472 0.24998842 1
C C5 1 0.64660589 0.63438516 0.45021213 1
C C6 1 0.98012507 0.71558427 0.07097475 1
C C7 1 -0.16511095 0.35110080 0.73793620 1
| -154.096766 |
991 | C-53830-4868-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43317000
_cell_length_b 4.05232000
_cell_length_c 4.58019000
_cell_angle_alpha 84.11789000
_cell_angle_beta 102.63750000
_cell_angle_gamma 93.10898000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.81095864
_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 0.86488230 0.26285181 0.81440408 1
C C1 1 0.97614475 0.48037303 1.03900003 1
C C2 1 0.53180818 0.59219811 0.15037249 1
C C3 1 0.30918191 0.15045423 0.70321929 1
C C4 1 0.19822038 0.92819116 0.48190058 1
C C5 1 0.64237589 0.81610606 0.37068394 1
| -154.471889 |
4,190 | C-193915-3332-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44952000
_cell_length_b 5.23429000
_cell_length_c 5.43117000
_cell_angle_alpha 64.68494000
_cell_angle_beta 89.97998000
_cell_angle_gamma 89.99656000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 62.94862484
_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 0.68473980 0.72417004 0.78595955 1
C C1 1 -0.31527974 0.29560493 0.44315079 1
C C2 1 0.68525404 0.20451561 0.21059388 1
C C3 1 0.68515815 0.60928482 0.33104337 1
C C4 1 0.18556315 0.75108186 0.27935952 1
C C5 1 0.18445723 0.86630830 0.73331337 1
C C6 1 0.18530835 0.05997323 0.16918933 1
C C7 1 0.18483944 0.27096566 0.85430949 1
C C8 1 0.68489873 0.41519223 -0.10362032 1
C C9 1 1.18452605 0.17965560 0.62122391 1
| -154.199048 |
2,063 | C-79905-88-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50124000
_cell_length_b 4.70136000
_cell_length_c 10.62964000
_cell_angle_alpha 84.26199000
_cell_angle_beta 96.73767000
_cell_angle_gamma 74.48157000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 118.47523015
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.03820823 0.78608445 0.49656583 1
C C1 1 0.35076458 0.42631207 0.90161984 1
C C2 1 0.07766694 0.37040951 0.31116607 1
C C3 1 0.47380825 0.69606621 0.43099652 1
C C4 1 -0.11482981 0.68758393 0.24189995 1
C C5 1 0.15038897 1.14089402 0.22391750 1
C C6 1 1.17174703 0.76535273 0.88874531 1
C C7 1 0.79895208 0.12535186 0.51036789 1
C C8 1 0.60605787 0.14693191 0.13649486 1
C C9 1 0.62379385 0.36453072 0.39725307 1
C C10 1 0.34200337 0.82437546 0.29148983 1
C C11 1 0.39033682 0.24118320 0.80745736 1
C C12 1 0.56694884 -0.09497990 0.82278089 1
C C13 1 0.75132722 0.82158934 0.10201787 1
C C14 1 0.08810212 0.68418087 0.64121980 1
C C15 1 0.43335104 0.39480574 0.03232924 1
C C16 1 0.26762525 0.72725871 1.03767901 1
C C17 1 0.26878651 0.36288759 0.68119431 1
C C18 1 0.53004268 0.84149770 0.68314490 1
C C19 1 0.33410091 0.13968740 0.59392757 1
| -154.262988 |
1,734 | C-189698-2813-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41385000
_cell_length_b 4.76472000
_cell_length_c 5.02435000
_cell_angle_alpha 83.11285000
_cell_angle_beta 66.08947000
_cell_angle_gamma 96.58805000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.96236270
_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 0.84156089 0.18768225 0.22354585 1
C C1 1 0.10678692 0.45561731 0.22417535 1
C C2 1 0.48608146 0.57993696 -0.03160362 1
C C3 1 0.97210877 0.06172460 0.97145347 1
C C4 1 0.97459146 0.58107613 0.47624554 1
C C5 1 0.59345108 0.44414856 0.72300827 1
C C6 1 0.82223428 0.82074479 0.87495471 1
C C7 1 0.46187835 1.06312886 0.47885193 1
C C8 1 0.35449771 0.19705734 0.72557875 1
C C9 1 0.12552537 0.82249069 0.57081126 1
| -154.196553 |
9,572 | C-145302-9438-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35123000
_cell_length_b 4.05908000
_cell_length_c 6.07728000
_cell_angle_alpha 99.06820000
_cell_angle_beta 81.28322000
_cell_angle_gamma 76.47671000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 77.82893194
_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 0.69366322 0.72758201 0.71734166 1
C C1 1 0.80588348 0.92897596 0.15364531 1
C C2 1 0.47523400 -0.03576624 0.61508679 1
C C3 1 0.47165335 0.92113455 0.36660742 1
C C4 1 0.23563822 0.65655035 0.08049630 1
C C5 1 0.63367969 0.72431927 0.96237741 1
C C6 1 0.00559822 0.41319238 0.97548986 1
C C7 1 0.40789750 0.54175642 0.27605224 1
C C8 1 0.84549179 0.28599775 1.18601911 1
C C9 1 -0.03364393 0.42689859 0.60020562 1
C C10 1 0.16020033 0.23434479 0.73919542 1
C C11 1 0.14488212 0.29892229 0.35994326 1
| -154.075504 |
8,248 | C-189724-308-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48127000
_cell_length_b 3.68869000
_cell_length_c 4.83888000
_cell_angle_alpha 57.45535000
_cell_angle_beta 75.18338000
_cell_angle_gamma 70.37149000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00723137
_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 0.53043016 0.86438986 0.30930579 1
C C1 1 0.30509003 1.10361388 0.51623168 1
C C2 1 0.78580631 0.92151891 0.73768812 1
C C3 1 0.56168267 0.16089640 0.94422225 1
C C4 1 1.10883735 0.57700078 0.43992350 1
C C5 1 -0.01663622 0.44853027 0.81331276 1
| -154.312686 |
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