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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0.0012622331346592002,
4.187194764155368,
1.982182315155519,
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2.3005600428676... | [
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10.69789538
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19,
19,
19,
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1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002154135> | KHO | P2_12_12_1 | H-K-O | 12 | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99475046
_cell_length_b 4.01499184
_cell_length_c 10.69789538
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH... | 0.000049 | null | null | -0 | 5,254.438207 | 18.422323 |
[
3.4757315609960098,
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1.1592173379368023
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3.72698827
] | [
19,
1,
8
] | [
1,
1,
1
] | alex<agm003611005> | KHO | Cm | H-K-O | 3 | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59944072
_cell_length_b 3.72698827
_cell_length_c 3.72698827
_cell_angle_alpha 86.91307670
_cell_angle_beta 76.66627935
_cell_angle_gamma 76.66627935
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO... | 0.042212 | null | null | -0.000008 | 5,254.438207 | 20.169769 |
[
4.452057055063205,
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1.8217222625927105,
1.3800003841336248,
2.690512214759673,
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0,
3.86177549
] | [
19,
1,
8
] | [
1,
1,
1
] | alex<agm002154134> | KHO | R3m | H-K-O | 3 | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86177549
_cell_length_b 3.86177549
_cell_length_c 3.86177549
_cell_angle_alpha 68.20316994
_cell_angle_beta 68.20316994
_cell_angle_gamma 68.20316994
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO... | 0.043793 | null | null | -0.000004 | 5,254.438207 | 22.177906 |
[
2.3976816076410583,
3.21245081990633,
0.2764417146441491,
1.313672263858868,
1.7600783722379003,
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0.9267512552673467,
1.2416755868618108,
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0,
4.219060920480385
] | [
19,
1,
8
] | [
1,
1,
1
] | alex<agm001846231> | KHO | I4mm | H-K-O | 3 | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97098428
_cell_length_b 3.97098428
_cell_length_c 4.21906092
_cell_angle_alpha 118.07328275
_cell_angle_beta 118.07328275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.046222 | null | null | -0.000002 | 5,254.438207 | 15.322829 |
[
0,
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3.1849736658378176,
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1.0896997998483497,
6.940200073779292,
2.3630209508493,
3.414533154180646,
4.09... | [
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22,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003269709> | TiCuF6 | Fm-3m | Cu-F-Ti | 8 | # generated using pymatgen
data_TiCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51653621
_cell_length_b 5.51653621
_cell_length_c 5.51653621
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.005927 | null | null | 0.008424 | 1,521.236146 | 86.093079 |
[
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1.7248343724497954,
4.4787033... | [
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19,
19,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002153320> | KH3O2 | Cmc2_1 | H-K-O | 12 | # generated using pymatgen
data_KH3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06994636
_cell_length_b 5.76240352
_cell_length_c 5.93160288
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.06421279
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000768 | null | null | 0 | 4,184.518918 | 23.829878 |
[
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1.476484212311989,
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1.4148930755141693,
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2.... | [
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0,
0,
4.41970825
] | [
19,
1,
1,
1,
8,
8
] | [
1,
1,
1
] | alex<agm002153321> | KH3O2 | Pm | H-K-O | 6 | # generated using pymatgen
data_KH3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01504776
_cell_length_b 4.06058205
_cell_length_c 4.41970825
_cell_angle_alpha 106.04272186
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031698 | null | null | -0 | 4,184.518918 | 17.420956 |
[
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0,
0,
0,
1.7868049999999998,
2.010147,
2.3249625566580705e-16,
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2.010147
] | [
3.57361,
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2.1882050239504865e-16,
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4.020294,
2.4617200893656545e-16,
0,
0,
4.020294
] | [
31,
29,
78,
78
] | [
1,
1,
1
] | mp-644280 | GaCuPt2 | P4/mmm | Cu-Ga-Pt | 4 | # generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57361000
_cell_length_b 4.02029400
_cell_length_c 4.02029400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000751 | 0 | 186.774129 | -0 | 7,218.292746 | 192.902954 |
[
2.5002285562733357,
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0,
0,
1.250114278136668,
0.8839642833285644,
2.165261445,
3.750342834410004,
2.6518928499856917,
6.495784335
] | [
3.7503428344100045,
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2.1652614449999996,
1.2501142781366674,
3.5358571333142557,
2.1652614449999996,
0,
0,
4.33052289
] | [
31,
29,
78,
78
] | [
1,
1,
1
] | mp-862791 | GaCuPt2 | Fm-3m | Cu-Ga-Pt | 4 | # generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33052289
_cell_length_b 4.33052289
_cell_length_c 4.33052289
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.049551 | 0 | null | null | 7,218.292746 | 184.860748 |
[
1.44332086,
1.44332086,
1.767558271341605e-16,
1.44332086,
1.44332086,
3.482351015,
0,
0,
5.257057523247273,
0,
0,
1.7076445067527273
] | [
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2.88664172,
1.767558271341605e-16,
0,
0,
6.96470203
] | [
31,
29,
78,
78
] | [
1,
1,
1
] | alex<agm001118653> | GaCuPt2 | P4/mmm | Cu-Ga-Pt | 4 | # generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88664172
_cell_length_b 2.88664172
_cell_length_c 6.96470203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062589 | null | null | 0.000018 | 7,218.292746 | 188.494263 |
[
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2.484398620061041,
0.8738231913381963,
0.5153329153410579,
0.2523900487047147,
2.621469574014588,
0.5153329128139531
] | [
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3.4952927653527843,
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0,
0,
4.557340867472894
] | [
31,
29,
78,
78
] | [
1,
1,
1
] | alex<agm002335043> | GaCuPt2 | I4/mmm | Cu-Ga-Pt | 4 | # generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00902236
_cell_length_b 4.00902236
_cell_length_c 4.55734087
_cell_angle_alpha 116.09381819
_cell_angle_beta 116.09381819
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | -0.000008 | 7,218.292746 | 197.220444 |
[
0,
0,
5.4669209707077355,
0,
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1.816050529292265,
1.9604780449999997,
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1.974156755,
3.64148575,
1.960478045,... | [
3.92095609,
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3.94831351,
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7.2829715
] | [
31,
31,
29,
29,
29,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003329408> | Ga2(CuPt)3 | Pmmm | Cu-Ga-Pt | 8 | # generated using pymatgen
data_Ga2(CuPt)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92095609
_cell_length_b 3.94831351
_cell_length_c 7.28297150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.008016 | null | null | -0.000246 | 6,420.262723 | 170.063782 |
[
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6.5745738607233415,
2.069238835,
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1.2670433579770741e-16,
-2.47577... | [
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2.5340867159541483e-16,
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8.08650862,
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0,
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8.08650862
] | [
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29,
29,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003487649> | Ga2CuPt6 | P4_2/mnm | Cu-Ga-Pt | 18 | # generated using pymatgen
data_Ga2CuPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13847767
_cell_length_b 8.08650862
_cell_length_c 8.08650862
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.057968 | null | null | 0.000001 | 8,017.389785 | 205.897858 |
[
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0.28736026820943567,
2.5531710967086507,
0.6076566654223383,
2.4242443156005784,
0.8510570322362168,
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] | [
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3.404228128944867,
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0,
4.518689529689231
] | [
31,
29,
29,
78
] | [
1,
1,
1
] | alex<agm003636635> | GaCu2Pt | I-4m2 | Cu-Ga-Pt | 4 | # generated using pymatgen
data_GaCu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86353872
_cell_length_b 3.86353872
_cell_length_c 4.51868953
_cell_angle_alpha 115.30942315
_cell_angle_beta 115.30942315
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.017269 | null | null | 0.000009 | 5,354.379827 | 155.78714 |
[
1.8667682899999998,
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1.9346229000000001,
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1.143065905549139e-16,
1.86676829,
0,
1.143065905549139e-16,
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1.9346229
] | [
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2.286131811098278e-16,
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3.73353658,
2.286131811098278e-16,
0,
0,
3.8692458
] | [
31,
29,
29,
78
] | [
1,
1,
1
] | alex<agm001203050> | GaCu2Pt | P4/mmm | Cu-Ga-Pt | 4 | # generated using pymatgen
data_GaCu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73353658
_cell_length_b 3.73353658
_cell_length_c 3.86924580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010855 | null | null | 0.000028 | 5,354.379827 | 162.033127 |
[
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3.060181544348401,
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1.5971854076610257,
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1.2181869962116805,
0.2083769283406761,
4.066289645206173,
4.4690393650979745,
4.487509948022743,
5.2... | [
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0.7387011216948127,
0.8009916899084694,
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] | [
22,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003513911> | TiCu2F8 | C2/m | Cu-F-Ti | 11 | # generated using pymatgen
data_TiCu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92223690
_cell_length_b 5.49345393
_cell_length_c 5.49345393
_cell_angle_alpha 87.74032913
_cell_angle_beta 81.36876922
_cell_angle_gamma 81.36876922
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073039 | null | null | 0.013784 | 1,514.640634 | 29.742556 |
[
0,
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0.9432586538289298,
2.912699334034331,
3.969460010955995,
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1.2483393440347814,
2.018735992375353,
1.141516070878255,
1.2693133751650463,
4.845743855856335,
7.503221667388646,
2.481499677928411,
1.049571244900164,
3.1... | [
2.7564255464084173,
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0.23807220004300356,
0.9943875066850403,
5.895315100756498,
3.104591062752876,
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7.308858299599265
] | [
31,
29,
29,
29,
29,
29,
29,
78,
78
] | [
1,
1,
1
] | alex<agm003497057> | Ga(Cu3Pt)2 | C2/m | Cu-Ga-Pt | 9 | # generated using pymatgen
data_Ga(Cu3Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76668758
_cell_length_b 6.73661876
_cell_length_c 7.30885830
_cell_angle_alpha 62.55783532
_cell_angle_beta 85.06361964
_cell_angle_gamma 79.23868932
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.089728 | null | null | -0.000095 | 5,058.349293 | 142.044159 |
[
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2.1016511873663872,
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2.4926340844654793,
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29,
29,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003457906> | Ga(CuPt2)2 | P1 | Cu-Ga-Pt | 14 | # generated using pymatgen
data_Ga(CuPt2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49666592
_cell_length_b 6.21498370
_cell_length_c 7.13802170
_cell_angle_alpha 114.15682933
_cell_angle_beta 102.25907587
_cell_angle_gamma 103.35030959
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.067792 | null | null | -0.000043 | 7,597.770764 | 196.084946 |
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78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003526824> | Ga2CuPt8 | C2/m | Cu-Ga-Pt | 11 | # generated using pymatgen
data_Ga2CuPt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01963387
_cell_length_b 6.25204738
_cell_length_c 7.29786806
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_cell_angle_beta 105.98572286
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.077062 | null | null | -0.00013 | 8,256.891109 | 206.40451 |
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31,
31,
31,
29,
29,
78,
78
] | [
1,
1,
1
] | alex<agm003631644> | Ga2CuPt | P-1 | Cu-Ga-Pt | 8 | # generated using pymatgen
data_Ga2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56900202
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_cell_length_c 6.48265381
_cell_angle_alpha 72.25279783
_cell_angle_beta 70.63970445
_cell_angle_gamma 75.09242994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097176 | null | null | -0.000052 | 5,364.630875 | 124.182838 |
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1,
1,
1,
1,
1,
1,
1,
1,
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46,
46
] | [
1,
1,
1
] | mp-643022 | Rb3H5Pd | P4/mbm | H-Pd-Rb | 18 | # generated using pymatgen
data_Rb3H5Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06721727
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.027629 | 2.6057 | null | null | 6,586.62148 | 12.768697 |
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46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003411348> | RbH3Pd2 | Cmcm | H-Pd-Rb | 12 | # generated using pymatgen
data_RbH3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43046615
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.052015 | null | null | -0 | 7,426.982466 | 31.921822 |
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46
] | [
1,
1,
1
] | alex<agm002215727> | Rb2H2Pd | I4/mmm | H-Pd-Rb | 5 | # generated using pymatgen
data_Rb2H2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35986523
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_cell_length_c 7.13764850
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_cell_angle_beta 107.78302934
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0 | 6,767.39031 | 14.102049 |
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3.21355941930603... | [
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46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003397675> | Rb2H2Pd | P2_1/c | H-Pd-Rb | 20 | # generated using pymatgen
data_Rb2H2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01695238
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009057 | null | null | -0.000003 | 6,767.39031 | 10.257125 |
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] | [
55,
20,
1,
1,
1
] | [
1,
1,
1
] | mp-644203 | CsCaH3 | Pm-3m | Ca-Cs-H | 5 | # generated using pymatgen
data_CsCaH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63829547
_cell_length_b 4.63829547
_cell_length_c 4.63829547
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012135 | 3.1408 | null | null | 4,957.408943 | 29.555025 |
[
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57,
57,
70,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-676443 | La5YbS8 | I-4 | La-S-Yb | 14 | # generated using pymatgen
data_La5YbS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53426597
_cell_length_b 7.53426597
_cell_length_c 7.53426597
_cell_angle_alpha 109.32865707
_cell_angle_beta 109.54254941
_cell_angle_gamma 109.54254941
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.017109 | 0 | null | null | 2,620.773897 | 60.884003 |
[
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] | [
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] | [
12,
48,
48
] | [
1,
1,
1
] | alex<agm002160316> | MgCd2 | I4/mmm | Cd-Mg | 3 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89366436
_cell_length_b 3.89366436
_cell_length_c 5.24549519
_cell_angle_alpha 111.34618127
_cell_angle_beta 111.34618127
_cell_angle_gamma 91.10255724
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062376 | null | null | -0 | 1,221.951454 | 42.748123 |
[
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4.273977090560161,
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... | [
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1043294 | CaGe2WO6 | C2/c | Ca-Ge-O-W | 20 | # generated using pymatgen
data_CaGe2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37490699
_cell_length_b 8.34771405
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_cell_angle_alpha 62.64910271
_cell_angle_beta 81.88371339
_cell_angle_gamma 81.88371339
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099316 | 2.147 | null | 0.000003 | 2,525.093165 | 82.034424 |
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2.653661992407756,
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10.85796152
] | [
65,
65,
1,
1,
1,
1,
35,
35
] | [
1,
1,
1
] | mp-642807 | TbH2Br | R-3m | Br-H-Tb | 8 | # generated using pymatgen
data_TbH2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78566804
_cell_length_b 3.78566804
_cell_length_c 10.85796152
_cell_angle_alpha 79.96051379
_cell_angle_beta 79.96051379
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.049484 | 1.6956 | null | null | 4,371.347931 | 40.744392 |
[
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4.589129643326644,
2.2110288897159873,
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] | [
65,
65,
1,
1,
35,
35
] | [
1,
1,
1
] | alex<agm002216286> | TbHBr | R-3m | Br-H-Tb | 6 | # generated using pymatgen
data_TbHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85823061
_cell_length_b 3.85823061
_cell_length_c 10.36822091
_cell_angle_alpha 79.27703782
_cell_angle_beta 79.27703782
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 4,371.347931 | 31.263447 |
[
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5.35108021016096... | [
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65,
65,
1,
1,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003428371> | Tb2HBr3 | C2/m | Br-H-Tb | 12 | # generated using pymatgen
data_Tb2HBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84510944
_cell_length_b 9.15508871
_cell_length_c 10.26291998
_cell_angle_alpha 71.18635584
_cell_angle_beta 79.20298220
_cell_angle_gamma 77.87773679
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.087081 | null | null | 0.006014 | 4,733.727651 | 12.425448 |
[
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4.20917176914810... | [
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65,
65,
65,
1,
1,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002153755> | Tb2HBr2 | C2/m | Br-H-Tb | 10 | # generated using pymatgen
data_Tb2HBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84505445
_cell_length_b 6.69491699
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_cell_angle_alpha 91.41111222
_cell_angle_beta 100.43321881
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.014196 | null | null | 0.003504 | 4,371.347931 | 14.732774 |
[
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2.165223799847218,
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0.4444414789484466,
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7.8185666330... | [
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3,
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3,
3,
22,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | mp-675818 | Li11TiAs5 | Cm | As-Li-Ti | 17 | # generated using pymatgen
data_Li11TiAs5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25631266
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.012326 | 0 | null | null | 3,800.309928 | 35.965775 |
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62,
62,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | mp-6916 | Sm(BC)2 | P4/mbm | B-C-Sm | 10 | # generated using pymatgen
data_Sm(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72633300
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.000004 | 2,660.008449 | 160.692841 |
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6,
6,
6
] | [
1,
1,
1
] | alex<agm002199319> | Sm(BC)2 | I4/mcm | B-C-Sm | 10 | # generated using pymatgen
data_Sm(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33101363
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62,
62,
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5,
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6,
6
] | [
1,
1,
1
] | alex<agm002137300> | Sm2B3C2 | Cmmm | B-C-Sm | 7 | # generated using pymatgen
data_Sm2B3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47939154
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_chemical_formula_structural ... | 0.021851 | null | null | 0.000001 | 2,825.254833 | 106.139084 |
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] | [
1,
1,
1
] | alex<agm002136848> | SmB2C | R-3m | B-C-Sm | 12 | # generated using pymatgen
data_SmB2C
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_cell_length_a 5.36157504
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8,
8,
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8,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-6368 | CsSO2F | Pnma | Cs-F-O-S | 20 | # generated using pymatgen
data_CsSO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48767346
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1,
1,
1
] | alex<agm005074478> | CaGeWO6 | P-31c | Ca-Ge-O-W | 18 | # generated using pymatgen
data_CaGeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14539047
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55,
55,
16,
16,
8,
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8,
8,
9,
9
] | [
1,
1,
1
] | alex<agm002169652> | CsSO2F | P2_1/m | Cs-F-O-S | 10 | # generated using pymatgen
data_CsSO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10171926
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.006881 | null | null | -0 | 4,046.877834 | 15.077447 |
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... | [
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55,
55,
16,
8,
9,
9
] | [
1,
1,
1
] | alex<agm004948129> | Cs6SOF2 | R3 | Cs-F-O-S | 10 | # generated using pymatgen
data_Cs6SOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80688908
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.043356 | null | null | -0.000006 | 5,525.398737 | 20.39097 |
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19,
19,
11,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-6686 | K2NaInF6 | Fm-3m | F-In-K-Na | 10 | # generated using pymatgen
data_K2NaInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17416226
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.011382 | 5.2445 | null | -0 | 2,954.992223 | 40.399654 |
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9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004938055> | K2NaInF6 | P2_1/c | F-In-K-Na | 20 | # generated using pymatgen
data_K2NaInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12411654
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000074 | 2,954.992223 | 36.918686 |
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49,
9,
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9,
9,
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9
] | [
1,
1,
1
] | alex<agm004957330> | KNa2InF6 | R3 | F-In-K-Na | 10 | # generated using pymatgen
data_KNa2InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93185098
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.01833 | null | null | -0 | 2,246.416148 | 39.325974 |
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1.6664501010... | [
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8
] | [
1,
1,
1
] | mp-6691 | Ba2Dy(CuO2)4 | Cmmm | Ba-Cu-Dy-O | 15 | # generated using pymatgen
data_Ba2Dy(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88624600
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 0 | null | -0.000001 | 1,929.285668 | 103.506805 |
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] | [
1,
1,
1
] | alex<agm005023459> | BaDyCuO3 | Cmcm | Ba-Cu-Dy-O | 12 | # generated using pymatgen
data_BaDyCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73833278
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 105.64869944
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.069931 | null | null | 0.000034 | 2,282.415979 | 78.396866 |
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4.2... | [
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8,
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8,
8,
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] | [
1,
1,
1
] | alex<agm002229877> | Ba2DyCuO6 | Fm-3m | Ba-Cu-Dy-O | 10 | # generated using pymatgen
data_Ba2DyCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87539467
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.091622 | null | null | -0.000005 | 2,143.085495 | 109.877388 |
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] | [
1,
1,
1
] | alex<agm002177350> | Ba2Dy(CuO2)3 | P4/mmm | Ba-Cu-Dy-O | 12 | # generated using pymatgen
data_Ba2Dy(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87750473
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.009113 | null | null | 0.000063 | 2,030.164341 | 92.547592 |
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1,
1
] | mp-6265 | Ba2TbSbO6 | Fm-3m | Ba-O-Sb-Tb | 10 | # generated using pymatgen
data_Ba2TbSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04208461
_cell_length_b 6.04208461
_cell_length_c 6.04208461
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 3.5072 | null | -0 | 2,435.541094 | 113.981842 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1043183 | MgCu3(NiO3)4 | Im-3 | Cu-Mg-Ni-O | 20 | # generated using pymatgen
data_MgCu3(NiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25417912
_cell_length_b 6.25417912
_cell_length_c 6.25417912
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.08485 | 0 | null | 0.015957 | 1,162.934967 | 132.235001 |
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56,
56,
65,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002175153> | Ba2TbSbO6 | R-3 | Ba-O-Sb-Tb | 10 | # generated using pymatgen
data_Ba2TbSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03865026
_cell_length_b 6.03865026
_cell_length_c 6.03865026
_cell_angle_alpha 60.04617897
_cell_angle_beta 60.04617897
_cell_angle_gamma 60.04617897
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.000209 | null | null | 0.000003 | 2,435.541094 | 113.478859 |
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8,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004673946> | Ba3TbSb2O9 | P-3m1 | Ba-O-Sb-Tb | 15 | # generated using pymatgen
data_Ba3TbSb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05123402
_cell_length_b 6.05123402
_cell_length_c 7.39992990
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.048502 | null | null | 0 | 2,441.714348 | 114.635345 |
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64,
83,
83,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-628631 | GdBi2IO4 | P4/mmm | Bi-Gd-I-O | 8 | # generated using pymatgen
data_GdBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97401300
_cell_length_b 3.97401300
_cell_length_c 9.70676600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.3081 | null | 0.045663 | 4,746.533048 | 58.317009 |
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78,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6829 | Ba3Y2Cu2PtO10 | C2/m | Ba-Cu-O-Pt-Y | 18 | # generated using pymatgen
data_Ba3Y2Cu2PtO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87598108
_cell_length_b 6.95310067
_cell_length_c 7.52979634
_cell_angle_alpha 104.04495540
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.99530147
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.008227 | 0 | null | null | 3,223.774596 | 101.732597 |
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6,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-644285 | KAlH2CO5 | Cmcm | Al-C-H-K-O | 20 | # generated using pymatgen
data_KAlH2CO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71464498
_cell_length_b 6.51494253
_cell_length_c 6.77381550
_cell_angle_alpha 118.74365284
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 5.0845 | null | null | 2,242.385148 | 37.862255 |
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30,
30,
30,
30,
30,
30,
30,
42
] | [
1,
1,
1
] | mp-644500 | Zn7Mo | Fm-3m | Mo-Zn | 8 | # generated using pymatgen
data_Zn7Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52899520
_cell_length_b 5.52899520
_cell_length_c 5.52899520
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0.012995 | 0 | 102.1068 | 0.00007 | 2,489.010894 | 96.258125 |
[
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] | [
30,
30,
30,
30,
30,
30,
42
] | [
1,
1,
1
] | mp-972048 | Zn6Mo | Fm-3m | Mo-Zn | 7 | # generated using pymatgen
data_Zn6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46262454
_cell_length_b 5.46262454
_cell_length_c 5.46262454
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0 | 0 | null | 0.000357 | 2,567.895183 | 94.145744 |
[
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3.7034291924999994,
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] | [
30,
30,
30,
30,
42,
42
] | [
1,
1,
1
] | alex<agm003198235> | Zn2Mo | Fd-3m | Mo-Zn | 6 | # generated using pymatgen
data_Zn2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93790559
_cell_length_b 4.93790559
_cell_length_c 4.93790559
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0.077462 | null | null | 0.000032 | 3,338.520361 | 141.976715 |
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30,
30,
30,
30,
42,
42,
42,
42
] | [
1,
1,
1
] | alex<agm003209647> | Zn2Mo | P6_3/mmc | Mo-Zn | 12 | # generated using pymatgen
data_Zn2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95201649
_cell_length_b 4.95201649
_cell_length_c 8.00542798
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06202 | null | null | -0.000001 | 3,338.520361 | 143.637726 |
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30,
30,
30,
30,
42,
42
] | [
1,
1,
1
] | alex<agm003198234> | Zn2Mo | Cmcm | Mo-Zn | 6 | # generated using pymatgen
data_Zn2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73228348
_cell_length_b 4.57075269
_cell_length_c 7.33389506
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.73563926
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.090298 | null | null | -0.000085 | 3,338.520361 | 128.671478 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-10350 | BaNdCuBO5 | P4bm | B-Ba-Cu-Nd-O | 18 | # generated using pymatgen
data_BaNdCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55492700
_cell_length_b 5.55492700
_cell_length_c 7.65796200
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | null | 2,110.330953 | 95.213676 |
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] | [
30,
30,
30,
30,
30,
42
] | [
1,
1,
1
] | alex<agm003198237> | Zn5Mo | Cmmm | Mo-Zn | 6 | # generated using pymatgen
data_Zn5Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81378671
_cell_length_b 3.88897312
_cell_length_c 6.11770293
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.16176302
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.060847 | null | null | 0.000001 | 2,671.176283 | 113.73275 |
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] | [
30,
30,
30,
30,
30,
42
] | [
1,
1,
1
] | alex<agm003198236> | Zn5Mo | Cm | Mo-Zn | 6 | # generated using pymatgen
data_Zn5Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.68117013
_cell_length_b 5.27787395
_cell_length_c 6.71844296
_cell_angle_alpha 104.33067795
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.71439559
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083789 | null | null | 0.000034 | 2,671.176283 | 100.877808 |
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] | [
30,
42,
42,
42
] | [
1,
1,
1
] | alex<agm003165332> | ZnMo3 | Cmmm | Mo-Zn | 4 | # generated using pymatgen
data_ZnMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70654772
_cell_length_b 2.70654772
_cell_length_c 8.89026010
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.98922948
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.093168 | null | null | 0 | 4,670.406733 | 211.106094 |
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4.97219621
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30,
30,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | alex<agm003261908> | ZnMo3 | Pm-3n | Mo-Zn | 8 | # generated using pymatgen
data_ZnMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97219621
_cell_length_b 4.97219621
_cell_length_c 4.97219621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0.053222 | null | null | -0 | 4,670.406733 | 201.262085 |
[
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0,
0,
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40,
40,
74,
74,
74,
74
] | [
1,
1,
1
] | mp-675 | ZrW2 | Fd-3m | W-Zr | 6 | # generated using pymatgen
data_ZrW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42217399
_cell_length_b 5.42217399
_cell_length_c 5.42217399
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | 0 | 0 | 215.191714 | -0 | 3,962.062654 | 216.713409 |
[
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40,
40,
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74,
74,
74,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | alex<agm002194583> | ZrW2 | P6_3/mmc | W-Zr | 12 | # generated using pymatgen
data_ZrW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45615796
_cell_length_b 5.45615796
_cell_length_c 8.75425765
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0.02998 | null | null | 0.000002 | 3,962.062654 | 215.33168 |
[
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1.9929078087603254,
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4.14007690433081,
8.521... | [
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0,
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55,
55,
11,
11,
82,
82,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | mp-630851 | Cs3NaPb4 | Cmcm | Cs-Na-Pb | 16 | # generated using pymatgen
data_Cs3NaPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38883800
_cell_length_b 9.63192930
_cell_length_c 11.36189600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.55434787
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0.4741 | null | -0.000002 | 3,115.245052 | 12.640165 |
[
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5.375757382717009,
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1.697671255399956,
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8.375298023238479,
1.3237075006827914,
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55,
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11,
11,
11,
11,
82,
82
] | [
1,
1,
1
] | alex<agm003407051> | Cs2Na2Pb | C2/c | Cs-Na-Pb | 10 | # generated using pymatgen
data_Cs2Na2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03499526
_cell_length_b 8.03499526
_cell_length_c 9.63711067
_cell_angle_alpha 76.55763684
_cell_angle_beta 76.55763684
_cell_angle_gamma 62.85700424
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062971 | null | null | -0 | 3,835.938063 | 11.598622 |
[
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4.231438980728619,
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5.313553220455197,
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2.630889040672538,
6.168366136074726,
2.1165527509909445,
5.177312050439079,
3.8620632225594... | [
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0,
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11,
11,
11,
11,
11,
11,
11,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003679997> | CsNa7Pb5 | Imm2 | Cs-Na-Pb | 13 | # generated using pymatgen
data_CsNa7Pb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97159084
_cell_length_b 8.70620905
_cell_length_c 8.70620905
_cell_angle_alpha 80.20540041
_cell_angle_beta 66.39803905
_cell_angle_gamma 66.39803905
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066553 | null | null | 0 | 2,062.435793 | 16.750605 |
[
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3.1269883812213712,
6.731592765674672,
6.994362860723595,
3.4776832115280825,
1.1390422322116005,
5... | [
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0,
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55,
11,
11,
11,
11,
11,
82,
82
] | [
1,
1,
1
] | alex<agm003476556> | CsNa5Pb2 | Immm | Cs-Na-Pb | 8 | # generated using pymatgen
data_CsNa5Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05631283
_cell_length_b 8.54528592
_cell_length_c 8.54528592
_cell_angle_alpha 70.76484852
_cell_angle_beta 72.79125025
_cell_angle_gamma 72.79125025
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07666 | null | null | 0 | 2,417.239327 | 10.701324 |
[
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4.185010069999999,
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0,
0
] | [
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3.4170464133031038,
2.0925050349999994,
0,
0,
4.18501007
] | [
28,
28,
28,
51
] | [
1,
1,
1
] | mp-10260 | Ni3Sb | Fm-3m | Ni-Sb | 4 | # generated using pymatgen
data_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18501007
_cell_length_b 4.18501007
_cell_length_c 4.18501007
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.04392 | 0 | 165.117112 | -0 | 2,276.738667 | 163.564972 |
[
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6.968471401552075,
1.813321334024288,
5.966052317152579,
-0.4042509216340141,
1.57018934023008,
1.209136795038924,
9.318266035648893,... | [
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0,
4.441080455159033e-16,
-6.212994649163252e-16,
10.146590271560715,
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0,
0,
13.23406954
] | [
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55,
55,
55,
55,
55,
55,
55,
11,
11,
11,
11,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003619375> | Cs2NaPb | P2_1/c | Cs-Na-Pb | 16 | # generated using pymatgen
data_Cs2NaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25283479
_cell_length_b 11.07814261
_cell_length_c 13.23406954
_cell_angle_alpha 113.66459681
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.077441 | null | null | 0.00071 | 3,990.559721 | 9.538981 |
[
3.5195605650514903,
3.8279940614204793,
0.9311646207206185,
1.975174072638921,
2.1482666601655365,
6.822810767633284,
4.670862203375029,
5.0801889740946695,
4.908086616387003,
0.8238724343153828,
0.8960717474913464,
2.8458887719668993,
2.496054751661998,
5.976260721586016,
8.622080186544... | [
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0,
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-0.5026251343664168,
5.976260721586016,
-1.7362095956370753,
0,
0,
11.226394580371945
] | [
55,
55,
11,
11,
11,
11,
82
] | [
1,
1,
1
] | alex<agm001079792> | Cs2Na4Pb | I4/mmm | Cs-Na-Pb | 7 | # generated using pymatgen
data_Cs2Na4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24361658
_cell_length_b 6.24361658
_cell_length_c 11.22639458
_cell_angle_alpha 106.14550028
_cell_angle_beta 106.14550028
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.090203 | null | null | -0 | 3,564.445952 | 8.726901 |
[
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6.650620678630497,
5.9733388084236045,
4.021706786323071,
2.501667507583071,
2.10711699463247,
5.037228066707579,
4.220364723326293,
6.150540851300945,
0.6142245622608011,
4.931923462887275,
1.929914951755128,
4.646636434273907,
6.17833469374291,
-3.703690745749904,
... | [
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0,
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9.152288186213568,
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0,
0,
13.390109912059144
] | [
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55,
55,
55,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003314515> | Cs2Na5Pb2 | Ima2 | Cs-Na-Pb | 18 | # generated using pymatgen
data_Cs2Na5Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52335947
_cell_length_b 9.89952455
_cell_length_c 13.39010991
_cell_angle_alpha 111.69453152
_cell_angle_beta 104.09844679
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.069508 | null | null | 0.00244 | 3,016.072991 | 9.028719 |
[
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0,
0,
3.148598107507784,
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5.296885687811057,
4.707448769566994,
3.256743289069358,
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6.205867067612903,
... | [
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] | [
55,
11,
11,
11,
11,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003594120> | Cs(NaPb)4 | I4/mmm | Cs-Na-Pb | 9 | # generated using pymatgen
data_Cs(NaPb)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97382481
_cell_length_b 8.26137325
_cell_length_c 8.26137325
_cell_angle_alpha 84.80081464
_cell_angle_beta 72.48058609
_cell_angle_gamma 72.48058609
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.07311 | null | null | 0 | 2,216.314762 | 16.035048 |
[
6.690165906178999,
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0.8656588860868596,
1.2485300198544191,
5.800912495032291,
8.606641080024776,
11.535172146897... | [
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003302807> | Cs2Na2Pb15 | R-3m | Cs-Na-Pb | 19 | # generated using pymatgen
data_Cs2Na2Pb15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90090535
_cell_length_b 8.90090535
_cell_length_c 8.90090535
_cell_angle_alpha 78.62069340
_cell_angle_beta 78.62069340
_cell_angle_gamma 78.62069340
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.056444 | null | null | -0.000051 | 2,108.975773 | 23.911816 |
[
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4.0... | [
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] | [
38,
38,
12,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-644225 | Sr2MgH6 | P-3m1 | H-Mg-Sr | 9 | # generated using pymatgen
data_Sr2MgH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20671300
_cell_length_b 5.49243850
_cell_length_c 5.49243850
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00621 | 2.7075 | 44.799987 | 0 | 2,695.494751 | 44.706589 |
[
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1.0978980442308648,
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2.344602840884688,
3.3378441392226317,
4.0609712439... | [
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2.7163262450000003,
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5.43265249
] | [
38,
38,
12,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm002216120> | Sr2MgH6 | Fm-3m | H-Mg-Sr | 9 | # generated using pymatgen
data_Sr2MgH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43265249
_cell_length_b 5.43265249
_cell_length_c 5.43265249
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.065416 | null | null | -0 | 2,695.494751 | 44.908665 |
[
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0,
0,
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1.69938654071406e-16,
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2.775308835,
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0
] | [
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5.55061767,
3.39877308142812e-16,
0,
0,
5.55061767
] | [
38,
38,
38,
12,
1
] | [
1,
1,
1
] | alex<agm002488508> | Sr3MgH | Pm-3m | H-Mg-Sr | 5 | # generated using pymatgen
data_Sr3MgH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55061767
_cell_length_b 5.55061767
_cell_length_c 5.55061767
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.090805 | null | null | -0.000003 | 2,788.40562 | 21.242409 |
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] | [
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1,
1
] | alex<agm002925851> | Sr2MgH2 | I4/mmm | H-Mg-Sr | 5 | # generated using pymatgen
data_Sr2MgH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14020664
_cell_length_b 4.14020664
_cell_length_c 7.88659844
_cell_angle_alpha 105.21748565
_cell_angle_beta 105.21748565
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.073193 | null | null | 0.000108 | 2,695.494751 | 32.201893 |
[
3.1433634268600676,
1.3505017251770528,
2.2265129624600006,
5.313406573264187,
5.924066273104916,
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1.833603573264187,
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1.3505017251770528,
3.1060690375400006,
0.8300957600089052,
2.7460766736714604,
9.7965823786... | [
6.959606,
0,
4.261529605613357e-16,
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10.665164
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82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-624190 | GePbS3 | P2_1/c | Ge-Pb-S | 20 | # generated using pymatgen
data_GePbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95960600
_cell_length_b 7.53990696
_cell_length_c 10.66516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.24533816
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.7579 | null | 0.000002 | 1,614.666188 | 12.368166 |
[
2.1289514999999994,
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0.7705658170430001,
1.332217890432,
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3.083931032028,
2.663232,... | [
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4.531967,
2.7750294401957165e-16,
0,
0,
5.326464
] | [
28,
28,
28,
28,
28,
28,
51,
51
] | [
1,
1,
1
] | mp-672371 | Ni3Sb | Pmmn | Ni-Sb | 8 | # generated using pymatgen
data_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25790300
_cell_length_b 4.53196700
_cell_length_c 5.32646400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.000765 | 0 | 164.585126 | 0.00002 | 2,276.738667 | 165.116287 |
[
2.902018499578029,
2.3129858119647606,
5.500849483218697,
3.0237539156647,
4.747887630351398,
3.5136071326102143,
3.4286358126269216,
1.344940839719294,
1.8579441517961994,
2.4971366026158073,
5.715932602596864,
7.156512464032712,
1.7190660442817516,
2.8315393231353054,
3.574698106016809... | [
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0,
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] | [
32,
32,
82,
82,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003704950> | GePbS3 | C2/m | Ge-Pb-S | 10 | # generated using pymatgen
data_GePbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58320317
_cell_length_b 7.21790096
_cell_length_c 7.21790096
_cell_angle_alpha 78.36907031
_cell_angle_beta 86.49452899
_cell_angle_gamma 86.49452899
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063116 | null | null | 0.000009 | 1,614.666188 | 15.271812 |
[
0.9862441524999997,
3.032556616818288,
6.724656394425334,
2.9587324574999996,
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2.9587324574999996,
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1.076200063181712,
13.458164119425334,
2.9587324575,
3.5543028107211407,
1.9824952354727314... | [
3.94497661,
0,
2.415601489073838e-16,
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5.031775716637306e-16,
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0,
13.46701545
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32,
32,
32,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003615299> | GePbS2 | Pnma | Ge-Pb-S | 16 | # generated using pymatgen
data_GePbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94497661
_cell_length_b 8.21751336
_cell_length_c 13.46701545
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.090841 | null | null | 0.000061 | 1,671.965578 | 20.726322 |
[
5.755665925096412,
0,
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0.02603702839074618,
4.073980049844464,
6.177606965160152,
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4.073980... | [
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6.197196817765629,
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0,
8.24351781
] | [
32,
32,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003416850> | GePb2S3 | C2/c | Ge-Pb-S | 12 | # generated using pymatgen
data_GePb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95866137
_cell_length_b 7.18046177
_cell_length_c 8.24351781
_cell_angle_alpha 106.73998773
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.51439686
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.063731 | null | null | 0.000026 | 1,680.507857 | 37.603218 |
[
0,
0,
0,
1.330701882374397,
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2.30484327,
3.992105647123192,
2.82284497429392,
6.914529809999999,
2.661403764748795,
1.8818966495292806,
4.60968654
] | [
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2.3048432699999997,
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3.7637932990585603,
2.3048432699999997,
0,
0,
4.60968654
] | [
3,
49,
49,
44
] | [
1,
1,
1
] | mp-672340 | LiIn2Ru | Fm-3m | In-Li-Ru | 4 | # generated using pymatgen
data_LiIn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60968654
_cell_length_b 4.60968654
_cell_length_c 4.60968654
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.041163 | 0 | 101.967918 | null | 3,841.243073 | 107.338089 |
[
1.66785236,
1.66785236,
2.042530054124359e-16,
0,
0,
4.686817244603612,
0,
0,
1.6176323753963884,
1.66785236,
1.66785236,
3.15222481
] | [
3.33570472,
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2.042530054124359e-16,
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3.33570472,
2.042530054124359e-16,
0,
0,
6.30444962
] | [
3,
49,
49,
44
] | [
1,
1,
1
] | alex<agm003180035> | LiIn2Ru | P4/mmm | In-Li-Ru | 4 | # generated using pymatgen
data_LiIn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33570472
_cell_length_b 3.33570472
_cell_length_c 6.30444962
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.041511 | null | null | -0.000001 | 3,841.243073 | 83.738922 |
[
1.6364948899999998,
2.300329405,
2.3003294050000003,
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2.300329405,
1.4085455214088927e-16,
0,
0,
2.300329405,
1.63649489,
0,
1.00206411442975e-16
] | [
3.27298978,
0,
2.0041282288595e-16,
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4.60065881,
2.8170910428177854e-16,
0,
0,
4.60065881
] | [
3,
49,
49,
44
] | [
1,
1,
1
] | alex<agm003180034> | LiIn2Ru | P4/mmm | In-Li-Ru | 4 | # generated using pymatgen
data_LiIn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27298978
_cell_length_b 4.60065881
_cell_length_c 4.60065881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077104 | null | null | -0.000051 | 3,841.243073 | 102.764572 |
[
1.284578031571108,
8.31367458254233,
14.317574025012972,
1.7647121689424132,
3.9942394427361734,
12.201527220124452,
2.831500171974714,
4.6420389006416185,
7.499980267323622,
3.3121254451494124,
0.06112896966107126,
5.381768829288471,
5.121069438732669,
6.3703775996956296,
7.398875204767... | [
4.311292972201185,
0,
0.9782387726309539,
1.252812755303605,
8.456286041300137,
4.468087329896769,
0,
0,
9.98948249
] | [
82,
82,
82,
82,
34,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-630927 | Pb4SeBr6 | Cm | Br-Pb-Se | 11 | # generated using pymatgen
data_Pb4SeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42088206
_cell_length_b 9.64583422
_cell_length_c 9.98948249
_cell_angle_alpha 62.40529111
_cell_angle_beta 77.21596151
_cell_angle_gamma 76.75236738
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.086129 | 1.9784 | null | null | 3,568.300672 | 6.775935 |
[
0.007677729792310831,
0.05408252083282452,
9.756408216980509,
2.7029483514853254,
3.96278618274071,
7.8389298874586855,
2.2490505897402455,
8.389448470504652,
9.810489909896582,
3.794791004935146,
4.029856916210295,
3.0963786492617245,
0.3473390212147331,
2.4466828553554514,
8.2810480924... | [
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0,
0.9855270950975537,
1.2239287922421467,
8.62144881298394,
4.473473822443558,
0,
0,
9.78975737
] | [
82,
82,
82,
82,
34,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-655489 | Pb4SeBr6 | Imm2 | Br-Pb-Se | 11 | # generated using pymatgen
data_Pb4SeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39273745
_cell_length_b 9.78975737
_cell_length_c 9.78975737
_cell_angle_alpha 62.80923821
_cell_angle_beta 77.03512107
_cell_angle_gamma 77.03512107
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095398 | 1.9666 | null | null | 3,568.300672 | 6.602407 |
[
4.22499950645563,
2.8802606285164774,
6.995369450933781,
0,
0,
0,
4.960035690428716,
0.2944804964993031,
8.48994967869442,
4.234524291269302,
4.509382124175453,
9.60423502311888,
7.233137084822122,
3.4667242051293083,
6.735608176022153,
4.215474721641959,
1.251139132857502,
4.38650... | [
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0,
3.210529315933782,
2.2614723449716285,
5.760521257032955,
3.210529315933781,
0,
0,
7.56968027
] | [
82,
34,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003762760> | PbSeBr6 | R-3 | Br-Pb-Se | 8 | # generated using pymatgen
data_PbSeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97175450
_cell_length_b 6.97175450
_cell_length_c 7.56968027
_cell_angle_alpha 62.58028699
_cell_angle_beta 62.58028699
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06687 | null | null | 0 | 5,004.035612 | 3.969887 |
[
7.745316046647031,
3.3073524606427624,
13.37845863597987,
8.766774122999768,
6.205453584061291,
11.59946868301969,
5.693930696577592,
6.205453584061291,
13.37845863597987,
3.2963633821668568,
2.333290407308498,
5.6937975018552205,
8.76049658360816,
6.201010104764324,
15.131976599609748,
... | [
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3.81549486729255,
2.2089400898593,
6.2672486558075535,
3.8154948672925504,
0,
0,
7.66262508
] | [
49,
49,
49,
49,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-675124 | In4SnS8 | R3m | In-S-Sn | 13 | # generated using pymatgen
data_In4SnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66262508
_cell_length_b 7.66262508
_cell_length_c 7.66262508
_cell_angle_alpha 60.13647682
_cell_angle_beta 60.13647682
_cell_angle_gamma 60.13647682
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013726 | 0.2407 | null | -0.000001 | 1,635.706086 | 33.644363 |
[
-1.1407223663251847e-16,
1.862941,
1.8629410000000002,
1.862941,
0,
1.8629410000000002,
1.8629409999999997,
1.862941,
2.2814447326503694e-16,
0,
0,
0
] | [
3.725882,
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2.2814447326503694e-16,
-2.2814447326503694e-16,
3.725882,
2.2814447326503694e-16,
0,
0,
3.725882
] | [
28,
28,
28,
51
] | [
1,
1,
1
] | mp-976847 | Ni3Sb | Pm-3m | Ni-Sb | 4 | # generated using pymatgen
data_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72588200
_cell_length_b 3.72588200
_cell_length_c 3.72588200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.008295 | 0 | null | 0.000532 | 2,276.738667 | 154.173065 |
[
0.12324259240734901,
2.6299309038080714,
5.760474030737852,
1.1887520674584773,
4.375441292002166,
2.188063269640658,
2.985921065017672,
0.8844205156139777,
1.049379386628768,
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5.259861807616144,
4.5659609416645495,
1.5576563402817596,
1.7566421493292599,
3.402823463... | [
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0,
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5.259861807616144,
-2.3859859645514914,
0,
0,
7.099085650252484
] | [
49,
50,
50,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003424498> | InSn2S3 | Immm | In-S-Sn | 6 | # generated using pymatgen
data_InSn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09874315
_cell_length_b 5.82036403
_cell_length_c 7.09908565
_cell_angle_alpha 114.20091394
_cell_angle_beta 106.77900953
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.085866 | null | null | -0 | 1,573.708893 | 37.866436 |
[
0.015165095962984687,
0,
7.144321192537979,
5.880438831214554,
3.9049604534175706,
8.349615836073175,
3.750522945089955,
1.3002407007269863,
5.961577265820873,
4.281363395447273,
5.212384319036355,
4.77786064601346,
2.151447509322673,
2.6076645663457705,
2.389822075761157,
3.1769600615... | [
5.329800994954535,
0,
2.3901612750584857,
2.6649004965971126,
6.512625019763341,
1.1950806363396402,
0,
0,
7.137520371055603
] | [
49,
50,
50,
50,
50,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003659585> | InSn4S5 | I4/m | In-S-Sn | 10 | # generated using pymatgen
data_InSn4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84120275
_cell_length_b 7.13752037
_cell_length_c 7.13752037
_cell_angle_alpha 80.36120139
_cell_angle_beta 65.84604314
_cell_angle_gamma 65.84604314
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07115 | null | null | -0.000067 | 1,532.974747 | 34.753838 |
[
2.642766928064,
3.4995435,
6.3604635,
3.586545071936,
0,
2.196125471172068e-16,
1.0373735566720002,
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1.0373735566720002,
0,
3.0010574932050003,
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3.4995435,
9.361520993205,
5.1919384433280005,
3.4995435,
3.3594060067950005,
2.05343040768,
3.4... | [
6.229312,
0,
3.8143535008450987e-16,
-4.285704745751926e-16,
6.999087,
4.285704745751926e-16,
0,
0,
12.720927
] | [
37,
37,
37,
37,
37,
37,
32,
32,
32,
32,
32,
32,
32,
32,
79,
79
] | [
1,
1,
1
] | mp-668048 | Rb3Ge4Au | Pmmn | Au-Ge-Rb | 16 | # generated using pymatgen
data_Rb3Ge4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22931200
_cell_length_b 6.99908700
_cell_length_c 12.72092700
_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 | -0.000006 | 3,074.820298 | 13.081779 |
[
3.8394859413776494,
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7.007515454190196,
5.626223101786316,
0.5245475781239132,
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5.25002307628256,
4.18982303983197,
4.425482796318947,
1.3645924425393188,
2.9849859098667446,
4.519978258670856,
1.3247898794715818,
0.42400375834107407,
4.59283817281253... | [
5.905289399081319,
0,
3.225997147778858,
2.646384720709562,
6.1256073303954865,
2.1736171166692455,
0,
0,
7.01790771
] | [
37,
37,
37,
32,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003558962> | Rb3GeAu4 | Imm2 | Au-Ge-Rb | 8 | # generated using pymatgen
data_Rb3GeAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72900442
_cell_length_b 7.01790771
_cell_length_c 7.01790771
_cell_angle_alpha 71.95737884
_cell_angle_beta 61.35268677
_cell_angle_gamma 61.35268677
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.050411 | null | null | 0 | 2,206.358069 | 30.508152 |
[
0,
0,
0,
2.3880897569081827,
2.767364505947133,
-0.31848279069448826,
1.350082174642987,
1.564501283677073,
3.529179803882941,
3.1240483891247672,
1.0829664474060514,
1.6053485069781295,
0.6141235424264028,
3.248899342218154,
1.6053485062103237
] | [
4.3790108124739495,
0,
-1.6751836872540644,
-0.6408388809227792,
4.331865789624206,
-1.6751836887896763,
0,
0,
6.561064389232194
] | [
37,
32,
32,
79,
79
] | [
1,
1,
1
] | alex<agm002923012> | Rb(GeAu)2 | I4/mmm | Au-Ge-Rb | 5 | # generated using pymatgen
data_Rb(GeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68849401
_cell_length_b 4.68849401
_cell_length_c 6.56106439
_cell_angle_alpha 110.93427292
_cell_angle_beta 110.93427292
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.095464 | null | null | 0 | 1,893.401681 | 55.732929 |
[
0,
0,
0,
2.705114691520522,
2.38385872,
0.6323361788315568,
1.778644051845283,
2.38385872,
5.310813277384794,
3.6526965711878496,
2.38385872,
3.4616996394950115,
3.0633981324011286,
0,
1.702126707557551,
0.8310621721779556,
2.38385872,
2.48144981672134,
1.4203606109646763,
0,
... | [
4.483758743365805,
0,
-1.5016553037836498,
-2.9193849510675067e-16,
4.76771744,
2.9193849510675067e-16,
0,
0,
7.44480476
] | [
37,
32,
32,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003456039> | Rb(GeAu2)2 | Cmmm | Au-Ge-Rb | 7 | # generated using pymatgen
data_Rb(GeAu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72853689
_cell_length_b 4.76771744
_cell_length_c 7.44480476
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.51620917
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.07261 | null | null | -0 | 1,547.892488 | 60.97361 |
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