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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53
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1,
1,
1
] | alex<agm002271685> | Ho2Fe2I | P6_3/mmc | Fe-Ho-I | 10 | # generated using pymatgen
data_Ho2Fe2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94763176
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_chemical_formula_structural... | 0 | null | null | 0.015378 | 3,145.499809 | 52.013371 |
[
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53
] | [
1,
1,
1
] | alex<agm002212227> | HoFeI | P-3m1 | Fe-Ho-I | 6 | # generated using pymatgen
data_HoFeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94492100
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_chemical_formula_structural ... | 0.005463 | null | null | 0.012902 | 3,447.449298 | 32.452168 |
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56,
14,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-5588 | BaSiF6 | R-3m | Ba-F-Si | 8 | # generated using pymatgen
data_BaSiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85069421
_cell_length_b 4.85069421
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_chemical_formula_structural ... | 0 | 7.4159 | null | -0 | 1,842.941478 | 40.622234 |
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6.1... | [
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14,
9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210690> | BaSiF6 | Fm-3m | Ba-F-Si | 8 | # generated using pymatgen
data_BaSiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11914922
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_chemical_formula_structural ... | 0.029164 | null | null | 0 | 1,842.941478 | 21.750366 |
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2.... | [
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5.6529684
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56,
14,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003763670> | BaSiF6 | R-3m | Ba-F-Si | 8 | # generated using pymatgen
data_BaSiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22155086
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037682 | null | null | 0.000002 | 1,842.941478 | 40.055988 |
[
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4.24454774009... | [
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] | [
56,
56,
14,
14,
9,
9
] | [
1,
1,
1
] | alex<agm003599985> | BaSiF | R-3m | Ba-F-Si | 6 | # generated using pymatgen
data_BaSiF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22299481
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_chemical_formula_structural B... | 0.062784 | null | null | 0 | 2,019.594277 | 48.702579 |
[
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0,
7.2547543
] | [
9,
9,
9,
9
] | [
1,
1,
1
] | mp-561367 | F2 | C2/m | F | 4 | # generated using pymatgen
data_F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20314634
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_symmetry_Int_Tables_number 1
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_... | 0.009354 | 2.4556 | 5.30129 | -0.000018 | 1,500 | 8.268405 |
[
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... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1042873 | Sn(GeO3)2 | C2/c | Ge-O-Sn | 18 | # generated using pymatgen
data_Sn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65510757
_cell_length_b 6.85867162
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_cell_angle_alpha 83.96344693
_cell_angle_beta 76.89802676
_cell_angle_gamma 76.89802676
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.042202 | 2.0843 | null | 0.000001 | 1,427.737826 | 67.988808 |
[
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1.0040154000617252,
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0,
6.88793804
] | [
9,
9,
9,
9
] | [
1,
1,
1
] | mp-561203 | F2 | C2/c | F | 4 | # generated using pymatgen
data_F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55698303
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_cell_angle_beta 84.22036383
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_symmetry_Int_Tables_number 1
_chemical_formula_structural F2
_... | 0 | 2.6938 | 4.517991 | -0.000001 | 1,500 | 5.203133 |
[
1.9422841305632688,
3.2869218055712532,
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1.4859516553911774,
2.575710419562,
0.18614845726640783,
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] | [
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3.601940300360151,
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0,
0,
6.375726
] | [
9,
9,
9,
9
] | [
1,
1,
1
] | mp-760482 | F2 | Cmce | F | 4 | # generated using pymatgen
data_F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11199286
_cell_length_b 4.11199286
_cell_length_c 6.37572600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.84123218
_symmetry_Int_Tables_number 1
_chemical_formula_structural F2
... | 0.003466 | 3.0949 | 2.305929 | -0.000024 | 1,500 | 2.36749 |
[
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0.9925955751067099,
1.2481205739778027,
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1.6092195046537467,
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] | [
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2.6018150797604567,
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0,
3.91154196
] | [
9,
9
] | [
1,
1,
1
] | alex<agm002064066> | F2 | C2/m | F | 2 | # generated using pymatgen
data_F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17230237
_cell_length_b 3.17235053
_cell_length_c 3.91154196
_cell_angle_alpha 67.59553655
_cell_angle_beta 77.82495923
_cell_angle_gamma 60.16582881
_symmetry_Int_Tables_number 1
_chemical_formula_structural F2
_... | 0.013299 | null | null | -0 | 1,500 | 5.780643 |
[
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0.60122... | [
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0,
6.22522125
] | [
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004445120> | F2 | I-43m | F | 8 | # generated using pymatgen
data_F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22522125
_cell_length_b 6.22522125
_cell_length_c 6.22522125
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | 0.016389 | null | null | 0 | 1,500 | 2.852819 |
[
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2.222541620377127,
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4.625403935713768... | [
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0,
0,
6.79177218
] | [
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004445127> | F2 | Pbca | F | 16 | # generated using pymatgen
data_F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05121566
_cell_length_b 6.26559642
_cell_length_c 6.79177218
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F2
_... | 0.010418 | null | null | 0 | 1,500 | 5.108903 |
[
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0,
5.10461685
] | [
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002064077> | F2 | P2_1/c | F | 4 | # generated using pymatgen
data_F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28309276
_cell_length_b 3.80792966
_cell_length_c 5.10461685
_cell_angle_alpha 89.87276104
_cell_angle_beta 87.63131925
_cell_angle_gamma 89.23986969
_symmetry_Int_Tables_number 1
_chemical_formula_structural F2
_... | 0.011442 | null | null | 0 | 1,500 | 5.002872 |
[
1.6259088150000003,
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1.8774377840360708,
6.141403014854367,
1.6259088150000003,
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] | [
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2.816156676054106,
1.991164025995216e-16,
0,
0,
7.2372254
] | [
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004445131> | F2 | P6_3/mmc | F | 4 | # generated using pymatgen
data_F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25181763
_cell_length_b 3.25181763
_cell_length_c 7.23722540
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F2
... | 0.008136 | null | null | -0 | 1,500 | 6.067618 |
[
1.0120983540552753,
2.5168834309215242,
2.0194933080281383,
0.25682406587313167,
0.19604397468966664,
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] | [
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2.712927405611191,
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0,
0,
4.003252259167041
] | [
9,
9
] | [
1,
1,
1
] | alex<agm002064065> | F2 | C2/m | F | 2 | # generated using pymatgen
data_F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20652494
_cell_length_b 3.20652494
_cell_length_c 4.00325226
_cell_angle_alpha 92.56883878
_cell_angle_beta 112.03968705
_cell_angle_gamma 118.39561724
_symmetry_Int_Tables_number 1
_chemical_formula_structural F2... | 0.009908 | null | null | 0.000024 | 1,500 | 7.386669 |
[
1.6071569997703956,
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0.4052163761150271,
6.493681693325668,
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4.786807651765619,
... | [
3.214314,
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8.05094014
] | [
21,
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21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-558748 | Sc2O3 | C2/m | O-Sc | 15 | # generated using pymatgen
data_Sc2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21431400
_cell_length_b 6.88689775
_cell_length_c 8.05094014
_cell_angle_alpha 100.36216290
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.49523139
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073786 | 3.4639 | null | 0.000002 | 3,107.840138 | 164.782043 |
[
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0,
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3.1211810280142434,
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21,
21,
21,
21,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-754455 | Sc2O3 | R-3 | O-Sc | 10 | # generated using pymatgen
data_Sc2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43133977
_cell_length_b 5.43133977
_cell_length_c 5.85807769
_cell_angle_alpha 62.38183542
_cell_angle_beta 62.38183542
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.08632 | 4.053 | 140.611031 | -0 | 3,107.840138 | 139.207901 |
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3.93092099380... | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
28
] | [
1,
1,
1
] | mp-1028203 | CaMg14Ni | Amm2 | Ca-Mg-Ni | 16 | # generated using pymatgen
data_CaMg14Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27218999
_cell_length_b 6.44839500
_cell_length_c 10.18932876
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.10012567
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.093378 | 0 | null | 0 | 724.970584 | 39.075218 |
[
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2.8513884787564483,
3.6378167707792355,
3.030734292648628,
1.1064038040036381,
3.44789112843... | [
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5.71036914
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21,
21,
21,
21,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-755313 | Sc2O3 | R-3c | O-Sc | 10 | # generated using pymatgen
data_Sc2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37073583
_cell_length_b 5.37073583
_cell_length_c 5.71036914
_cell_angle_alpha 61.94871444
_cell_angle_beta 61.94871444
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.038732 | 4.1276 | 174.288775 | 0.000003 | 3,107.840138 | 179.647217 |
[
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3.182595606089388,
1.8374724298974285,
2.60835206,
3.182595606089388,
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2.60835206,
1.7094740624056277,
0.9869653101025725,
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4.892069668495016,
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0,
0,
5.64887548
] | [
21,
21,
21,
21,
21,
21,
8,
8
] | [
1,
1,
1
] | alex<agm002176891> | Sc3O | P6_322 | O-Sc | 8 | # generated using pymatgen
data_Sc3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21670412
_cell_length_b 5.64887548
_cell_length_c 5.64887548
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.033186 | null | null | 0.00008 | 4,075.801585 | 89.861526 |
[
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6.805980619675725,
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1.8781061892076583,
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5.896223639052717,
4.981117249866916,
1.1678679205913478,
4.541684176535146,
2.3461510065895808,
2.793365493157735,
3.74667317967572... | [
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4.671471682365393,
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0,
6.11861488
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21,
21,
21,
21,
21,
21,
8,
8
] | [
1,
1,
1
] | alex<agm002176890> | Sc3O | R-3c | O-Sc | 8 | # generated using pymatgen
data_Sc3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65637186
_cell_length_b 5.65637186
_cell_length_c 6.11861488
_cell_angle_alpha 62.46912705
_cell_angle_beta 62.46912705
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | 0.022838 | null | null | 0.000674 | 4,075.801585 | 94.624535 |
[
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3.594735256283082,
4.475254031473516,
1.9420121119790905,
7.521331832540277,
1.7475461909804149,
3.434525440641838,
6.649960656283081,... | [
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2.5028081444116794,
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6.1104508
] | [
21,
21,
21,
21,
21,
21,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170435> | Sc3O2 | R-3c | O-Sc | 10 | # generated using pymatgen
data_Sc3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53051282
_cell_length_b 5.53051282
_cell_length_c 6.11045080
_cell_angle_alpha 63.09288808
_cell_angle_beta 63.09288808
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.06679 | null | null | 0.000808 | 3,732.94866 | 124.08757 |
[
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3.6953999390209993,
1.5116496953065577,
3.791170825477668,
-1.8703453... | [
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5.43472445
] | [
21,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003292721> | Sc5O6 | C2/m | O-Sc | 11 | # generated using pymatgen
data_Sc5O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40422515
_cell_length_b 5.43472445
_cell_length_c 5.43472445
_cell_angle_alpha 119.95290410
_cell_angle_beta 99.54539597
_cell_angle_gamma 99.54539597
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05956 | null | null | 0.000002 | 3,302.947702 | 167.537033 |
[
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3.795396410395233,
0.8978574475591262,
3.9199940026753275,
0.8241124166475456,
1.3463065... | [
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5.9425679874953765,
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] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003288196> | Sc5O2 | C2/c | O-Sc | 14 | # generated using pymatgen
data_Sc5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56859666
_cell_length_b 6.14235321
_cell_length_c 7.66781634
_cell_angle_alpha 103.63308097
_cell_angle_beta 111.29161612
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039989 | null | null | -0.000006 | 4,001.534319 | 98.015335 |
[
1.3083238124999996,
8.066872991557261,
3.325226227500255,
3.9249714375,
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3.9249714374999995,
4.21735098344274,
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3.9249714374999995,
5.251322223006313,
4.0997800354054945,
... | [
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8.18948265,
5.014611856997642e-16,
0,
0,
9.85131723
] | [
56,
56,
56,
56,
56,
56,
56,
56,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002308821> | Ba2Rh | Pnma | Ba-Rh | 12 | # generated using pymatgen
data_Ba2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23329525
_cell_length_b 8.18948265
_cell_length_c 9.85131723
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | 0.060751 | null | null | 0.000001 | 3,853.560035 | 30.631338 |
[
2.154519458219944,
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1.9317962060269185,
2.1153871838794523e-8,
5.391884902858948,
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] | [
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0,
0,
7.63734802
] | [
56,
56,
56,
56,
45,
45
] | [
1,
1,
1
] | alex<agm003196241> | Ba2Rh | C2/m | Ba-Rh | 6 | # generated using pymatgen
data_Ba2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30903896
_cell_length_b 7.26991750
_cell_length_c 7.63734802
_cell_angle_alpha 91.98272360
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.23916239
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07522 | null | null | 0.001474 | 3,853.560035 | 20.627741 |
[
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0,
0
] | [
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2.7844900204161497e-16,
0,
0,
7.43687931
] | [
56,
56,
45
] | [
1,
1,
1
] | alex<agm003161338> | Ba2Rh | P-3m1 | Ba-Rh | 3 | # generated using pymatgen
data_Ba2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54741730
_cell_length_b 4.54741730
_cell_length_c 7.43687931
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035727 | null | null | 0 | 3,853.560035 | 16.510576 |
[
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5.711486003744715,
1.3995976477794407,
1.58318566,
6.0920214482981665,
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4.74955698... | [
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0,
0,
10.02774284
] | [
56,
56,
56,
56,
45,
45
] | [
1,
1,
1
] | alex<agm003196242> | Ba2Rh | Cmcm | Ba-Rh | 6 | # generated using pymatgen
data_Ba2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49061472
_cell_length_b 6.33274264
_cell_length_c 10.02774284
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.93876392
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082293 | null | null | -0.000001 | 3,853.560035 | 16.925011 |
[
1.6157039987754271,
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3.7609556749744817,
4.043283988558509,
1.6157039994556344,
2.481805829360277,
6.376606980472103,
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4.332083710986987,
1.041... | [
3.231408,
0,
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5.599843474973097,
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0,
0,
7.35823559
] | [
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | mp-1094911 | Mg2Cd | Cm | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23140800
_cell_length_b 5.96527717
_cell_length_c 7.35823559
_cell_angle_alpha 102.30344226
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.71493966
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.052975 | 0 | null | 0.000006 | 1,058.491128 | 39.511913 |
[
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3.4603052427379732,
2.9063682750765256,
1.7246371383447117,
10.378896108768933,
4.229658878354461,
2.509876964558963,
3.897849573... | [
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0,
12.30667083
] | [
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | mp-1227816 | Ca3Mg2Ni13 | R-3m | Ca-Mg-Ni | 18 | # generated using pymatgen
data_Ca3Mg2Ni13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92392757
_cell_length_b 4.92392757
_cell_length_c 12.30667083
_cell_angle_alpha 78.46004921
_cell_angle_beta 78.46004921
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.007671 | 0 | null | -0.009624 | 1,447.835411 | 114.230652 |
[
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2.17836694321879,
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2.184109161419367e-8,
6.410952181079227,
3.1455007725405264,
2.178366965031759,
3.545712287115805,
-0.06325324563990012,
2.178366986832091,
5.406088269538363,
5.57883996... | [
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0,
2.667730131055584e-16,
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6.685588745751177,
-3.508729616860729,
0,
0,
8.61862106
] | [
56,
56,
56,
56,
45,
45
] | [
1,
1,
1
] | alex<agm003203486> | Ba2Rh | C2/m | Ba-Rh | 6 | # generated using pymatgen
data_Ba2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35673393
_cell_length_b 7.85834353
_cell_length_c 8.61862106
_cell_angle_alpha 116.51917910
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.09342186
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.022906 | null | null | 0.000162 | 3,853.560035 | 22.031601 |
[
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1.3145046109721223,
6.458387309027878,
6.458387309027878,
1.3145046109721223,
5.20095057097212... | [
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4.759523604973162e-16,
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7.77289192
] | [
56,
56,
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56,
56,
56,
56,
56,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003209445> | Ba2Rh | Pa-3 | Ba-Rh | 12 | # generated using pymatgen
data_Ba2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77289192
_cell_length_b 7.77289192
_cell_length_c 7.77289192
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | 0.056073 | null | null | -0.00007 | 3,853.560035 | 22.200039 |
[
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0,
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56,
56,
56,
56,
45,
45
] | [
1,
1,
1
] | alex<agm003203487> | Ba2Rh | Pnnm | Ba-Rh | 6 | # generated using pymatgen
data_Ba2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69010891
_cell_length_b 7.29844016
_cell_length_c 7.40085769
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | 0.045708 | null | null | 0.000008 | 3,853.560035 | 19.282869 |
[
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... | [
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0,
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56,
56,
56,
56,
56,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003266865> | Ba2Rh | P-62m | Ba-Rh | 9 | # generated using pymatgen
data_Ba2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09780165
_cell_length_b 8.41457694
_cell_length_c 8.41457694
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07132 | null | null | 0.000137 | 3,853.560035 | 31.222639 |
[
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2.1230... | [
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56,
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56,
56,
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45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003218110> | Ba5Rh3 | P6_3/mcm | Ba-Rh | 16 | # generated using pymatgen
data_Ba5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38821010
_cell_length_b 9.20117480
_cell_length_c 9.20117480
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069457 | null | null | 0.000007 | 4,067.902143 | 38.206268 |
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0,
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... | [
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] | [
56,
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56,
56,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002309630> | Ba2Rh3 | Cmce | Ba-Rh | 10 | # generated using pymatgen
data_Ba2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48205574
_cell_length_b 6.24910270
_cell_length_c 8.28017501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.01633867
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000131 | 5,316.40904 | 54.64777 |
[
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] | [
56,
56,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003193354> | Ba2Rh3 | P-3m1 | Ba-Rh | 5 | # generated using pymatgen
data_Ba2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49785021
_cell_length_b 4.49785021
_cell_length_c 9.24067821
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.029388 | null | null | 0.00003 | 5,316.40904 | 54.466431 |
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1.350959839354039,
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2.14503905310041... | [
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56,
56,
56,
56,
56,
56,
56,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003288656> | Ba5Rh2 | C2/c | Ba-Rh | 14 | # generated using pymatgen
data_Ba5Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46348332
_cell_length_b 8.32729933
_cell_length_c 9.82300860
_cell_angle_alpha 95.03155260
_cell_angle_beta 112.32736681
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013044 | null | null | -0.000003 | 3,614.502726 | 18.723629 |
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... | [
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0,
10.83932547
] | [
56,
56,
56,
56,
56,
56,
45,
45
] | [
1,
1,
1
] | alex<agm002352129> | Ba3Rh | Cmcm | Ba-Rh | 8 | # generated using pymatgen
data_Ba3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40840162
_cell_length_b 7.71934409
_cell_length_c 10.83932547
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.43341206
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019823 | null | null | 0.000201 | 3,439.205145 | 16.014683 |
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3.766203458010487,
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2.257034945,
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] | [
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0,
0,
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] | [
56,
56,
56,
45
] | [
1,
1,
1
] | alex<agm003188746> | Ba3Rh | Cmmm | Ba-Rh | 4 | # generated using pymatgen
data_Ba3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51406989
_cell_length_b 6.39555114
_cell_length_c 7.79267481
_cell_angle_alpha 114.22723804
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028404 | null | null | 0.000033 | 3,439.205145 | 9.657289 |
[
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3.626686474824824,
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... | [
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] | [
20,
20,
12,
12,
12,
12,
28,
28
] | [
1,
1,
1
] | alex<agm002159628> | CaMg2Ni | Cmcm | Ca-Mg-Ni | 8 | # generated using pymatgen
data_CaMg2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17626107
_cell_length_b 5.69636497
_cell_length_c 8.01050730
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.50438682
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.043114 | null | null | 0 | 1,170.175477 | 45.530766 |
[
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] | [
19,
19,
19,
19,
3,
3,
3,
3,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-559612 | KLiO | Cmce | K-Li-O | 12 | # generated using pymatgen
data_KLiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47211080
_cell_length_b 5.47211080
_cell_length_c 6.47329336
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.95792946
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.008163 | 2.3758 | null | null | 5,136.465787 | 37.00164 |
[
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0.8695... | [
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19,
19,
19,
19,
3,
3,
3,
3,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002158596> | KLiO | Pnma | K-Li-O | 12 | # generated using pymatgen
data_KLiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47804458
_cell_length_b 6.32657308
_cell_length_c 8.56011528
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KL... | 0.005661 | null | null | 0.000063 | 5,136.465787 | 33.031139 |
[
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2.5326251520775545,
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0.2... | [
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0,
0,
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] | [
19,
19,
3,
3,
8,
8
] | [
1,
1,
1
] | alex<agm003611122> | KLiO | C2/m | K-Li-O | 6 | # generated using pymatgen
data_KLiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54798270
_cell_length_b 5.18891921
_cell_length_c 6.43823870
_cell_angle_alpha 112.85874126
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.99149814
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019982 | null | null | -0 | 5,136.465787 | 33.485008 |
[
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0,
2.08950375
] | [
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0,
4.1790075
] | [
19,
3,
8
] | [
1,
1,
1
] | alex<agm001260019> | KLiO | P-6m2 | K-Li-O | 3 | # generated using pymatgen
data_KLiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44488972
_cell_length_b 3.44488972
_cell_length_c 4.17900750
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.097066 | null | null | 0.000012 | 5,136.465787 | 49.113537 |
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1.0002267903628494,
2.058946717500001,
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2.0004535807256993,
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] | [
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3.0006803710885483,
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0,
8.23578687
] | [
19,
19,
3,
3,
8,
8
] | [
1,
1,
1
] | alex<agm002158595> | KLiO | P6_3/mmc | K-Li-O | 6 | # generated using pymatgen
data_KLiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46488724
_cell_length_b 3.46488724
_cell_length_c 8.23578687
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.087615 | null | null | 0.000055 | 5,136.465787 | 47.143879 |
[
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2.543348762716048,
4.... | [
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] | [
19,
19,
19,
19,
19,
19,
3,
3,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003428288> | K3LiO2 | C2/m | K-Li-O | 12 | # generated using pymatgen
data_K3LiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73616679
_cell_length_b 7.21043731
_cell_length_c 7.73064393
_cell_angle_alpha 96.76066122
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.17316960
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.094302 | null | null | 0.000043 | 5,694.476835 | 26.755026 |
[
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] | [
38,
38,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-558281 | SrCrF4 | I4/mcm | Cr-F-Sr | 12 | # generated using pymatgen
data_SrCrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76247600
_cell_length_b 5.76247600
_cell_length_c 6.88028198
_cell_angle_alpha 114.75679461
_cell_angle_beta 114.75679461
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.6107 | null | 0.043456 | 2,736.585572 | 61.650085 |
[
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4.674166783290685,
1.2290832277599684,
-2.1927781... | [
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0,
6.79357388
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38,
38,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003754907> | SrCrF4 | C2/c | Cr-F-Sr | 12 | # generated using pymatgen
data_SrCrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65928100
_cell_length_b 5.81230885
_cell_length_c 6.79357388
_cell_angle_alpha 110.43961392
_cell_angle_beta 109.62320203
_cell_angle_gamma 100.87176104
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.029954 | null | null | 0.043241 | 2,736.585572 | 53.015228 |
[
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0,
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5.482986586565973,
3.8723840801615856,
6.043824984735785,
4.48984813653301,
1.0734927845923328,
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0,
6.06822889
] | [
38,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002362426> | SrCrF6 | Fm-3m | Cr-F-Sr | 8 | # generated using pymatgen
data_SrCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05355691
_cell_length_b 6.05355691
_cell_length_c 6.06822889
_cell_angle_alpha 60.07994920
_cell_angle_beta 60.07994920
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.012677 | 2,551.313116 | 55.056908 |
[
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3.6600783549868705,
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3.929213521926715,
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0,
5.85037167
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38,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002269644> | SrCrF6 | P-1 | Cr-F-Sr | 8 | # generated using pymatgen
data_SrCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36387486
_cell_length_b 5.51738817
_cell_length_c 5.85037167
_cell_angle_alpha 90.71635887
_cell_angle_beta 116.29218963
_cell_angle_gamma 118.81989258
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.005759 | null | null | 0.015355 | 2,551.313116 | 16.615349 |
[
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2.0886065749999996,
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2.183920275,
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5.22... | [
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0,
8.7356811
] | [
20,
20,
12,
12,
12,
12,
12,
12,
12,
12,
28,
28
] | [
1,
1,
1
] | alex<agm003748504> | CaMg4Ni | Pmma | Ca-Mg-Ni | 12 | # generated using pymatgen
data_CaMg4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17721315
_cell_length_b 7.47706812
_cell_length_c 8.73568110
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077266 | null | null | 0 | 1,003.957827 | 42.73571 |
[
0,
0,
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2.652406695,
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3.8619192345978743,
3.6191779552173022,
3.6... | [
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9,
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9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003503692> | Sr2CrF6 | P4_2/mnm | Cr-F-Sr | 18 | # generated using pymatgen
data_Sr2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30481339
_cell_length_b 5.30481339
_cell_length_c 11.23076828
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.094337 | null | null | 0.025312 | 2,666.526743 | 51.552246 |
[
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2.705430823925465,
9.23997471804,
0.8718584577395195,
0.7913702256690588,
1.6269437170799999,
4.61422154... | [
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51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-561639 | CsSbS2 | P2_1/c | Cs-S-Sb | 16 | # generated using pymatgen
data_CsSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18810700
_cell_length_b 7.99826911
_cell_length_c 9.95511000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.28645585
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012436 | 1.7364 | null | 0.000002 | 4,001.144633 | 8.686262 |
[
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3.731094826765023,
1.9069515139360105,
2.5797815641454296,
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2.1102689747... | [
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6.5195910860618715,
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0,
7.16344654
] | [
55,
55,
51,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002181994> | CsSbS2 | C2/c | Cs-S-Sb | 8 | # generated using pymatgen
data_CsSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98803948
_cell_length_b 7.16344654
_cell_length_c 7.16344654
_cell_angle_alpha 98.36678831
_cell_angle_beta 108.70997611
_cell_angle_gamma 108.70997611
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000004 | 4,001.144633 | 16.245131 |
[
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2.4770209881546768,
1.1985692996017479,
6.0202147355004945,
6.229734378550832,
0.6277853781447598,
2.4291983141258715,
4.15751930... | [
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6.828078889286417,
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0,
9.81346697
] | [
55,
55,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-8890 | Cs(SbS2)2 | P-1 | Cs-S-Sb | 14 | # generated using pymatgen
data_Cs(SbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73224800
_cell_length_b 7.03461641
_cell_length_c 9.81346697
_cell_angle_alpha 90.15039401
_cell_angle_beta 99.30249808
_cell_angle_gamma 103.70575516
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 1.4413 | null | 0.000007 | 3,474.759783 | 13.281213 |
[
1.9293120320834742,
4.857233293811428,
6.703881482138422,
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7.721759535221281,
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4.196736005134494,
5.872122529867197,
3.0503137410375487,
5.852163386988173,
1.766732595758209,
8.80251378219,
1.071369678315816,
2.3178681934982173,
3.7227442879466754,
... | [
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8.189990723365414,
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0,
11.532304479272382
] | [
55,
55,
55,
55,
55,
55,
55,
55,
51,
51,
16
] | [
1,
1,
1
] | alex<agm003529808> | Cs8Sb2S | C2/m | Cs-S-Sb | 11 | # generated using pymatgen
data_Cs8Sb2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37886563
_cell_length_b 8.76295530
_cell_length_c 11.53230448
_cell_angle_alpha 109.98585971
_cell_angle_beta 106.05530499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.056945 | null | null | 0 | 5,407.334896 | 9.889443 |
[
5.254839968421229,
3.033883269643837,
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6.067766539287674,
4.440892098500626e-16,
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3.0338832696438374,
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0,
0,
3.5032266456141516,
6.067766539287675,
0.09760630998823681,
4.624956804764888,
4.12487291... | [
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6.067766539287675,
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0,
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] | [
55,
55,
55,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002183642> | Cs3SbS4 | I-43m | Cs-S-Sb | 8 | # generated using pymatgen
data_Cs3SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43146595
_cell_length_b 7.43146595
_cell_length_c 7.43146595
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.038206 | null | null | 0.000008 | 4,523.474148 | 12.070343 |
[
6.976646863340611,
5.285044375880733,
10.691526520735412,
0.01684315906349625,
0.04481332595817867,
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2.392537302395375,
2.1373728065528352,
3.444063144297725,
4.5206644993181255,
3.27505880438268,
7.360906805175323,
4.157992558471765,
5.513073742738042,
8.00938507078082... | [
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3.6796671106114567,
2.4489878829091904,
6.515837786172308,
3.343126248683276,
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0,
7.72205781
] | [
55,
55,
55,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003557234> | Cs3SbS4 | Imm2 | Cs-S-Sb | 8 | # generated using pymatgen
data_Cs3SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53851473
_cell_length_b 7.72205781
_cell_length_c 7.72205781
_cell_angle_alpha 64.34622074
_cell_angle_beta 60.78319540
_cell_angle_gamma 60.78319540
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07407 | null | null | -0.000001 | 4,523.474148 | 9.00031 |
[
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3.041296915005102,
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1.8011440717601517,
3.7439966346725355,
8.082391821504451,
5.233122575143206,
0.5238274443937755,
7.788512706564549... | [
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2.9641253676469996,
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8.10318802
] | [
55,
55,
55,
55,
51,
51,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003414620> | Cs2SbS3 | Cmcm | Cs-S-Sb | 12 | # generated using pymatgen
data_Cs2SbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97387709
_cell_length_b 8.10318802
_cell_length_c 8.10318802
_cell_angle_alpha 68.54333374
_cell_angle_beta 89.53682798
_cell_angle_gamma 89.53682798
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085099 | null | null | 0 | 4,351.369963 | 18.531487 |
[
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8... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003368522> | Dy5Ta2O12 | C2/m | Dy-O-Ta | 19 | # generated using pymatgen
data_Dy5Ta2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89078331
_cell_length_b 6.87832045
_cell_length_c 7.43431878
_cell_angle_alpha 105.73839334
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.35425592
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.022799 | null | null | 0.000035 | 3,184.925705 | 151.76593 |
[
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4.025245568540187,
2.454219481533698,
4.509456245692367,
3.758164562746656,
0.8801206015187308,
1.2202256484... | [
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6.48994636
] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003687777> | Dy6TaO12 | R-3 | Dy-O-Ta | 19 | # generated using pymatgen
data_Dy6TaO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48994636
_cell_length_b 6.48994636
_cell_length_c 6.48994636
_cell_angle_alpha 98.77046663
_cell_angle_beta 98.77046663
_cell_angle_gamma 98.77046663
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.003765 | 2,957.879589 | 154.802536 |
[
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1.1789543865012646,
4.4944328534720395,
2.5948620178067787,
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7.70762520652... | [
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4.9814693431358,
3.0505145150000006,
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0,
6.101029029999999
] | [
20,
40,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1025456 | CaZrF6 | Fm-3m | Ca-F-Zr | 8 | # generated using pymatgen
data_CaZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10102903
_cell_length_b 6.10102903
_cell_length_c 6.10102903
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 6.6538 | 56.986151 | -0 | 1,909.088876 | 64.842766 |
[
2.3625665,
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3.865060103374396,
2.2314934911172886,
4.725133,
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5.7714975421218,
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1.6936585485819504,
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... | [
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0,
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] | [
20,
20,
20,
48,
48,
48,
50,
50,
50
] | [
1,
1,
1
] | mp-568695 | CaCdSn | P-62m | Ca-Cd-Sn | 9 | # generated using pymatgen
data_CaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72513300
_cell_length_b 7.72716598
_cell_length_c 7.72716598
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008167 | 0 | 41.968716 | 0 | 1,460.873012 | 38.840038 |
[
0,
0,
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0,
0,
1.9257030959967107,
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2.8363114052615006,
4.202028747052403,
2.4563177299999994,
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0,
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] | [
20,
20,
48,
48,
50,
50
] | [
1,
1,
1
] | alex<agm002141194> | CaCdSn | P6_3mc | Ca-Cd-Sn | 6 | # generated using pymatgen
data_CaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91263546
_cell_length_b 4.91263546
_cell_length_c 7.76584182
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000272 | 1,460.873012 | 39.980392 |
[
0,
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2.877692956938153,
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2.492155205,
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0,
0,
7.55306389
] | [
20,
20,
48,
48,
50,
50
] | [
1,
1,
1
] | alex<agm002141195> | CaCdSn | P6_3/mmc | Ca-Cd-Sn | 6 | # generated using pymatgen
data_CaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98431041
_cell_length_b 4.98431041
_cell_length_c 7.55306389
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.053642 | null | null | -0.000008 | 1,460.873012 | 38.105125 |
[
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20,
20,
20,
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48,
48,
48,
48,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002203386> | CaCdSn | P6_3/mmc | Ca-Cd-Sn | 12 | # generated using pymatgen
data_CaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87485239
_cell_length_b 4.87485239
_cell_length_c 16.04778435
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075975 | null | null | 0.000367 | 1,460.873012 | 37.519405 |
[
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0,
0,
5.06875042
] | [
20,
48,
50
] | [
1,
1,
1
] | alex<agm001262955> | CaCdSn | P-6m2 | Ca-Cd-Sn | 3 | # generated using pymatgen
data_CaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59766870
_cell_length_b 5.06875042
_cell_length_c 5.06875042
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.093139 | null | null | 0.000002 | 1,460.873012 | 40.942696 |
[
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4.767432952103644,
3.660553335832997,
0.9202324440540192,
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4.15768483954071... | [
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0,
6.29480584
] | [
20,
20,
48,
48,
50,
50
] | [
1,
1,
1
] | alex<agm003053824> | CaCdSn | Imm2 | Ca-Cd-Sn | 6 | # generated using pymatgen
data_CaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97904648
_cell_length_b 6.29480584
_cell_length_c 6.29480584
_cell_angle_alpha 75.31681646
_cell_angle_beta 66.70355672
_cell_angle_gamma 66.70355672
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06738 | null | null | 0.000024 | 1,460.873012 | 37.983906 |
[
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3.5762088149999993,
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3.7640068570823613,... | [
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0,
8.76142689
] | [
20,
20,
20,
20,
48,
48,
48,
48,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002141196> | CaCdSn | Pnma | Ca-Cd-Sn | 12 | # generated using pymatgen
data_CaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76827842
_cell_length_b 7.84652049
_cell_length_c 8.76142689
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018958 | null | null | -0.00004 | 1,460.873012 | 38.579418 |
[
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... | [
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] | [
20,
20,
20,
20,
20,
48,
48,
48,
48,
50
] | [
1,
1,
1
] | alex<agm003640954> | Ca5Cd4Sn | P4/mmm | Ca-Cd-Sn | 10 | # generated using pymatgen
data_Ca5Cd4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91262125
_cell_length_b 3.91262125
_cell_length_c 18.66133460
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.016769 | null | null | 0.000075 | 1,398.460606 | 31.408009 |
[
1.8182845649999997,
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4.101... | [
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0,
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] | [
20,
20,
20,
20,
20,
48,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003640955> | Ca5CdSn4 | P4/mmm | Ca-Cd-Sn | 10 | # generated using pymatgen
data_Ca5CdSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63656913
_cell_length_b 3.63656913
_cell_length_c 21.49538397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.050111 | null | null | 0.000148 | 1,531.742634 | 33.031281 |
[
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4.312724570123467,
2.655321524255724,
2.3532712949284855,
1.0905576305756781,
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0,
7.49872709
] | [
20,
20,
48,
48,
48,
50,
50
] | [
1,
1,
1
] | alex<agm003306795> | Ca2Cd3Sn2 | C2/m | Ca-Cd-Sn | 7 | # generated using pymatgen
data_Ca2Cd3Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70654259
_cell_length_b 6.22159007
_cell_length_c 7.49872709
_cell_angle_alpha 108.69005566
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.22487653
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.085778 | null | null | 0 | 1,433.255957 | 36.605717 |
[
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6.001500630857031,
2.7432134696324617,
4.029447450452105,
4.424034775950554,
5.552113881695938,
3.299919339561274,
5... | [
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0,
6.11729775
] | [
20,
40,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148312> | CaZrF6 | R-3 | Ca-F-Zr | 8 | # generated using pymatgen
data_CaZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83066643
_cell_length_b 5.83066643
_cell_length_c 6.11729775
_cell_angle_alpha 61.53824357
_cell_angle_beta 61.53824357
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00835 | null | null | -0 | 1,909.088876 | 23.335543 |
[
2.4013940749999994,
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0,
0,
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3.88770481,
3.887704810000... | [
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0,
0,
7.77540962
] | [
20,
20,
20,
20,
48,
48,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002964940> | Ca2CdSn2 | P4/mbm | Ca-Cd-Sn | 10 | # generated using pymatgen
data_Ca2CdSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80278815
_cell_length_b 7.77540962
_cell_length_c 7.77540962
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.053771 | null | null | 0.000149 | 1,502.929856 | 35.645077 |
[
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1.4950562754260956,
2.2250298960799255,
5.518261717875501,
5.411026896743022,
8.428375900133622,... | [
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0,
10.32149138
] | [
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20,
20,
20,
48,
48,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003390811> | Ca2CdSn2 | C2/m | Ca-Cd-Sn | 10 | # generated using pymatgen
data_Ca2CdSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90966308
_cell_length_b 6.36298939
_cell_length_c 10.32149138
_cell_angle_alpha 81.47631968
_cell_angle_beta 76.24109229
_cell_angle_gamma 67.30668108
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.034399 | null | null | 0.000095 | 1,502.929856 | 37.151905 |
[
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] | [
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0,
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] | [
20,
48,
48,
50,
50
] | [
1,
1,
1
] | alex<agm002914936> | Ca(CdSn)2 | I4/mmm | Ca-Cd-Sn | 5 | # generated using pymatgen
data_Ca(CdSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55230020
_cell_length_b 4.55230020
_cell_length_c 7.49598407
_cell_angle_alpha 107.67691927
_cell_angle_beta 107.67691927
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.092057 | null | null | 0 | 1,457.751234 | 40.177986 |
[
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0,
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2.9078996230855267,
6.861737704235688,
1.755399122240177,
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] | [
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0,
0,
6.78659247
] | [
20,
48,
48,
50,
50
] | [
1,
1,
1
] | alex<agm003400230> | Ca(CdSn)2 | C2/m | Ca-Cd-Sn | 5 | # generated using pymatgen
data_Ca(CdSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72018387
_cell_length_b 4.72018387
_cell_length_c 6.78659247
_cell_angle_alpha 75.30744311
_cell_angle_beta 75.30744311
_cell_angle_gamma 82.94974582
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.077205 | null | null | -0 | 1,457.751234 | 42.560352 |
[
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-1... | [
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0,
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] | [
20,
20,
48,
48,
48,
48,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002203376> | Ca(CdSn)2 | P4/nmm | Ca-Cd-Sn | 10 | # generated using pymatgen
data_Ca(CdSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76052034
_cell_length_b 4.76052034
_cell_length_c 12.48251282
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.094066 | null | null | -0 | 1,457.751234 | 38.046734 |
[
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2.391819785,
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0,
0,
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] | [
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4.78363957,
2.9291344438375604e-16,
0,
0,
4.78363957
] | [
20,
48,
50,
50
] | [
1,
1,
1
] | alex<agm001199573> | CaCdSn2 | P4/mmm | Ca-Cd-Sn | 4 | # generated using pymatgen
data_CaCdSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58993574
_cell_length_b 4.78363957
_cell_length_c 4.78363957
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031836 | null | null | 0 | 1,503.23101 | 40.304462 |
[
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] | [
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] | [
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] | [
1,
1,
1
] | alex<agm001199557> | CaCd2Sn | P4/mmm | Ca-Cd-Sn | 4 | # generated using pymatgen
data_CaCd2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58400664
_cell_length_b 4.58400664
_cell_length_c 4.86896635
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068761 | null | null | 0.000001 | 1,413.731655 | 40.258232 |
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1.8699538448351467,
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20,
20,
20,
48,
48,
48,
48,
48,
48,
50,
50
] | [
1,
1,
1
] | alex<agm003427908> | Ca2Cd3Sn | Fmmm | Ca-Cd-Sn | 12 | # generated using pymatgen
data_Ca2Cd3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23693061
_cell_length_b 6.23693061
_cell_length_c 9.42821015
_cell_angle_alpha 103.76699852
_cell_angle_beta 103.76699852
_cell_angle_gamma 106.29131840
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.014746 | null | null | 0.000011 | 1,396.333326 | 37.3629 |
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
50,
50
] | [
1,
1,
1
] | alex<agm003301189> | Ca2Cd15Sn2 | R-3m | Ca-Cd-Sn | 19 | # generated using pymatgen
data_Ca2Cd15Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80097964
_cell_length_b 7.80097964
_cell_length_c 7.80097964
_cell_angle_alpha 84.53732413
_cell_angle_beta 84.53732413
_cell_angle_gamma 84.53732413
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.053848 | null | null | 0.000001 | 1,343.547145 | 41.020832 |
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] | [
38,
38,
5,
5,
5,
5,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-7348 | Sr(BRh)2 | Fddd | B-Rh-Sr | 10 | # generated using pymatgen
data_Sr(BRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62313119
_cell_length_b 5.62313119
_cell_length_c 6.16374610
_cell_angle_alpha 105.41203206
_cell_angle_beta 105.41203206
_cell_angle_gamma 114.66942043
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | 0.000035 | 6,197.661981 | 119.294472 |
[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
48,
28
] | [
1,
1,
1
] | mp-1028350 | Mg14CdNi | Amm2 | Cd-Mg-Ni | 16 | # generated using pymatgen
data_Mg14CdNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30281266
_cell_length_b 6.30281266
_cell_length_c 9.88175854
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.83227050
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.07452 | 0 | null | -0 | 790.632851 | 41.086662 |
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0,
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] | [
38,
5,
5,
45,
45
] | [
1,
1,
1
] | alex<agm002137239> | Sr(BRh)2 | I4/mmm | B-Rh-Sr | 5 | # generated using pymatgen
data_Sr(BRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91381513
_cell_length_b 3.91381513
_cell_length_c 5.99250216
_cell_angle_alpha 109.06007408
_cell_angle_beta 109.06007408
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.034891 | null | null | 0 | 6,197.661981 | 126.893135 |
[
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6.253275307791675,
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1.8646169992271435,
1.67417... | [
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] | [
38,
38,
5,
5,
5,
5,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-8896 | Sr2B4Rh5 | Fmmm | B-Rh-Sr | 11 | # generated using pymatgen
data_Sr2B4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59030800
_cell_length_b 5.79067902
_cell_length_c 6.31883118
_cell_angle_alpha 77.67109411
_cell_angle_beta 63.74589087
_cell_angle_gamma 61.13818417
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.000041 | 6,450.687336 | 145.542358 |
[
0,
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0,
0,
5.690979369999999
] | [
38,
5,
5,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002137240> | SrB2Rh3 | P6/mmm | B-Rh-Sr | 6 | # generated using pymatgen
data_SrB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95966422
_cell_length_b 5.69097937
_cell_length_c 5.69097937
_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 | 0.000002 | 6,641.415356 | 166.819977 |
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... | [
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5,
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45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003684597> | Sr(BRh2)6 | R-3m | B-Rh-Sr | 19 | # generated using pymatgen
data_Sr(BRh2)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51651344
_cell_length_b 6.51651344
_cell_length_c 6.51651344
_cell_angle_alpha 104.00175453
_cell_angle_beta 104.00175453
_cell_angle_gamma 104.00175453
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.001142 | null | null | -0.000093 | 7,403.687024 | 210.368469 |
[
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2.8314718385441866,
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1.5071711557713374,
3.51366040268547,
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4.452469994650368,
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0,
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] | [
38,
38,
38,
5,
5,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002255726> | Sr3B2Rh7 | R-3m | B-Rh-Sr | 12 | # generated using pymatgen
data_Sr3B2Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57200556
_cell_length_b 5.57556986
_cell_length_c 8.21614232
_cell_angle_alpha 109.60737871
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.97885535
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.015357 | null | null | -0.000011 | 6,562.895562 | 130.98494 |
[
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1.9493637849999998,
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4.41985368
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0,
0,
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] | [
38,
38,
5,
5,
45,
45
] | [
1,
1,
1
] | alex<agm001024548> | SrBRh | P4/nmm | B-Rh-Sr | 6 | # generated using pymatgen
data_SrBRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89872757
_cell_length_b 3.89872757
_cell_length_c 8.83970736
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.036886 | null | null | 0 | 5,501.863795 | 94.485634 |
[
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0,
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2.859032230554924,
4... | [
3.39589353,
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0,
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] | [
11,
11,
11,
11,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-558383 | Na2CrF4 | P2_1/c | Cr-F-Na | 14 | # generated using pymatgen
data_Na2CrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39589353
_cell_length_b 5.72392831
_cell_length_c 9.65541445
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.59369560
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012134 | 1.1081 | null | null | 2,012.793616 | 47.820549 |
[
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1.564797836807475... | [
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] | [
11,
11,
11,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003571561> | Na3CrF6 | Fmmm | Cr-F-Na | 10 | # generated using pymatgen
data_Na3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31273357
_cell_length_b 5.31273357
_cell_length_c 6.24491231
_cell_angle_alpha 111.31334804
_cell_angle_beta 111.31334804
_cell_angle_gamma 98.36706076
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.098512 | null | null | 0.020694 | 1,781.842562 | 37.464306 |
[
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1.7242989358924439,
1.6267568053299235,
1.395938921582... | [
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] | [
11,
24,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003504872> | NaCr2F6 | C2/m | Cr-F-Na | 9 | # generated using pymatgen
data_NaCr2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12521445
_cell_length_b 5.46910593
_cell_length_c 6.90364309
_cell_angle_alpha 70.33840724
_cell_angle_beta 72.61620829
_cell_angle_gamma 67.84348900
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085361 | null | null | 0.052581 | 2,526.63194 | 50.290241 |
[
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0.7908940980534361,
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1.49475844... | [
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11,
11,
11,
24,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210890> | Na3CrF7 | Cm | Cr-F-Na | 11 | # generated using pymatgen
data_Na3CrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41257162
_cell_length_b 5.41257162
_cell_length_c 5.85070402
_cell_angle_alpha 70.86662349
_cell_angle_beta 70.86662349
_cell_angle_gamma 89.19002992
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059498 | null | null | 0.013148 | 1,760.757823 | 36.998909 |
[
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1.5830105056358001,
1.8851183031801069,
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] | [
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7.31284579
] | [
12,
48,
48,
28
] | [
1,
1,
1
] | alex<agm003175021> | MgCd2Ni | P4mm | Cd-Mg-Ni | 4 | # generated using pymatgen
data_MgCd2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14441653
_cell_length_b 3.15507323
_cell_length_c 7.31284579
_cell_angle_alpha 89.96741067
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08747 | null | null | 0 | 1,274.968131 | 58.375046 |
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1.49690293493876... | [
4.0897418000000005,
0,
1.1585295624618434e-15,
-2.044870900000001,
3.541820293719096,
2.504244602354567e-16,
0,
0,
17.537378
] | [
59,
59,
59,
59,
28,
28,
28,
28,
53,
53
] | [
1,
1,
1
] | mp-568506 | Pr2Ni2I | P6_3/mmc | I-Ni-Pr | 10 | # generated using pymatgen
data_Pr2Ni2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08974180
_cell_length_b 4.08974180
_cell_length_c 17.53737800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | -0.000889 | 3,153.066661 | 55.291225 |
[
-3.540614349902368e-16,
5.782262040561379,
16.47691835823802,
2.1038576999999994,
3.89116685544222,
3.6708938163160493e-16,
-3.540614349902368e-16,
5.782262040561379,
2.8141445717619797,
-9.453846767700145e-17,
1.5439303437174345,
9.645531465,
2.1038577,
3.4021145094386203,
6.83138689323... | [
4.2077154,
0,
2.5764825981665125e-16,
-5.623808672060755e-16,
9.18437655,
5.623808672060755e-16,
0,
0,
19.29106293
] | [
59,
59,
59,
59,
59,
59,
59,
59,
28,
28,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-618999 | Pr4NiI5 | Pmmn | I-Ni-Pr | 20 | # generated using pymatgen
data_Pr4NiI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20771540
_cell_length_b 9.18437655
_cell_length_c 19.29106293
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000979 | 0 | null | null | 3,883.53138 | 15.002023 |
[
2.6252400998934333,
0.6832987618552411,
2.241024423725309,
4.026392794225644,
1.833730685516607,
8.849673399204711,
1.0648357811531444,
8.2702641199739,
5.022383326445438,
-0.33631691317906587,
7.119832196312534,
-1.586265649033966,
2.057609569669248,
0,
9.704880289293087,
0.5385763868... | [
4.115219139338497,
0,
-0.872500642522148,
-0.4251432582919201,
8.953562881829141,
-2.005222217861268,
0,
0,
10.14113061055416
] | [
59,
59,
59,
59,
28,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003657135> | Pr4NiI5 | C2/m | I-Ni-Pr | 10 | # generated using pymatgen
data_Pr4NiI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20669537
_cell_length_b 9.18520284
_cell_length_c 10.14113061
_cell_angle_alpha 102.60979428
_cell_angle_beta 101.97047480
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.001243 | 3,883.53138 | 13.72789 |
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