positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
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40,
26,
9,
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9,
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9,
9
] | [
1,
1,
1
] | mp-554971 | ZrFeF6 | Fm-3m | F-Fe-Zr | 8 | # generated using pymatgen
data_ZrFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80503014
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | null | 1,862.989776 | 69.366829 |
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40,
26,
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9,
9,
9,
9
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1,
1,
1
] | mp-562418 | ZrFeF6 | R-3 | F-Fe-Zr | 8 | # generated using pymatgen
data_ZrFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65838215
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008394 | 3.2465 | null | 0.030298 | 1,862.989776 | 59.626133 |
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5.73... | [
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40,
26,
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9,
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1,
1,
1
] | alex<agm002389502> | ZrFeF6 | C2/m | F-Fe-Zr | 8 | # generated using pymatgen
data_ZrFeF6
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_cell_length_a 5.68589153
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_chemical_formula_structural ... | 0.003195 | null | null | 0.029401 | 1,862.989776 | 62.392006 |
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64,
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16,
8,
8
] | [
1,
1,
1
] | mp-4805 | Gd2SO2 | P-3m1 | Gd-O-S | 5 | # generated using pymatgen
data_Gd2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86870405
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2.6897407435427... | [
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16,
16
] | [
1,
1,
1
] | alex<agm003499900> | Cd(PS3)2 | C2/c | Cd-P-S | 18 | # generated using pymatgen
data_Cd(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78157496
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1.668256132852167,
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5.079112543... | [
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48,
48,
15,
15,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002177951> | Cd2P2S7 | C2 | Cd-P-S | 11 | # generated using pymatgen
data_Cd2P2S7
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_cell_length_a 6.02953549
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_chemical_formula_structural... | 0.00967 | null | null | -0.000289 | 1,628.748101 | 19.70966 |
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1.50494... | [
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53,
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53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-541175 | Sc7CoI12 | R-3 | Co-I-Sc | 20 | # generated using pymatgen
data_Sc7CoI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43376501
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_symmetry_Int_Tables_number 1
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[
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2.3854247... | [
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62,
62,
62,
62,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002319930> | Sm2Pt3 | Cmce | Pt-Sm | 10 | # generated using pymatgen
data_Sm2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38968907
_cell_length_b 5.38968907
_cell_length_c 8.46509541
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064129 | null | null | -0 | 7,063.457084 | 127.01342 |
[
1.783305,
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3.56661,
1.92751268635475,
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3.56660999999999... | [
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25,
25,
25,
32,
32,
32,
46,
46,
46
] | [
1,
1,
1
] | mp-610972 | MnGePd | P-62m | Ge-Mn-Pd | 9 | # generated using pymatgen
data_MnGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56661000
_cell_length_b 6.67709981
_cell_length_c 6.67709981
_cell_angle_alpha 120.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.044343 | 0 | 127.362032 | 0.070906 | 4,650.741766 | 129.483459 |
[
2.8952936549999997,
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3.3242353986861737,
2.4262292707837467,
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1.6369500326250541,
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0.965097884999... | [
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25,
25,
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32,
32,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002162341> | MnGePd | Pnma | Ge-Mn-Pd | 12 | # generated using pymatgen
data_MnGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86039154
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.092016 | null | null | 0.067874 | 4,650.741766 | 139.020493 |
[
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14,
14,
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76,
76
] | [
1,
1,
1
] | alex<agm002240246> | Ho2Si2Os | C2/m | Ho-Os-Si | 10 | # generated using pymatgen
data_Ho2Si2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22592264
_cell_length_b 5.71427469
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_cell_angle_alpha 81.89030978
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000657 | 4,875.965688 | 109.214249 |
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] | [
67,
14,
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14,
76
] | [
1,
1,
1
] | alex<agm002316430> | HoSi3Os | I4mm | Ho-Os-Si | 5 | # generated using pymatgen
data_HoSi3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17704668
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_cell_length_c 5.77523676
_cell_angle_alpha 111.16493040
_cell_angle_beta 111.16493040
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.002977 | null | null | 0.000061 | 5,294.821195 | 109.329781 |
[
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5.05915101... | [
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67,
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14,
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76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm003400450> | Ho2SiOs2 | C2/c | Ho-Os-Si | 10 | # generated using pymatgen
data_Ho2SiOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56774081
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_cell_angle_gamma 119.67011143
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.044354 | null | null | 0.000038 | 6,111.595285 | 138.979813 |
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76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002319407> | Ho3(SiOs)4 | I-43m | Ho-Os-Si | 11 | # generated using pymatgen
data_Ho3(SiOs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43260895
_cell_length_b 6.43260895
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_cell_angle_alpha 109.47122063
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_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.084024 | null | null | 0.000001 | 6,264.791077 | 143.240845 |
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] | [
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67,
14,
14,
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76,
76
] | [
1,
1,
1
] | alex<agm003307722> | Ho2Si3Os2 | C2/m | Ho-Os-Si | 7 | # generated using pymatgen
data_Ho2Si3Os2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30135404
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.08487 | null | null | 0 | 5,750.241549 | 122.09478 |
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1,
1,
1
] | alex<agm002355800> | Ho2SiOs3 | R-3m | Ho-Os-Si | 6 | # generated using pymatgen
data_Ho2SiOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19797897
_cell_length_b 5.19797897
_cell_length_c 5.19797897
_cell_angle_alpha 62.68264861
_cell_angle_beta 62.68264861
_cell_angle_gamma 62.68264861
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088362 | null | null | 0.004433 | 6,723.766409 | 171.93866 |
[
2.372309,
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3.4205644106463198,
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3.7729439566... | [
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0,
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3,
3,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-554689 | LiCoF4 | P2_1/c | Co-F-Li | 12 | # generated using pymatgen
data_LiCoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74461800
_cell_length_b 5.53173400
_cell_length_c 5.62228342
_cell_angle_alpha 114.37511310
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.9285 | 61.273259 | 0.05952 | 2,130.590797 | 62.13586 |
[
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0.912149189358446,
3.5352196... | [
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0,
6.42046374029009
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3,
3,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002218762> | LiCoF4 | C2/c | Co-F-Li | 12 | # generated using pymatgen
data_LiCoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09958454
_cell_length_b 5.33955154
_cell_length_c 6.42046374
_cell_angle_alpha 96.40952871
_cell_angle_beta 113.39920887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091181 | null | null | 0.050233 | 2,130.590797 | 39.344097 |
[
0,
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62,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002188810> | SmPt5 | P6/mmm | Pt-Sm | 6 | # generated using pymatgen
data_SmPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44723714
_cell_length_b 5.40268678
_cell_length_c 5.40268678
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000052 | 8,298.635613 | 191.307526 |
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0,
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0,
7.515408302556001,
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3.031760904600037... | [
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3,
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27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-764370 | LiCoF3 | P3 | Co-F-Li | 15 | # generated using pymatgen
data_LiCoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13369723
_cell_length_b 5.13369723
_cell_length_c 7.54737900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.09682 | 3.0432 | null | 0.052246 | 2,228.09447 | 63.859268 |
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1.8750561575000004,
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... | [
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7.50022463
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3,
3,
27,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003726512> | LiCoF3 | Cmcm | Co-F-Li | 10 | # generated using pymatgen
data_LiCoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83889550
_cell_length_b 4.98345355
_cell_length_c 7.50022463
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.54881517
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.090806 | null | null | 0.058989 | 2,228.09447 | 70.349213 |
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003485528> | Li2CoF6 | P4_2/mnm | Co-F-Li | 18 | # generated using pymatgen
data_Li2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59721656
_cell_length_b 4.59721656
_cell_length_c 8.89377936
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.010631 | 2,079.21832 | 56.116436 |
[
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0,
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] | [
55,
55,
55,
15,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002233538> | Cs3PS3 | R3m | Cs-P-S | 7 | # generated using pymatgen
data_Cs3PS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91979369
_cell_length_b 6.91979369
_cell_length_c 6.91979369
_cell_angle_alpha 109.39798626
_cell_angle_beta 109.39798626
_cell_angle_gamma 109.39798626
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.000481 | null | null | 0.000009 | 5,032.390595 | 14.850547 |
[
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3.785728498758706,
4.444096706667977,
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4.278650292067314,
4.317730789452534,
0.9815018350392252,
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... | [
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6.45162750981464,
1.017799901352938,
0,
0,
7.06171274
] | [
55,
55,
15,
15,
16,
16
] | [
1,
1,
1
] | alex<agm001034033> | CsPS | P1 | Cs-P-S | 6 | # generated using pymatgen
data_CsPS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10888850
_cell_length_b 6.55575395
_cell_length_c 7.06171274
_cell_angle_alpha 81.06853530
_cell_angle_beta 66.23314794
_cell_angle_gamma 81.87379153
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | 0.063757 | null | null | -0 | 5,039.515472 | 9.411033 |
[
2.5034898907925784,
2.711276807590648,
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3.655907936651506,
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] | [
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0,
0,
7.808633280070211
] | [
37,
37,
80,
8,
8
] | [
1,
1,
1
] | mp-5072 | Rb2HgO2 | I4/mmm | Hg-O-Rb | 5 | # generated using pymatgen
data_Rb2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23977400
_cell_length_b 4.23977400
_cell_length_c 7.80863328
_cell_angle_alpha 105.75234865
_cell_angle_beta 105.75234865
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 2.03 | 23.679514 | -0 | 4,122.28356 | 24.824705 |
[
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1.7505246418501186,
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... | [
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0,
11.76736171
] | [
37,
37,
37,
37,
37,
37,
80,
80,
8
] | [
1,
1,
1
] | alex<agm003501021> | Rb6Hg2O | Amm2 | Hg-O-Rb | 9 | # generated using pymatgen
data_Rb6Hg2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15883970
_cell_length_b 9.62004216
_cell_length_c 11.76736171
_cell_angle_alpha 114.12693335
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.08277 | null | null | 0.000071 | 4,654.368527 | 10.598874 |
[
2.0648189503907193,
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4.715496450843991,
2.6774535108126867,
2.0648189706945583,
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] | [
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0,
0,
7.0257401
] | [
37,
37,
80,
8
] | [
1,
1,
1
] | alex<agm003636909> | Rb2HgO | Cm | Hg-O-Rb | 4 | # generated using pymatgen
data_Rb2HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12963790
_cell_length_b 5.36453311
_cell_length_c 7.02574010
_cell_angle_alpha 103.47883915
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.63764980
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037128 | null | null | 0 | 4,271.833559 | 18.709032 |
[
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1.7836202315410536,
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1.9988276721563751,
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] | [
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0,
9.64810463
] | [
37,
37,
80,
8
] | [
1,
1,
1
] | alex<agm005104279> | Rb2HgO | R3m | Hg-O-Rb | 4 | # generated using pymatgen
data_Rb2HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15774543
_cell_length_b 4.15774543
_cell_length_c 9.64810463
_cell_angle_alpha 77.55692407
_cell_angle_beta 77.55692407
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056423 | null | null | -0 | 4,271.833559 | 14.210453 |
[
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] | [
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0,
9.68555219
] | [
37,
37,
80,
8
] | [
1,
1,
1
] | alex<agm001928887> | Rb2HgO | R-3m | Hg-O-Rb | 4 | # generated using pymatgen
data_Rb2HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14435153
_cell_length_b 4.14435153
_cell_length_c 9.68555219
_cell_angle_alpha 77.64635804
_cell_angle_beta 77.64635804
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056816 | null | null | 0.000003 | 4,271.833559 | 15.065988 |
[
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] | [
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62,
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62,
62,
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78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003291005> | Sm5Pt3 | P6_3/mcm | Pt-Sm | 16 | # generated using pymatgen
data_Sm5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46590383
_cell_length_b 8.55802012
_cell_length_c 8.55802012
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.0621 | null | null | -0.000002 | 5,726.309224 | 100.989349 |
[
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0,
0,
2.2209654994851715,
3.490763491851878... | [
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] | [
37,
37,
37,
37,
37,
37,
37,
80,
80,
8,
8
] | [
1,
1,
1
] | alex<agm003322042> | Rb7(HgO)2 | Cmmm | Hg-O-Rb | 11 | # generated using pymatgen
data_Rb7(HgO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70751167
_cell_length_b 7.70751167
_cell_length_c 8.10957559
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.06765014
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.048763 | null | null | 0.000011 | 4,701.429071 | 15.750933 |
[
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5.59445676026546,
5.079952999929734,
2.061911507168578,
0,
3.7183676965454286,
-1.073997225... | [
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0,
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7.928194224652337,
-0.44473382243373955,
0,
0,
8.45980299
] | [
37,
37,
37,
37,
80,
8
] | [
1,
1,
1
] | alex<agm003743486> | Rb4HgO | C2/m | Hg-O-Rb | 6 | # generated using pymatgen
data_Rb4HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24883320
_cell_length_b 8.22605203
_cell_length_c 8.45980299
_cell_angle_alpha 93.09915384
_cell_angle_beta 103.93304714
_cell_angle_gamma 103.91134259
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045968 | null | null | -0.000006 | 4,800.796869 | 9.104868 |
[
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2.887301850564533,
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4.87009066,
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37,
37,
37,
37,
37,
80,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003658313> | Rb5HgO4 | C2/m | Hg-O-Rb | 10 | # generated using pymatgen
data_Rb5HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29311043
_cell_length_b 7.70625413
_cell_length_c 9.74018132
_cell_angle_alpha 111.18537752
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.17351390
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.045083 | null | null | 0.003501 | 4,650.582591 | 14.941747 |
[
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3.540887479716945,
4.126061457604934,
1.7145589073342136,
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3.5776499397691... | [
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37,
37,
37,
37,
37,
37,
80,
8
] | [
1,
1,
1
] | alex<agm003762534> | Rb6HgO | C2/m | Hg-O-Rb | 8 | # generated using pymatgen
data_Rb6HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79772465
_cell_length_b 7.97828032
_cell_length_c 7.97828032
_cell_angle_alpha 109.99244931
_cell_angle_beta 97.96974457
_cell_angle_gamma 97.96974457
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026481 | null | null | 0 | 5,081.832754 | 11.819109 |
[
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0,
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2.17806013165603,
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2.075... | [
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0,
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37,
37,
37,
37,
80,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003596345> | Rb4HgO4 | I4/m | Hg-O-Rb | 9 | # generated using pymatgen
data_Rb4HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69896140
_cell_length_b 6.76701875
_cell_length_c 6.76701875
_cell_angle_alpha 79.78680405
_cell_angle_beta 65.09698063
_cell_angle_gamma 65.09698063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081922 | null | null | 0.000008 | 4,460.410171 | 27.554329 |
[
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5.883149949057706,
0.3305696634950273,
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37,
37,
37,
37,
37,
37,
37,
37,
80,
8,
8
] | [
1,
1,
1
] | alex<agm003522941> | Rb8HgO2 | C2/m | Hg-O-Rb | 11 | # generated using pymatgen
data_Rb8HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10842170
_cell_length_b 9.59944303
_cell_length_c 9.59944303
_cell_angle_alpha 79.15895179
_cell_angle_beta 86.11855156
_cell_angle_gamma 86.11855156
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.070462 | null | null | 0.000001 | 5,173.11077 | 9.722483 |
[
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... | [
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] | [
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37,
37,
37,
37,
37,
80,
8,
8
] | [
1,
1,
1
] | alex<agm003504748> | Rb6HgO2 | C2/m | Hg-O-Rb | 9 | # generated using pymatgen
data_Rb6HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75449177
_cell_length_b 7.70421675
_cell_length_c 10.41911872
_cell_angle_alpha 71.02739372
_cell_angle_beta 73.96940586
_cell_angle_gamma 68.07060335
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.030061 | null | null | -0 | 4,983.486889 | 10.903618 |
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] | [
48,
49,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003740491> | CdInBr4 | C2/m | Br-Cd-In | 6 | # generated using pymatgen
data_CdInBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13897118
_cell_length_b 7.27214718
_cell_length_c 7.98749293
_cell_angle_alpha 116.63452217
_cell_angle_beta 105.01611772
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.095727 | null | null | 0.002807 | 4,720.022493 | 4.457283 |
[
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... | [
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] | [
48,
48,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003350209> | Cd2In3Br7 | Cmmm | Br-Cd-In | 12 | # generated using pymatgen
data_Cd2In3Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52279543
_cell_length_b 5.61914190
_cell_length_c 13.84565103
_cell_angle_alpha 101.70781322
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.091217 | null | null | 0.00003 | 4,288.962116 | 11.408535 |
[
0,
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3.0246732674428105,
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0.8119830931948413,
0.9061113765537971,
2.4566675417850106,
2.6698621153566613,
2.0414391127019984e-... | [
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0,
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] | [
48,
49,
49,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm001084337> | Cd(InBr2)2 | I4/mmm | Br-Cd-In | 7 | # generated using pymatgen
data_Cd(InBr2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62383476
_cell_length_b 5.62383476
_cell_length_c 8.96015793
_cell_angle_alpha 108.28986651
_cell_angle_beta 108.28986651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.060455 | null | null | 0 | 4,248.018553 | 10.143823 |
[
0,
0,
5.439089,
0,
0,
0,
5.42651488929143e-16,
1.9264387195912627,
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5.42651488929143e-16,
1.9264387195912627,
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] | [
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2.889658079386894,
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0,
10.878178
] | [
12,
50,
50,
50
] | [
1,
1,
1
] | mp-1094725 | MgSn3 | P-6m2 | Mg-Sn | 4 | # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33668974
_cell_length_b 3.33668974
_cell_length_c 10.87817800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069795 | 0 | null | 0.000086 | 1,529.723869 | 44.151711 |
[
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1.28835325,
0.8953723010941168,
1.225549839792731,
1.28835325,
6.145507721068247,
0.8842477461879414,
3.8650597499999995,
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2.280... | [
3.1642771122536355,
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3.155555367567179e-16,
0,
0,
8.2491317
] | [
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | mp-1039255 | Mg2Cd | Cmcm | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22658400
_cell_length_b 5.15341300
_cell_length_c 8.24913170
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.27808929
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.034059 | 0 | null | 0 | 1,058.491128 | 39.610703 |
[
0.6078196601755723,
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2.2050902167884794,
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0.6216911245133528,
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1.9209887... | [
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5.51846747
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1041565 | TiO2 | Imma | O-Ti | 12 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51846747
_cell_length_b 5.51846747
_cell_length_c 5.51846747
_cell_angle_alpha 106.87358277
_cell_angle_beta 106.87444998
_cell_angle_gamma 114.80072077
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037448 | 1.8094 | 209.403619 | 0 | 1,159.277187 | 217.042725 |
[
0,
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5.0359296480749025,
5.5765674092585,
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1.85793791689648,
1.722229120773232,
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1.0531521624044475,
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6.657736953453889,
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] | [
48,
49,
49,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003446319> | Cd(InBr2)2 | C2/m | Br-Cd-In | 7 | # generated using pymatgen
data_Cd(InBr2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24368661
_cell_length_b 7.25124272
_cell_length_c 8.54998769
_cell_angle_alpha 70.64508538
_cell_angle_beta 75.63080079
_cell_angle_gamma 72.98524986
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.031904 | null | null | -0.000192 | 4,248.018553 | 11.621095 |
[
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3.955795,
5.677543,
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0,
0,
-1.69431... | [
3.998193,
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] | [
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50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-554244 | Pr2SnS5 | Pbam | Pr-S-Sn | 16 | # generated using pymatgen
data_Pr2SnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99819300
_cell_length_b 7.91159000
_cell_length_c 11.35508600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.000005 | 2,182.201614 | 55.06929 |
[
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3.4625187050260733,
4.542744068159194,
6.8221870765177695,
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4.577451446923... | [
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003571781> | Pr3SnS6 | Cmc2_1 | Pr-S-Sn | 20 | # generated using pymatgen
data_Pr3SnS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91423217
_cell_length_b 8.82580965
_cell_length_c 8.82580965
_cell_angle_alpha 102.09441959
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.043099 | null | null | 0 | 2,306.778692 | 55.416744 |
[
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2.362450185792261,
3.004276271109136,
1.832550488323914,
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0,
0,
7.68127605
] | [
59,
59,
50,
16
] | [
1,
1,
1
] | alex<agm001939638> | Pr2SnS | R-3m | Pr-S-Sn | 4 | # generated using pymatgen
data_Pr2SnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29314045
_cell_length_b 4.29314045
_cell_length_c 7.68127605
_cell_angle_alpha 73.77232589
_cell_angle_beta 73.77232589
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085074 | null | null | 0.000039 | 2,532.716129 | 57.882637 |
[
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6.592869871288056,
3.0419032452217114,
0.9847620424999995,
7.331615386243736,
-0.3257158867129127... | [
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2.4119713665388695e-16,
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10.397711025281472,
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12.23944827
] | [
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003578021> | Pr(SnS2)3 | P2_1/m | Pr-S-Sn | 20 | # generated using pymatgen
data_Pr(SnS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93904817
_cell_length_b 11.53136135
_cell_length_c 12.23944827
_cell_angle_alpha 115.61891807
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.065803 | null | null | 0 | 1,739.140742 | 39.962574 |
[
0,
0,
0,
3.3519274865550557,
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21,
73,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-550579 | ScTa(PbO3)2 | Fm-3m | O-Pb-Sc-Ta | 10 | # generated using pymatgen
data_ScTa(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80570871
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.019019 | 2.5824 | null | 0.000001 | 2,532.621407 | 139.440186 |
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8,
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8,
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8,
8
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1,
1,
1
] | alex<agm004935330> | ScTa(PbO3)2 | P2_1/c | O-Pb-Sc-Ta | 20 | # generated using pymatgen
data_ScTa(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78707268
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.001227 | null | null | -0 | 2,532.621407 | 116.648979 |
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3.426980615487... | [
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38,
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30,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-548691 | Sr2ZnReO6 | I4/m | O-Re-Sr-Zn | 10 | # generated using pymatgen
data_Sr2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64448200
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.043398 | 0 | null | 0.007748 | 2,510.227361 | 135.280853 |
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8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-559614 | Sr2ZnReO6 | P2_1/c | O-Re-Sr-Zn | 20 | # generated using pymatgen
data_Sr2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66384187
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_cell_length_c 8.00242350
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.040566 | 0 | null | 0.00759 | 2,510.227361 | 133.597183 |
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38,
38,
30,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002366418> | Sr2ZnReO6 | C2/m | O-Re-Sr-Zn | 10 | # generated using pymatgen
data_Sr2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64873314
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_chemical_formula_structural... | 0.041944 | null | null | 0.007759 | 2,510.227361 | 133.096237 |
[
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22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1101022 | TiO2 | I4/m | O-Ti | 12 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78200487
_cell_length_b 6.49001667
_cell_length_c 6.50860540
_cell_angle_alpha 85.14771477
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_chemical_formula_structural Ti... | 0.038766 | 1.9968 | null | -0.000002 | 1,159.277187 | 125.51889 |
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19,
11,
11,
29,
8,
8
] | [
1,
1,
1
] | mp-545359 | KNa2CuO2 | I4mm | Cu-K-Na-O | 6 | # generated using pymatgen
data_KNa2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42761720
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.00994 | 1.5144 | null | null | 2,302.125208 | 29.241327 |
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3.01949143... | [
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19,
19,
11,
11,
11,
11,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002169979> | KNa2CuO2 | Pnnm | Cu-K-Na-O | 12 | # generated using pymatgen
data_KNa2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97848375
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_cell_length_c 9.89430618
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000003 | 2,302.125208 | 32.402721 |
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19,
19,
19,
11,
11,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004756438> | K2NaCuO2 | Pnnm | Cu-K-Na-O | 12 | # generated using pymatgen
data_K2NaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88608130
_cell_length_b 5.80542388
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.083493 | null | null | 0 | 3,486.121732 | 30.460514 |
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56,
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73,
48,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002298766> | Ba2TaCdO6 | Fm-3m | Ba-Cd-O-Ta | 10 | # generated using pymatgen
data_Ba2TaCdO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02812440
_cell_length_b 6.02812440
_cell_length_c 6.02812440
_cell_angle_alpha 60.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.044139 | null | null | 0.006155 | 2,551.751271 | 124.419144 |
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24,
26,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004906681> | Cr2FeBiO8 | Cmmm | Bi-Cr-Fe-O | 12 | # generated using pymatgen
data_Cr2FeBiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69525678
_cell_length_b 4.69525678
_cell_length_c 6.21833154
_cell_angle_alpha 88.87690080
_cell_angle_beta 88.87690080
_cell_angle_gamma 89.31940606
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.079472 | null | null | 0.065502 | 3,668.2449 | 140.283325 |
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9,
9,
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9,
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9
] | [
1,
1,
1
] | mp-554245 | BaPb2IF5 | P4/nmm | Ba-F-I-Pb | 18 | # generated using pymatgen
data_BaPb2IF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12030811
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_cell_length_c 10.20970117
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.043415 | 2.8346 | null | null | 2,344.03636 | 32.455864 |
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] | [
56,
56,
83,
83,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-552806 | BaBiClO2 | Cmcm | Ba-Bi-Cl-O | 10 | # generated using pymatgen
data_BaBiClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78393000
_cell_length_b 5.99401600
_cell_length_c 7.33603537
_cell_angle_alpha 114.11267458
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.044478 | 3.1774 | null | 0.000003 | 3,961.031924 | 39.686943 |
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56,
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83,
17,
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8,
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] | [
1,
1,
1
] | alex<agm002169341> | BaBiClO2 | P2_1/m | Ba-Bi-Cl-O | 10 | # generated using pymatgen
data_BaBiClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42110700
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_cell_angle_alpha 105.76309486
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.068899 | null | null | 0.000022 | 3,961.031924 | 35.848934 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-504849 | Cs2Li2SiO4 | P-1 | Cs-Li-O-Si | 18 | # generated using pymatgen
data_Cs2Li2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59548729
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_cell_angle_alpha 84.18391690
_cell_angle_beta 77.08107250
_cell_angle_gamma 86.94319288
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 3.8424 | null | null | 4,608.296677 | 32.053886 |
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1.3433213871796743,
... | [
3.7269227468733055,
0,
-0.5652754412309547,
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5.761680673378359,
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0,
0,
5.88207658
] | [
25,
1,
1,
1,
1,
17,
17,
8,
8
] | [
1,
1,
1
] | mp-504548 | MnH4(ClO)2 | C2/m | Cl-H-Mn-O | 9 | # generated using pymatgen
data_MnH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76954765
_cell_length_b 5.88207658
_cell_length_c 5.88207658
_cell_angle_alpha 96.33088841
_cell_angle_beta 98.62451743
_cell_angle_gamma 98.62451743
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.060513 | 3.9217 | null | null | 1,401.69091 | 12.767842 |
[
2.2926939999999996,
3.7012762500000003,
1.8053748703960004,
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1.23375875,
0.9852106296040001,
2.292694,
1.23375875,
3.7757961296040006,
-2.266378056161309e-16,
3.7012762500000003,
4.595960370396001,
3.341294284004,
0.40099626892499995,
2.124405767098,
1.0486002840... | [
4.585388,
0,
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4.935035,
3.021837408215079e-16,
0,
0,
5.581171
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1439 | TiO2 | Pbcn | O-Ti | 12 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58538800
_cell_length_b 4.93503500
_cell_length_c 5.58117100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | 0.031543 | 2.5281 | 203.762883 | 0.000004 | 1,159.277187 | 204.468536 |
[
1.7716864699999997,
1.0228836603741174,
5.232548727426058,
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10.540053002426058,
0,
0,
3.428864413974506,
0,
0,
8.736368688974506,
1.7716864699999997,
1.0228836603741174,
1.5745597785001437,
-8.459319300602177e-16,
2.0457673207482356,
6.882... | [
3.54337294,
0,
1.003755861022164e-15,
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3.0686509811223526,
2.1696901645781728e-16,
0,
0,
10.61500855
] | [
25,
25,
1,
1,
17,
17,
8,
8
] | [
1,
1,
1
] | alex<agm002154124> | MnHClO | P6_3mc | Cl-H-Mn-O | 8 | # generated using pymatgen
data_MnHClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54337294
_cell_length_b 3.54337294
_cell_length_c 10.61500855
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028313 | null | null | 0.086643 | 1,504.530609 | 28.961548 |
[
1.7702478800197452,
0.20692235108644275,
2.162620099540558,
1.7178726466035977e-10,
1.8002852705400294,
3.491090523365178,
1.7702478801462067,
1.532205981452547,
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1.3895393075778595e-10,
1.4562017609884332,
2.574591737866787
] | [
3.54049576,
0,
2.1679283999393879e-16,
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2.868142236261194,
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0,
0,
5.71059771
] | [
25,
1,
17,
8
] | [
1,
1,
1
] | alex<agm005180339> | MnHClO | R3m | Cl-H-Mn-O | 4 | # generated using pymatgen
data_MnHClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54049576
_cell_length_b 3.54127509
_cell_length_c 5.71059771
_cell_angle_alpha 107.86812825
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99272039
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.029548 | null | null | 0.086224 | 1,504.530609 | 28.282454 |
[
0,
0,
0,
1.9686844999999997,
1.9686845,
2.4843568830940006,
1.9686844999999997,
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7.202680116906,
0,
0,
4.8435185,
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8.316088775612,
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1.9686845,
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1.9686845,
... | [
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3.937369,
2.4109431714560074e-16,
0,
0,
9.687037
] | [
67,
83,
83,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-551101 | HoBi2IO4 | P4/mmm | Bi-Ho-I-O | 8 | # generated using pymatgen
data_HoBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93736900
_cell_length_b 3.93736900
_cell_length_c 9.68703700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.3911 | null | -0 | 4,730.190308 | 52.818096 |
[
2.5363319304919236,
2.5187413507887824,
1.7432552649312696,
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5.540885556399805,
3.691497585084796,
1.3555081613888587,
3.0846432356123313e-16,
4.14336026227... | [
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5.037482701577565,
3.0846432356123313e-16,
0,
0,
6.94407178
] | [
67,
67,
83,
53,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004904694> | Ho2BiIO8 | Cmmm | Bi-Ho-I-O | 12 | # generated using pymatgen
data_Ho2BiIO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03760470
_cell_length_b 5.03760470
_cell_length_c 6.94407178
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.39875264
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012513 | null | null | -0.000061 | 3,716.061685 | 94.471756 |
[
4.419673369921012,
4.85394838771744,
1.950642923518795,
3.0445787365445773,
2.8255471139274277,
9.926669588518795,
0.42784543154457744,
2.8255471139274277,
14.001410406481206,
1.802940064921011,
4.85394838771744,
6.025383741481206,
0.5498447537227941,
6.04688697856458,
0.6143263353809644... | [
5.23346661,
0,
3.2045740661905246e-16,
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7.679495501644868,
4.708269527931163e-16,
0,
0,
15.95205333
] | [
34,
34,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-540943 | SeBr | P2_1/c | Br-Se | 16 | # generated using pymatgen
data_SeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23346661
_cell_length_b 7.68918766
_cell_length_c 15.95205333
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.87708889
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0 | 1.7553 | null | null | 4,414.855474 | 1.883283 |
[
1.504763717432781,
3.453612827355437,
14.568224322740095,
2.8645567336148106,
2.446644666983374,
0.7544572772599032,
1.2861274213159022,
0.3151600383055289,
6.906883522740095,
-0.07366559486612728,
1.3221281986775928,
8.415798077259902,
4.15109640786773,
0.1957444645777041,
12.8303771066... | [
4.456750619999999,
0,
2.7289726906904903e-16,
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4.26296925735569,
2.7289726906904913e-16,
0,
0,
15.3226816
] | [
34,
34,
34,
34,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-570589 | SeBr | Aea2 | Br-Se | 8 | # generated using pymatgen
data_SeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45675062
_cell_length_b 4.45675062
_cell_length_c 15.32268160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.95784929
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009373 | 1.5238 | null | null | 4,414.855474 | 1.96695 |
[
2.1943664460294965,
4.541769880691952,
7.9144518095978205,
3.994392456787413,
2.7696984330944647,
8.523990728012032,
1.5961926353319076,
5.1979871941196025,
1.5504759192953568,
3.396218646089824,
3.425915746522115,
2.1600148377095696,
1.4990418945293138,
1.4563831379467886,
2.01585308158... | [
3.6936649722206556,
0,
0.7658392357758453,
1.896920119898665,
7.967685627214068,
0.05214085153154387,
0,
0,
9.25648656
] | [
34,
34,
34,
34,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002239684> | SeBr | C2/m | Br-Se | 8 | # generated using pymatgen
data_SeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77222357
_cell_length_b 8.19054570
_cell_length_c 9.25648656
_cell_angle_alpha 89.63525374
_cell_angle_beta 78.28634644
_cell_angle_gamma 76.81664636
_symmetry_Int_Tables_number 1
_chemical_formula_structural Se... | 0.006133 | null | null | -0 | 4,414.855474 | 4.546308 |
[
0.8967015535094173,
2.9508583351636424,
9.623456658514307,
4.783235728509418,
1.1949839948363576,
0.8327136114856927,
6.876366796490582,
7.096700665163642,
6.060798746485693,
2.989832621490582,
5.340826324836358,
4.395371523514308,
3.367382210852607,
8.252268727382297,
10.058004429641832... | [
7.77306835,
0,
4.759631637190549e-16,
-5.077192539204105e-16,
8.29168466,
5.077192539204105e-16,
0,
0,
10.45617027
] | [
34,
34,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004455828> | SeBr | P2_12_12_1 | Br-Se | 16 | # generated using pymatgen
data_SeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77306835
_cell_length_b 8.29168466
_cell_length_c 10.45617027
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.009147 | null | null | 0 | 4,414.855474 | 1.734756 |
[
1.8403168076357823,
2.9441380562247477,
5.378251108447255,
-3.5504239305011414e-10,
1.3621496807579114,
4.9870240475110705,
1.8403168078383318,
2.1670404497262137,
0.6736312182882926,
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0.43354876143157145,
0.007999995466138637,
-1.9420752046161432e-8,
3.904046348529... | [
3.68063358,
0,
2.2537380662906315e-16,
-1.8403167917673684,
6.78065585311344,
-0.2636622025966189,
0,
0,
8.6592593
] | [
34,
34,
34,
35,
35,
35
] | [
1,
1,
1
] | alex<agm005422589> | SeBr | Cm | Br-Se | 6 | # generated using pymatgen
data_SeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68063358
_cell_length_b 7.03090161
_cell_length_c 8.65925930
_cell_angle_alpha 92.14912329
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.17374306
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.09669 | null | null | -0.000214 | 4,414.855474 | 3.351355 |
[
1.8450743936167724,
5.837194394388045,
-0.13598432645087621,
1.8626356989367786e-8,
6.1741645420988105,
4.380177359963297,
1.8450743565642873,
0.5284677712454919,
1.1121002394977362,
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0.8654379189562574,
5.62826192591191,
1.8450743566161574,
2.352091417846555,
4.28... | [
3.69014875,
0,
2.2595644275325534e-16,
-1.8450743748093554,
6.702632313344302,
-2.345331230538967,
0,
0,
7.83760883
] | [
34,
34,
34,
34,
35,
35
] | [
1,
1,
1
] | alex<agm003203530> | Se2Br | C2/m | Br-Se | 6 | # generated using pymatgen
data_Se2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69014875
_cell_length_b 7.33690384
_cell_length_c 7.83760883
_cell_angle_alpha 108.64250077
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.56502593
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009826 | null | null | 0.000008 | 3,579.89774 | 4.656017 |
[
2.136577092133101,
1.343901177236424,
4.434541733115317,
1.1913880682484783,
3.373165937370059,
1.6153889813624245,
3.19063445844021,
3.91648505759903,
6.721394428326432,
2.2454454345555868,
5.945749817732665,
3.902241676573541,
3.4749264229639785,
5.142669014157157,
5.331379408093288,
... | [
2.9213483492177126,
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0.5974869666394852,
1.460674177470976,
7.28965099496909,
0.2987434842476216,
0,
0,
7.440552958801749
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1400963 | TiO2 | I4/m | O-Ti | 12 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98182274
_cell_length_b 7.44055296
_cell_length_c 7.44055296
_cell_angle_alpha 87.69891523
_cell_angle_beta 78.44102803
_cell_angle_gamma 78.44102803
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | 0.060571 | 2.5028 | null | null | 1,159.277187 | 72.995667 |
[
1.2668806195229998,
2.040172143566,
0.7959607574880002,
2.0401721435659996,
4.556492380477,
8.577988242512,
3.783200856434,
1.266880619523,
8.577988242512,
4.556492380477,
3.783200856434,
0.7959607574880005,
2.040172143566,
1.266880619523,
3.8910137425120004,
3.7832008564339996,
4.55... | [
5.823373,
0,
3.56578755234556e-16,
-3.56578755234556e-16,
5.823373,
3.56578755234556e-16,
0,
0,
9.373949
] | [
32,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
76,
76,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | mp-510032 | Ge3Os2 | P-4c2 | Ge-Os | 20 | # generated using pymatgen
data_Ge3Os2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82337300
_cell_length_b 5.82337300
_cell_length_c 9.37394900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012177 | 0.8456 | null | -0.000062 | 6,477.880277 | 164.867538 |
[
0,
0,
0,
2.612750658537083,
0.9037949707223494,
1.464602622054499,
0.5400955552794402,
2.711384912167048,
1.464602621300497,
1.9890644665263546,
2.28074106933738,
-0.22667667720224546,
1.1637817472901688,
1.3344388135520173,
3.155881920557242
] | [
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3.6151798828893975,
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0,
0,
5.620516719245999
] | [
70,
27,
27,
14,
14
] | [
1,
1,
1
] | mp-5326 | Yb(CoSi)2 | I4/mmm | Co-Si-Yb | 5 | # generated using pymatgen
data_Yb(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88928800
_cell_length_b 3.88928800
_cell_length_c 5.62051672
_cell_angle_alpha 110.24225620
_cell_angle_beta 110.24225620
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | 0.000044 | 2,624.297287 | 129.143646 |
[
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0,
2.378514155613623,
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7.1516881543863775,
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3.5354734730938673,
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5.994728836906133,
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2.410984723721903e-16,
0,
0,
0,
1.9687184299999998,
1.96871843,
... | [
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3.93743686,
2.410984723721903e-16,
0,
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9.53020231
] | [
70,
70,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002315801> | Yb(CoSi)2 | P4/nmm | Co-Si-Yb | 10 | # generated using pymatgen
data_Yb(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93743686
_cell_length_b 3.93743686
_cell_length_c 9.53020231
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.069306 | null | null | 0.000472 | 2,624.297287 | 127.472511 |
[
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3.35474877771794,
2.5628455100000003,
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4.40255476228206,
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7.233400547717942,
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2.959319090179847,
0.5239029922820593,
1.3092091516478752,
0.755872256129422,
1.939325... | [
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27,
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27,
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14
] | [
1,
1,
1
] | alex<agm002187255> | Yb2Co3Si | P6_3/mmc | Co-Si-Yb | 12 | # generated using pymatgen
data_Yb2Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12569102
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_chemical_formula_structural... | 0.066406 | null | null | 0.021305 | 2,864.596002 | 122.212799 |
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27,
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] | [
1,
1,
1
] | alex<agm002317064> | Yb2Co3Si | R-3m | Co-Si-Yb | 6 | # generated using pymatgen
data_Yb2Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86149154
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_chemical_formula_structural ... | 0.033952 | null | null | 0.015002 | 2,864.596002 | 117.893288 |
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14,
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1,
1,
1
] | alex<agm002241143> | Yb3(CoSi)4 | I-43m | Co-Si-Yb | 11 | # generated using pymatgen
data_Yb3(CoSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15264646
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70,
70,
27,
27,
27,
27,
14,
14
] | [
1,
1,
1
] | alex<agm002241538> | YbCo2Si | P6_3/mmc | Co-Si-Yb | 8 | # generated using pymatgen
data_YbCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00047690
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068256 | null | null | 0.021287 | 2,767.307824 | 111.216446 |
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27,
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] | [
1,
1,
1
] | alex<agm002241539> | Yb2Co2Si | C2/c | Co-Si-Yb | 10 | # generated using pymatgen
data_Yb2Co2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31931277
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_chemical_formula_structural ... | 0.037702 | null | null | 0.003151 | 2,884.310513 | 75.497597 |
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] | [
1,
1,
1
] | alex<agm002186028> | Yb2CoSi2 | C2/m | Co-Si-Yb | 10 | # generated using pymatgen
data_Yb2CoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16969821
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_chemical_formula_structural ... | 0.07102 | null | null | -0.000059 | 2,793.110953 | 68.364906 |
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27,
27,
14,
14,
14,
14,
14,
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] | [
1,
1,
1
] | alex<agm002240861> | YbCoSi3 | Cmmm | Co-Si-Yb | 10 | # generated using pymatgen
data_YbCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86065574
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.037872 | null | null | 0.000261 | 2,465.929477 | 98.725746 |
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22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-2420244 | TiO2 | Pnma | O-Ti | 12 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77299303
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_symmetry_Int_Tables_number 1
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21,
21,
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41,
8
] | [
1,
1,
1
] | alex<agm002559899> | Sc3NbO | Pm-3m | Nb-O-Sc | 5 | # generated using pymatgen
data_Sc3NbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44188900
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096802 | null | null | 0.00481 | 5,876.276798 | 116.03653 |
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3.50753679120299... | [
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8,
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8,
8,
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8
] | [
1,
1,
1
] | alex<agm002175665> | Sc2Nb2O7 | C2/m | Nb-O-Sc | 11 | # generated using pymatgen
data_Sc2Nb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53815246
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.092707 | null | null | 0.000014 | 5,405.321676 | 163.153427 |
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31,
31,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003451797> | Li(GaTe2)2 | P-42m | Ga-Li-Te | 7 | # generated using pymatgen
data_Li(GaTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76297880
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.076668 | null | null | -0.000039 | 4,255.656096 | 22.596981 |
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6.88432528842... | [
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20,
20,
78,
78,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-4784 | CaPtO3 | Cmcm | Ca-O-Pt | 10 | # generated using pymatgen
data_CaPtO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19010200
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010547 | 1.2953 | 146.188372 | -0.000001 | 6,566.531949 | 142.995865 |
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8,
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8,
8
] | [
1,
1,
1
] | alex<agm002170987> | CaPtO3 | P6_322 | Ca-O-Pt | 10 | # generated using pymatgen
data_CaPtO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43129795
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.050095 | null | null | -0.000009 | 6,566.531949 | 107.715813 |
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8,
8,
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8,
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8
] | [
1,
1,
1
] | alex<agm003570780> | Ca3PtO6 | R-3 | Ca-O-Pt | 20 | # generated using pymatgen
data_Ca3PtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60082632
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.013898 | 4,871.245937 | 89.790421 |
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] | [
1,
1,
1
] | mp-505130 | CsReO4 | I4_1/amd | Cs-O-Re | 12 | # generated using pymatgen
data_CsReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06440000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008537 | 4.158 | null | 0.000001 | 3,768.929069 | 9.490246 |
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] | [
1,
1,
1
] | alex<agm002301214> | CsReO4 | I4_1/a | Cs-O-Re | 12 | # generated using pymatgen
data_CsReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20266932
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 3,768.929069 | 8.514301 |
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7.890643606934678,
3.888618859048126,
8.163142363282153,
4.246400744791282,
2.9111187480409413,
9.388355792256228,
3.6273228756851443,
0.9231675146951227,
5.954016486563423,
... | [
6.6796692949673995,
0,
1.134413734405923,
1.8131321946151657,
5.822237496081883,
3.483094975173238,
0,
0,
7.079601437466646
] | [
55,
55,
55,
55,
55,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002229873> | Cs5ReO6 | C2/m | Cs-O-Re | 12 | # generated using pymatgen
data_Cs5ReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77531375
_cell_length_b 7.02266676
_cell_length_c 7.07960144
_cell_angle_alpha 60.26567498
_cell_angle_beta 80.36137579
_cell_angle_gamma 70.27039764
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000036 | 4,911.264688 | 29.942633 |
[
2.2375547440637544,
0.5455053024161927,
1.8414164607770975,
3.3863287345633157,
1.6102954471810353,
6.926907364901584,
0.8918027545134535,
6.49016348158819,
3.947908687476727,
-0.2569712359861073,
5.4253733368233465,
-1.1375822166477598,
1.7331542900180699,
0,
-0.3915064718338414,
0.45... | [
3.4663085800361397,
0,
-0.7830129436676829,
-0.33695108145893155,
7.035668784004382,
-1.4916438280607116,
0,
0,
8.063981919982218
] | [
40,
40,
40,
40,
6,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003656820> | Zr4CS5 | C2/m | C-S-Zr | 10 | # generated using pymatgen
data_Zr4CS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55364664
_cell_length_b 7.19994254
_cell_length_c 8.06398192
_cell_angle_alpha 101.95681648
_cell_angle_beta 102.72904399
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.058165 | null | null | 0 | 2,075.566185 | 80.182014 |
[
1.4846014999999997,
2.326636,
2.3266360000000006,
0,
0,
0,
1.4846015,
0.9093424142400001,
3.74392958576,
1.4846014999999997,
3.74392958576,
0.9093424142400004,
-8.678420266265296e-17,
1.4172935857600002,
1.4172935857600002,
-1.9814653035544722e-16,
3.2359784142400003,
3.23597841424... | [
2.969203,
0,
1.8181124749843592e-16,
-2.8493073301810017e-16,
4.653272,
2.8493073301810017e-16,
0,
0,
4.653272
] | [
22,
22,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-2657 | TiO2 | P4_2/mnm | O-Ti | 6 | # generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96920300
_cell_length_b 4.65327200
_cell_length_c 4.65327200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | 0.037221 | 1.781 | 209.103532 | -0 | 1,159.277187 | 216.951126 |
[
-2.588358299593058e-8,
1.6642441033713748,
5.728572524640766,
2.5302101191764927e-8,
1.5526413358412108,
1.6166740403357625,
2.55827554,
0,
1.5664919756989832e-16,
2.5582755137165387,
3.876459456620697,
3.86843577958581,
2.5582755649022233,
3.764856689090533,
-0.24346270471919357,
0,
... | [
5.11655108,
0,
3.1329839513979663e-16,
-2.55827554098136,
5.429100792461908,
-1.8297951900784286,
0,
0,
7.31490501
] | [
40,
40,
40,
40,
40,
6,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003673366> | Zr5CS5 | C2/m | C-S-Zr | 11 | # generated using pymatgen
data_Zr5CS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11655108
_cell_length_b 6.27439715
_cell_length_c 7.31490501
_cell_angle_alpha 106.95549775
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.06247242
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.067516 | null | null | -0.000014 | 2,151.690803 | 116.952271 |
[
2.695569247390502,
1.3429365390003467,
3.400496095034671,
-0.15752154994577386,
4.142181522208156,
-0.5717847072936154,
0.7040524063800692,
3.7365372403055863,
2.555627746351852,
1.8339952910646589,
1.7485808209029159,
0.2730836413892049,
1.269023848722364,
2.742559030604251,
4.606407888... | [
3.26939477708477,
0,
-0.9006887887591583,
-0.7313470796400421,
5.485118061208502,
-2.6547042133225833,
0,
0,
6.384104389822798
] | [
40,
40,
40,
40,
6,
16
] | [
1,
1,
1
] | alex<agm003750556> | Zr4CS | C2/m | C-S-Zr | 6 | # generated using pymatgen
data_Zr4CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39119190
_cell_length_b 6.13749486
_cell_length_c 6.38410439
_cell_angle_alpha 115.62878235
_cell_angle_beta 105.40240150
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08272 | null | null | 0.000027 | 2,412.880769 | 117.607628 |
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