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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1.83267286... | [
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11,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004669596> | Cs3NaCo2F8 | P-3m1 | Co-Cs-F-Na | 14 | # generated using pymatgen
data_Cs3NaCo2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34856502
_cell_length_b 6.34856502
_cell_length_c 8.28309524
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.022735 | null | null | 0.020755 | 4,265.738644 | 23.556387 |
[
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0,
0,
5.165133001204162,
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... | [
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-561567 | Cs4CdNi3F12 | R-3m | Cd-Cs-F-Ni | 20 | # generated using pymatgen
data_Cs4CdNi3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30080350
_cell_length_b 6.30080350
_cell_length_c 10.78215629
_cell_angle_alpha 73.01108908
_cell_angle_beta 73.01108908
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 4.4602 | null | 0.017195 | 3,761.072273 | 34.610256 |
[
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3.5818819995863715,
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2.731616211639718,
3.7352304602535558,
4.7312980... | [
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55,
55,
48,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004927195> | Cs2CdNiF6 | Fm-3m | Cd-Cs-F-Ni | 10 | # generated using pymatgen
data_Cs2CdNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20400161
_cell_length_b 6.20400161
_cell_length_c 6.20400161
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.024997 | null | null | 0.011845 | 3,630.43143 | 53.468197 |
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0,
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28,
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9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004676354> | Cs3CdNi2F9 | P-3m1 | Cd-Cs-F-Ni | 15 | # generated using pymatgen
data_Cs3CdNi2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12877608
_cell_length_b 6.12877608
_cell_length_c 7.51931042
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.044278 | null | null | 0.016378 | 3,716.062387 | 58.532749 |
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3.013213283329864,
3.4025280... | [
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9,
9,
9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005070909> | CsCdNiF6 | Imma | Cd-Cs-F-Ni | 18 | # generated using pymatgen
data_CsCdNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37186894
_cell_length_b 7.37186894
_cell_length_c 7.37186894
_cell_angle_alpha 94.40974639
_cell_angle_beta 116.54047059
_cell_angle_gamma 118.44282340
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.038853 | null | null | 0.020463 | 2,877.014259 | 31.09984 |
[
5.456920651151911,
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3.00041675826438,
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2.818783432389... | [
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17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-558663 | Ca2CuTe4(ClO5)2 | P-1 | Ca-Cl-Cu-O-Te | 19 | # generated using pymatgen
data_Ca2CuTe4(ClO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43945400
_cell_length_b 7.33398346
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_cell_angle_alpha 72.28942942
_cell_angle_beta 79.24064201
_cell_angle_gamma 77.87802752
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.055119 | 0.5422 | null | null | 3,280.070554 | 46.591846 |
[
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2.8737733119428386,
10.000924745724994,
1.8223223513225761,
1.4355916917877982,
3.3330689015525143,
3.0384... | [
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | mp-568643 | RbC8 | Fddd | C-Rb | 18 | # generated using pymatgen
data_RbC8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97328600
_cell_length_b 4.97534121
_cell_length_c 11.75634222
_cell_angle_alpha 83.93170535
_cell_angle_beta 77.78884873
_cell_angle_gamma 60.01366358
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0 | 0 | null | -0.000013 | 3,089.171561 | 124.034111 |
[
0,
0,
0,
2.3374655941430875,
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0.8264188862044098,
2.024304585,
3.5061983912146304,
2.4792566586132283,
6.072913754999998
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2.0243045849999994,
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0,
0,
4.048609169999999
] | [
24,
31,
27,
27
] | [
1,
1,
1
] | mp-567981 | CrGaCo2 | Fm-3m | Co-Cr-Ga | 4 | # generated using pymatgen
data_CrGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04860917
_cell_length_b 4.04860917
_cell_length_c 4.04860917
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021577 | 0 | 198.471793 | 0.064106 | 2,771.023249 | 205.315308 |
[
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4.652111538327371,
5.5418668425,
2.430398904046038,
4.1619935602663825,
3.303063179900619,
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1.4866718553221727,
4.086092610099382,
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1.4866718553221727,
6.9976... | [
4.86079776,
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2.976380209043312e-16,
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5.648665415588555,
3.7653786629468645e-16,
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0,
7.38915579
] | [
57,
57,
12,
12,
12,
12,
13,
13
] | [
1,
1,
1
] | alex<agm002219730> | LaMg2Al | Cmcm | Al-La-Mg | 8 | # generated using pymatgen
data_LaMg2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86079776
_cell_length_b 6.14933002
_cell_length_c 7.38915579
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.28031099
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088077 | null | null | 0 | 2,246.621054 | 39.463142 |
[
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2.320033605126761,
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0,
4.231889417618728
] | [
24,
31,
27,
27
] | [
1,
1,
1
] | alex<agm002207146> | CrGaCo2 | I4/mmm | Co-Cr-Ga | 4 | # generated using pymatgen
data_CrGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76198346
_cell_length_b 3.76198346
_cell_length_c 4.23188942
_cell_angle_alpha 116.39009714
_cell_angle_beta 116.39009714
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.041883 | null | null | 0.041249 | 2,771.023249 | 208.89975 |
[
1.303571285,
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0,
5.008510250756687,
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0,
6.75872501
] | [
24,
31,
27,
27
] | [
1,
1,
1
] | alex<agm001137203> | CrGaCo2 | P4/mmm | Co-Cr-Ga | 4 | # generated using pymatgen
data_CrGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60714257
_cell_length_b 2.60714257
_cell_length_c 6.75872501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.048669 | null | null | 0.000071 | 2,771.023249 | 218.134979 |
[
1.4189932649999997,
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0,
0,
4.08049153
] | [
24,
31,
27,
27
] | [
1,
1,
1
] | alex<agm001202808> | CrGaCo2 | P4/mmm | Co-Cr-Ga | 4 | # generated using pymatgen
data_CrGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83798653
_cell_length_b 4.08049153
_cell_length_c 4.08049153
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079213 | null | null | 0.064677 | 2,771.023249 | 201.147537 |
[
2.0423132798231824,
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2.1815808362240148,
1.589156635523181,
6.706240893877896,
5.306126687111709,
3.8506422126924464,
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3.777482842345... | [
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] | [
37,
37,
37,
79,
53,
53
] | [
1,
1,
1
] | alex<agm003418849> | Rb3AuI2 | Immm | Au-I-Rb | 6 | # generated using pymatgen
data_Rb3AuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20997002
_cell_length_b 7.41300237
_cell_length_c 9.07964829
_cell_angle_alpha 114.09311641
_cell_angle_beta 106.67267767
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.016981 | null | null | 0 | 4,176.693964 | 12.812091 |
[
2.7530365049682204,
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2.7953572445568975,
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0.042831523... | [
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] | [
37,
37,
79,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003471071> | Rb2AuI5 | I4mm | Au-I-Rb | 8 | # generated using pymatgen
data_Rb2AuI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86413861
_cell_length_b 7.86413861
_cell_length_c 7.86413861
_cell_angle_alpha 104.16375165
_cell_angle_beta 112.18837920
_cell_angle_gamma 112.18837920
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.013479 | null | null | -0 | 4,257.963935 | 6.471955 |
[
5.37120291650092,
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0,
0,
3.5968894400018243,
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8.97979351
] | [
37,
37,
79,
53
] | [
1,
1,
1
] | alex<agm003616336> | Rb2AuI | R-3m | Au-I-Rb | 4 | # generated using pymatgen
data_Rb2AuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16210209
_cell_length_b 5.16210209
_cell_length_c 8.97979351
_cell_angle_alpha 73.29591705
_cell_angle_beta 73.29591705
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023005 | null | null | 0.000006 | 3,701.893792 | 9.896904 |
[
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0,
1.3410823285566962e-16,
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] | [
37,
37,
79,
53
] | [
1,
1,
1
] | alex<agm001220697> | Rb2AuI | P4/mmm | Au-I-Rb | 4 | # generated using pymatgen
data_Rb2AuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38030730
_cell_length_b 6.17863803
_cell_length_c 6.17863803
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.049693 | null | null | 0 | 3,701.893792 | 8.913913 |
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4.35274443,
2.6652872668529857e-16,
0,
0,
8.72094394
] | [
37,
37,
79,
53
] | [
1,
1,
1
] | alex<agm001138303> | Rb2AuI | P4/mmm | Au-I-Rb | 4 | # generated using pymatgen
data_Rb2AuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35274443
_cell_length_b 4.35274443
_cell_length_c 8.72094394
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047789 | null | null | 0.00001 | 3,701.893792 | 9.229761 |
[
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11.10612661081339,
3.5498247085443615,
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0,
9.27471204
] | [
37,
37,
79,
53
] | [
1,
1,
1
] | alex<agm005118060> | Rb2AuI | R3m | Au-I-Rb | 4 | # generated using pymatgen
data_Rb2AuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05914226
_cell_length_b 5.05914226
_cell_length_c 9.27471204
_cell_angle_alpha 74.17271073
_cell_angle_beta 74.17271073
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039426 | null | null | 0 | 3,701.893792 | 10.283072 |
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6.1644064499999995
] | [
37,
37,
79,
53
] | [
1,
1,
1
] | alex<agm002725510> | Rb2AuI | Fm-3m | Au-I-Rb | 4 | # generated using pymatgen
data_Rb2AuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16440645
_cell_length_b 6.16440645
_cell_length_c 6.16440645
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.04999 | null | null | 0.000002 | 3,701.893792 | 8.592192 |
[
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... | [
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] | [
57,
57,
12,
12,
13,
13
] | [
1,
1,
1
] | alex<agm003097775> | LaMgAl | Imma | Al-La-Mg | 6 | # generated using pymatgen
data_LaMgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85007125
_cell_length_b 5.94762490
_cell_length_c 5.94762490
_cell_angle_alpha 61.31849203
_cell_angle_beta 60.54111056
_cell_angle_gamma 60.54111056
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039219 | null | null | 0.000004 | 2,469.825094 | 43.320869 |
[
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8.0979... | [
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37,
37,
79,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002180107> | Rb2AuI6 | Fm-3m | Au-I-Rb | 9 | # generated using pymatgen
data_Rb2AuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09792485
_cell_length_b 8.09792485
_cell_length_c 8.09792485
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080646 | null | null | -0 | 4,318.873377 | 9.648747 |
[
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37,
37,
37,
37,
37,
79,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003653069> | Rb5AuI4 | I4/mmm | Au-I-Rb | 10 | # generated using pymatgen
data_Rb5AuI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27142835
_cell_length_b 5.27142835
_cell_length_c 18.96478024
_cell_angle_alpha 97.98879405
_cell_angle_beta 97.98879405
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.01118 | null | null | -0 | 4,591.800265 | 14.272938 |
[
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0,
8.78822786
] | [
37,
79,
53,
53
] | [
1,
1,
1
] | alex<agm001955300> | RbAuI2 | R-3m | Au-I-Rb | 4 | # generated using pymatgen
data_RbAuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04420794
_cell_length_b 6.04420794
_cell_length_c 8.78822786
_cell_angle_alpha 69.88650148
_cell_angle_beta 69.88650148
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.014744 | null | null | 0.000036 | 3,595.487811 | 9.532527 |
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] | [
37,
79,
53,
53
] | [
1,
1,
1
] | alex<agm003615504> | RbAuI2 | C2/m | Au-I-Rb | 4 | # generated using pymatgen
data_RbAuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78744979
_cell_length_b 5.78744979
_cell_length_c 7.77187841
_cell_angle_alpha 96.56412479
_cell_angle_beta 111.20194982
_cell_angle_gamma 111.15088247
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.011755 | null | null | 0.000023 | 3,595.487811 | 5.670346 |
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] | [
37,
37,
79,
79,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002180220> | RbAuI4 | P2_1/c | Au-I-Rb | 12 | # generated using pymatgen
data_RbAuI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84750378
_cell_length_b 8.14574334
_cell_length_c 9.99297576
_cell_angle_alpha 100.53717195
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000325 | null | null | -0.000007 | 3,982.444448 | 7.656275 |
[
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2.5745175367253332,... | [
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0,
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] | [
37,
79,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003736342> | RbAuI4 | Immm | Au-I-Rb | 6 | # generated using pymatgen
data_RbAuI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05591828
_cell_length_b 8.28042261
_cell_length_c 8.63223621
_cell_angle_alpha 118.09835323
_cell_angle_beta 107.02871949
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.007772 | null | null | 0.000045 | 3,982.444448 | 5.266042 |
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... | [
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37,
37,
37,
79,
79,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003348244> | Rb3(AuI3)2 | I4/mmm | Au-I-Rb | 11 | # generated using pymatgen
data_Rb3(AuI3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64439788
_cell_length_b 5.64439788
_cell_length_c 15.77858213
_cell_angle_alpha 100.30351912
_cell_angle_beta 100.30351912
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.060452 | null | null | -0 | 3,957.605389 | 9.787337 |
[
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12.6... | [
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] | [
37,
37,
37,
37,
37,
79,
79,
79,
79,
53
] | [
1,
1,
1
] | alex<agm003644904> | Rb5Au4I | P4/mmm | Au-I-Rb | 10 | # generated using pymatgen
data_Rb5Au4I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25805410
_cell_length_b 4.25805410
_cell_length_c 21.23688702
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.036629 | null | null | -0 | 2,951.35457 | 16.340836 |
[
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2.888182114614... | [
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003496547> | Rb(AuI3)2 | C2/c | Au-I-Rb | 18 | # generated using pymatgen
data_Rb(AuI3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07266246
_cell_length_b 11.02546352
_cell_length_c 12.39794948
_cell_angle_alpha 63.59913697
_cell_angle_beta 85.22620606
_cell_angle_gamma 79.21269740
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.05435 | null | null | -0 | 3,676.246477 | 5.291406 |
[
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2.829545260263613,... | [
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37,
37,
79,
79,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003350815> | Rb3Au2I7 | Cmmm | Au-I-Rb | 12 | # generated using pymatgen
data_Rb3Au2I7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82195364
_cell_length_b 5.91247567
_cell_length_c 14.89902055
_cell_angle_alpha 101.44447880
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.06159 | null | null | 0 | 4,027.08344 | 9.459695 |
[
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2.363662494999999,
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2.909598067153823... | [
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] | [
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57,
57,
12,
12,
12,
13,
13,
13
] | [
1,
1,
1
] | alex<agm002160174> | LaMgAl | P-62m | Al-La-Mg | 9 | # generated using pymatgen
data_LaMgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72732499
_cell_length_b 7.65808700
_cell_length_c 7.65808700
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.042681 | null | null | -0.000019 | 2,469.825094 | 45.080612 |
[
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-0.870248317695... | [
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] | [
37,
37,
79,
79,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003314348> | Rb2Au2I5 | C2/m | Au-I-Rb | 9 | # generated using pymatgen
data_Rb2Au2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80568232
_cell_length_b 7.73641093
_cell_length_c 10.29957512
_cell_angle_alpha 106.87589024
_cell_angle_beta 106.37010404
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.06222 | null | null | -0.000011 | 3,722.934131 | 6.202793 |
[
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] | [
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] | [
55,
48,
17,
17,
17
] | [
1,
1,
1
] | mp-568544 | CsCdCl3 | Pm-3m | Cd-Cl-Cs | 5 | # generated using pymatgen
data_CsCdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32984200
_cell_length_b 5.32984200
_cell_length_c 5.32984200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.014552 | 1.7462 | null | -0 | 3,136.714563 | 19.559942 |
[
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1.0469022079630843... | [
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48,
48,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142672> | CsCdCl3 | P6_3/mmc | Cd-Cl-Cs | 10 | # generated using pymatgen
data_CsCdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63082115
_cell_length_b 7.51944831
_cell_length_c 7.51944831
_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 | 3,136.714563 | 12.664265 |
[
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1.3620186078045755,
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4.524018524394... | [
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55,
48,
48,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003704819> | CsCdCl3 | C2/m | Cd-Cl-Cs | 10 | # generated using pymatgen
data_CsCdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14522401
_cell_length_b 8.70526371
_cell_length_c 8.70526371
_cell_angle_alpha 73.29073972
_cell_angle_beta 89.91460873
_cell_angle_gamma 89.91460873
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021927 | null | null | 0 | 3,136.714563 | 11.357169 |
[
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0,
0
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] | [
55,
55,
48,
48,
17
] | [
1,
1,
1
] | alex<agm003193937> | Cs2Cd2Cl | I4/mmm | Cd-Cl-Cs | 5 | # generated using pymatgen
data_Cs2Cd2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36271103
_cell_length_b 4.36271103
_cell_length_c 11.28283558
_cell_angle_alpha 101.14741579
_cell_angle_beta 101.14741579
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.078344 | null | null | 0 | 3,688.206638 | 18.263226 |
[
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4.689589402749445,
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55,
55,
48,
48,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002143717> | Cs3Cd2Cl7 | I4/mmm | Cd-Cl-Cs | 12 | # generated using pymatgen
data_Cs3Cd2Cl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35608435
_cell_length_b 5.35608435
_cell_length_c 14.34181898
_cell_angle_alpha 100.76198880
_cell_angle_beta 100.76198880
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.004299 | null | null | 0 | 3,506.700042 | 16.608301 |
[
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0.5220633663231432,
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55,
55,
55,
48,
48,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003350512> | Cs3Cd2Cl7 | Cmmm | Cd-Cl-Cs | 12 | # generated using pymatgen
data_Cs3Cd2Cl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29368959
_cell_length_b 5.40892437
_cell_length_c 13.95083468
_cell_angle_alpha 101.17794046
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.021862 | null | null | -0 | 3,506.700042 | 15.396392 |
[
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5.1262089534894795... | [
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] | [
55,
55,
48,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm001074663> | Cs2CdCl4 | I4/mmm | Cd-Cl-Cs | 7 | # generated using pymatgen
data_Cs2CdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37352667
_cell_length_b 5.37352667
_cell_length_c 9.35344828
_cell_angle_alpha 106.69329505
_cell_angle_beta 106.69329505
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | -0 | 3,756.904518 | 14.845557 |
[
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4.654370192547331,
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8.29243267974... | [
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] | [
55,
55,
48,
48,
48,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003354673> | Cs2Cd3Cl8 | C2/m | Cd-Cl-Cs | 13 | # generated using pymatgen
data_Cs2Cd3Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01130344
_cell_length_b 8.07535068
_cell_length_c 9.20584706
_cell_angle_alpha 116.01452613
_cell_angle_beta 105.91902805
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.010535 | null | null | 0.000058 | 2,772.970931 | 10.493112 |
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2.5376540211554914,
10.681059553589382,
6.8147658606707155,
4.28242621018696,
13... | [
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55,
55,
55,
48,
48,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003357958> | Cs3(CdCl4)2 | R-3m | Cd-Cl-Cs | 13 | # generated using pymatgen
data_Cs3(CdCl4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44700628
_cell_length_b 7.44700628
_cell_length_c 10.88972320
_cell_angle_alpha 70.00560771
_cell_angle_beta 70.00560771
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.082639 | null | null | 0.002029 | 3,428.275782 | 7.377026 |
[
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2.6756541176389304,
5.024361558020655,
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0.5961441667702739,
3.2432634344182225,
1.3606758519034698,
1.7470147125995512,
3.075324610896... | [
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0,
0,
6.24930239
] | [
57,
57,
12,
12,
13,
13
] | [
1,
1,
1
] | alex<agm003097762> | LaMgAl | C2/m | Al-La-Mg | 6 | # generated using pymatgen
data_LaMgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92466371
_cell_length_b 6.14739740
_cell_length_c 6.24930239
_cell_angle_alpha 77.68833633
_cell_angle_beta 66.79531427
_cell_angle_gamma 66.38751699
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071479 | null | null | -0.000002 | 2,469.825094 | 40.197567 |
[
0,
0,
0,
3.039234490300264,
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6... | [
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] | [
55,
48,
48,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003475592> | CsCd2Cl5 | Immm | Cd-Cl-Cs | 8 | # generated using pymatgen
data_CsCd2Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84826869
_cell_length_b 7.12092630
_cell_length_c 9.81733024
_cell_angle_alpha 111.26433580
_cell_angle_beta 101.30277544
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.083866 | null | null | 0.000016 | 2,533.865303 | 10.132211 |
[
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0.26028126783639416,
4.8223124871374266,
5.1353208094044644,
2.199559413438074,
8.7268956954... | [
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1.7789162572435666,
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38,
14,
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14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-567278 | Sr(Si3N4)2 | Imm2 | N-Si-Sr | 15 | # generated using pymatgen
data_Sr(Si3N4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84296000
_cell_length_b 6.59228940
_cell_length_c 6.59228940
_cell_angle_alpha 73.99393198
_cell_angle_beta 68.44956819
_cell_angle_gamma 68.44956819
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 3.2431 | 147.680649 | -0.000002 | 1,323.784733 | 156.817856 |
[
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3.65113120942152,
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5.004654540435009,
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3.1681902200000005,... | [
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3,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-9197 | Li3AsO4 | Pmn2_1 | As-Li-O | 16 | # generated using pymatgen
data_Li3AsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02951124
_cell_length_b 5.45254075
_cell_length_c 6.33638044
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.07 | null | null | 2,623.863951 | 68.723953 |
[
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1.8282830830446932,
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] | [
3,
3,
3,
3,
3,
3,
33,
33,
8,
8
] | [
1,
1,
1
] | alex<agm003725310> | Li3AsO | C2/m | As-Li-O | 10 | # generated using pymatgen
data_Li3AsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65656613
_cell_length_b 5.49379345
_cell_length_c 7.64605570
_cell_angle_alpha 107.16250692
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.43824408
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.053168 | null | null | 0.000064 | 3,536.142433 | 38.826778 |
[
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5.435271386190514,
0.8304812662046916,
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2.96845829739605... | [
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] | [
3,
3,
3,
3,
3,
3,
3,
3,
33,
33,
8
] | [
1,
1,
1
] | alex<agm003526663> | Li8As2O | Immm | As-Li-O | 11 | # generated using pymatgen
data_Li8As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23365254
_cell_length_b 5.12973938
_cell_length_c 7.85688105
_cell_angle_alpha 109.01549874
_cell_angle_beta 105.62994856
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.092962 | null | null | 0.000048 | 3,797.207488 | 35.197765 |
[
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5.67475224319382,
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] | [
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] | [
25,
51,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002222622> | MnSbPt5 | P4/mmm | Mn-Pt-Sb | 7 | # generated using pymatgen
data_MnSbPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97760176
_cell_length_b 3.97760176
_cell_length_c 7.63334262
_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 | 0.036397 | 8,149.507355 | 189.768219 |
[
0,
0,
0,
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2.085011,
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2.5534020473370224e-16,
2.085011,
0,
2.085011,
2.085011,
2.085011,
2.0850110000000006
] | [
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0,
0,
4.170022
] | [
68,
45,
45,
45,
6
] | [
1,
1,
1
] | mp-568727 | ErRh3C | Pm-3m | C-Er-Rh | 5 | # generated using pymatgen
data_ErRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17002200
_cell_length_b 4.17002200
_cell_length_c 4.17002200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.000139 | 6,135.911733 | 203.152863 |
[
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68,
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45,
6,
6,
6,
6
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1,
1,
1
] | alex<agm002202176> | Er3RhC4 | Immm | C-Er-Rh | 8 | # generated using pymatgen
data_Er3RhC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63670550
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_cell_length_c 7.10617109
_cell_angle_alpha 109.04977980
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.075728 | null | null | -0.000036 | 3,681.141362 | 156.626663 |
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62,
62,
62,
62,
6,
7
] | [
1,
1,
1
] | alex<agm003742750> | Sm4CN | P2/m | C-N-Sm | 6 | # generated using pymatgen
data_Sm4CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61088968
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_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.071301 | null | null | 0.007529 | 2,992.191502 | 43.445202 |
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-559756 | PrScO3 | Pnma | O-Pr-Sc | 20 | # generated using pymatgen
data_PrScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64313000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.2605 | null | -0.000002 | 2,835.497404 | 146.219711 |
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57,
12,
12,
13,
13
] | [
1,
1,
1
] | alex<agm003097777> | LaMgAl | Imm2 | Al-La-Mg | 6 | # generated using pymatgen
data_LaMgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97465842
_cell_length_b 6.19538994
_cell_length_c 6.19538994
_cell_angle_alpha 75.57119473
_cell_angle_beta 66.32922596
_cell_angle_gamma 66.32922596
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.092047 | null | null | -0.000028 | 2,469.825094 | 43.438309 |
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002172215> | PrScO3 | P6_3/mmc | O-Pr-Sc | 10 | # generated using pymatgen
data_PrScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73563553
_cell_length_b 3.73563553
_cell_length_c 12.45902940
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064273 | null | null | 0.000151 | 2,835.497404 | 136.127457 |
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21,
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8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002302950> | PrScO3 | I4/mcm | O-Pr-Sc | 10 | # generated using pymatgen
data_PrScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70325388
_cell_length_b 5.70325388
_cell_length_c 5.73124210
_cell_angle_alpha 119.83858787
_cell_angle_beta 119.83858787
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_chemical_formula_structural ... | 0.082627 | null | null | -0 | 2,835.497404 | 154.442215 |
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] | [
59,
59,
59,
21,
8
] | [
1,
1,
1
] | alex<agm001108842> | Pr3ScO | Pm-3m | O-Pr-Sc | 5 | # generated using pymatgen
data_Pr3ScO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07607073
_cell_length_b 5.07607073
_cell_length_c 5.07607073
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080179 | null | null | 0.000029 | 3,144.119901 | 56.170265 |
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003573816> | Pr3ScO6 | Cmc2_1 | O-Pr-Sc | 20 | # generated using pymatgen
data_Pr3ScO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80522195
_cell_length_b 7.51729976
_cell_length_c 7.51729976
_cell_angle_alpha 102.71353718
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045767 | null | null | -0 | 2,768.865434 | 111.306732 |
[
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... | [
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55,
55,
48,
48,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003304850> | Cs2Cd2Te3 | C2/m | Cd-Cs-Te | 7 | # generated using pymatgen
data_Cs2Cd2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79513417
_cell_length_b 8.45075300
_cell_length_c 8.62179943
_cell_angle_alpha 69.37730963
_cell_angle_beta 73.85423523
_cell_angle_gamma 73.51821754
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.047732 | null | null | 0 | 4,308.120299 | 13.220428 |
[
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11.426806572466376,
2.928182624762518,
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55,
55,
55,
55,
48,
48,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003397570> | Cs2CdTe2 | C2/m | Cd-Cs-Te | 10 | # generated using pymatgen
data_Cs2CdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60403143
_cell_length_b 9.13990248
_cell_length_c 9.99606875
_cell_angle_alpha 79.33741878
_cell_angle_beta 67.64456788
_cell_angle_gamma 65.41895939
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071767 | null | null | 0.000019 | 4,722.728571 | 7.896085 |
[
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48,
48,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002204549> | Cs2CdTe2 | Ibam | Cd-Cs-Te | 10 | # generated using pymatgen
data_Cs2CdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55181098
_cell_length_b 8.05806740
_cell_length_c 9.52551741
_cell_angle_alpha 115.02240844
_cell_angle_beta 113.35325414
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.000011 | 4,722.728571 | 11.84532 |
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... | [
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48,
48,
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52,
52,
52
] | [
1,
1,
1
] | alex<agm003338426> | Cs3(CdTe2)2 | C2/m | Cd-Cs-Te | 9 | # generated using pymatgen
data_Cs3(CdTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72270761
_cell_length_b 8.74426328
_cell_length_c 10.63883579
_cell_angle_alpha 68.93855503
_cell_angle_beta 77.17605367
_cell_angle_gamma 74.33299258
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.091154 | null | null | 0 | 4,573.023488 | 13.557035 |
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16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5679 | CdSO4 | Pmn2_1 | Cd-O-S | 12 | # generated using pymatgen
data_CdSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84806700
_cell_length_b 4.88067700
_cell_length_c 6.60086500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.010587 | 3.0499 | null | 0 | 1,008.272031 | 67.548904 |
[
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48,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-8459 | CdSO4 | Cmcm | Cd-O-S | 12 | # generated using pymatgen
data_CdSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99780598
_cell_length_b 4.99780598
_cell_length_c 7.31344600
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 114.64348870
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.8625 | 57.88351 | 0.000009 | 1,008.272031 | 61.208614 |
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] | [
57,
57,
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12,
13,
13
] | [
1,
1,
1
] | alex<agm002097309> | LaMgAl | P6_3mc | Al-La-Mg | 6 | # generated using pymatgen
data_LaMgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92301408
_cell_length_b 4.92301408
_cell_length_c 7.68024675
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081178 | null | null | 0.000019 | 2,469.825094 | 41.593224 |
[
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3.0599798903... | [
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8,
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8,
8,
8,
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8,
8
] | [
1,
1,
1
] | alex<agm003733603> | CdSO4 | C2/c | Cd-O-S | 12 | # generated using pymatgen
data_CdSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94413900
_cell_length_b 4.94413900
_cell_length_c 7.98252244
_cell_angle_alpha 83.68595194
_cell_angle_beta 83.68595194
_cell_angle_gamma 67.01598896
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.051121 | null | null | 0.000009 | 1,008.272031 | 46.766716 |
[
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6.4139619018800005,
0.8505583196615478,
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0.1957626242661951,
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1.0750653066743343,
5.7360131057307795,
5.162293797... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-8516 | CdSO3 | P2_1/c | Cd-O-S | 20 | # generated using pymatgen
data_CdSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57347900
_cell_length_b 7.28329335
_cell_length_c 9.02571500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.07014348
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.096276 | 3.0731 | null | 0.000012 | 1,050.522096 | 75.626625 |
[
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4.2208743601764643e-16,
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4.037746960726194,
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5.925629799020183,
1.0760507343525418,
5.795057854369295,
4.06205... | [
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48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
8,
8
] | [
1,
1,
1
] | alex<agm003555557> | Cd4S3O | Pmn2_1 | Cd-O-S | 16 | # generated using pymatgen
data_Cd4S3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59259416
_cell_length_b 7.03921025
_cell_length_c 8.12410765
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.020477 | null | null | 0 | 1,225.854089 | 55.623852 |
[
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3.019618496130713,
3.5436778966038958... | [
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3,
3,
3,
3,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-760690 | Li8TeO6 | R-3 | Li-O-Te | 15 | # generated using pymatgen
data_Li8TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58427684
_cell_length_b 5.58427684
_cell_length_c 6.19790411
_cell_angle_alpha 63.22441203
_cell_angle_beta 63.22441203
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095693 | 2.3786 | null | null | 3,247.497532 | 79.980392 |
[
2.9760316637816797,
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1.18916662539... | [
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3,
3,
3,
3,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-7941 | Li6TeO6 | R-3 | Li-O-Te | 13 | # generated using pymatgen
data_Li6TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30634878
_cell_length_b 5.30634878
_cell_length_c 5.30634878
_cell_angle_alpha 100.82694670
_cell_angle_beta 100.82694670
_cell_angle_gamma 100.82694670
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 2.5821 | null | null | 3,197.646379 | 88.489922 |
[
2.1923717477096365,
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5.95733871930589... | [
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3,
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3,
3,
3,
3,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-782005 | Li6TeO6 | R-3 | Li-O-Te | 13 | # generated using pymatgen
data_Li6TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64707795
_cell_length_b 5.64707795
_cell_length_c 5.64707795
_cell_angle_alpha 61.80426190
_cell_angle_beta 61.80426190
_cell_angle_gamma 61.80426190
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.058627 | 2.7973 | null | null | 3,197.646379 | 79.410797 |
[
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... | [
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] | [
3,
3,
52,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003449658> | Li2TeO4 | C2/m | Li-O-Te | 7 | # generated using pymatgen
data_Li2TeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10458994
_cell_length_b 5.14286217
_cell_length_c 5.62330701
_cell_angle_alpha 109.36039628
_cell_angle_beta 106.02439640
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.020776 | null | null | -0.000002 | 3,482.307733 | 87.492676 |
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2.2151808304113962,
3.1948347427030064,
5... | [
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] | [
3,
3,
3,
3,
52,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003658935> | Li4TeO5 | I4/m | Li-O-Te | 10 | # generated using pymatgen
data_Li4TeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03943708
_cell_length_b 5.29020604
_cell_length_c 5.29020604
_cell_angle_alpha 81.61874400
_cell_angle_beta 67.55573894
_cell_angle_gamma 67.55573894
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000001 | 3,321.906773 | 77.833755 |
[
1.8300089999999998,
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] | [
25,
25,
25,
33,
33,
33,
45,
45,
45
] | [
1,
1,
1
] | mp-567856 | MnAsRh | P-62m | As-Mn-Rh | 9 | # generated using pymatgen
data_MnAsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66001800
_cell_length_b 6.50792969
_cell_length_c 6.50792969
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.071495 | 5,249.148798 | 136.264877 |
[
3.064076500336721,
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0.8418177017835561,
1.2726441933824069,
1.9941373994842122,
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] | [
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0,
0,
4.542901121505589
] | [
25,
33,
45,
45
] | [
1,
1,
1
] | alex<agm004441745> | MnAsRh2 | Immm | As-Mn-Rh | 4 | # generated using pymatgen
data_MnAsRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90759526
_cell_length_b 4.20554073
_cell_length_c 4.54290112
_cell_angle_alpha 117.57242657
_cell_angle_beta 115.47245169
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.073849 | null | null | 0.071542 | 6,092.468649 | 175.874359 |
[
0.34472835056630463,
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1.7345816018094278,
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3.8193315,
4.108937683926817,
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0.... | [
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5.092442,
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0,
0,
8.24451737
] | [
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | mp-1094936 | Mg2Cd | Cmcm | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21414800
_cell_length_b 5.09244200
_cell_length_c 8.24451737
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.24042348
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008922 | 0 | null | 0.000004 | 1,058.491128 | 40.111694 |
[
1.2955523824999997,
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3.... | [
5.18220953,
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3.989010949573379e-16,
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] | [
57,
57,
57,
57,
12,
12,
12,
12,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm003097795> | LaMgAl | Pnma | Al-La-Mg | 12 | # generated using pymatgen
data_LaMgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18220953
_cell_length_b 6.51454926
_cell_length_c 9.30004559
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.078356 | null | null | 0.00018 | 2,469.825094 | 43.818111 |
[
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14.087158858529,
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4.868451300659603,
11.49134... | [
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83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-558063 | KCu(BiS2)2 | Cmc2_1 | Bi-Cu-K-S | 16 | # generated using pymatgen
data_KCu(BiS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04505800
_cell_length_b 7.26076113
_cell_length_c 14.44453100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.17404464
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 0.7214 | null | 0.000007 | 4,643.263384 | 30.01457 |
[
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3.92711007003722,
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0,
0,
0,
2.442286439728448,
5.902862763665586,
... | [
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7.140984596957397,
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] | [
19,
19,
29,
29,
83,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004559757> | K2Cu2BiS4 | C2/m | Bi-Cu-K-S | 9 | # generated using pymatgen
data_K2Cu2BiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92415837
_cell_length_b 7.64637956
_cell_length_c 7.69530469
_cell_angle_alpha 110.22497191
_cell_angle_beta 104.77186410
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.043384 | null | null | 0.000416 | 3,936.740561 | 27.722597 |
[
0.45458663356867063,
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6.180170052339192,
1.9074343329449628,
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2.1095927281412545,
3.21629810227081,
0.626136178433812,
0.80336162063357,
3.3647564259831553,
2.95131761... | [
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] | [
11,
11,
40,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-556536 | Na2Zr(CuS2)2 | C2/m | Cu-Na-S-Zr | 9 | # generated using pymatgen
data_Na2Zr(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74215080
_cell_length_b 7.09712191
_cell_length_c 7.12389571
_cell_angle_alpha 111.17472321
_cell_angle_beta 105.22723030
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0 | 0.0011 | null | null | 1,475.129281 | 52.825779 |
[
0,
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3.061060483638073,
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3.2822293800924665,
2.543278652006167e-17,
5.707048436766104,
1.1844570144381024,
3.061060483638... | [
6.564458760184933,
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6.122120967276146,
3.4488362935322083,
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] | [
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40,
40,
40,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004693010> | Na3Zr3CuS8 | R-3m | Cu-Na-S-Zr | 15 | # generated using pymatgen
data_Na3Zr3CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41529437
_cell_length_b 7.41529437
_cell_length_c 7.96526058
_cell_angle_alpha 62.28345534
_cell_angle_beta 62.28345534
_cell_angle_gamma 60.05795901
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.095304 | null | null | 0.000184 | 1,656.64516 | 50.520538 |
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-1.0164045... | [
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16,
16
] | [
1,
1,
1
] | alex<agm004639882> | Na3Zr2CuS6 | C2/m | Cu-Na-S-Zr | 12 | # generated using pymatgen
data_Na3Zr2CuS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50351397
_cell_length_b 6.50351397
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_cell_angle_alpha 98.99135535
_cell_angle_beta 98.99135535
_cell_angle_gamma 119.87919160
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.075728 | null | null | -0 | 1,570.027122 | 51.191605 |
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16,
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] | [
1,
1,
1
] | alex<agm004725952> | Na4Zr3CuS8 | R-3m | Cu-Na-S-Zr | 16 | # generated using pymatgen
data_Na4Zr3CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48049807
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.073232 | null | null | 0.000376 | 1,617.865637 | 51.911404 |
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9,
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9,
9,
9
] | [
1,
1,
1
] | alex<agm004910691> | Rb2NaBiF8 | P2/m | Bi-F-Na-Rb | 12 | # generated using pymatgen
data_Rb2NaBiF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80283489
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1,
1,
1
] | alex<agm005071598> | RbNaBiF6 | P-31c | Bi-F-Na-Rb | 18 | # generated using pymatgen
data_RbNaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10762046
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] | [
1,
1,
1
] | alex<agm004910690> | RbNa2BiF8 | P2/m | Bi-F-Na-Rb | 12 | # generated using pymatgen
data_RbNa2BiF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06901932
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_chemical_formula_structural... | 0.096093 | null | null | 0.003871 | 4,097.47866 | 23.749239 |
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7,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-556340 | CaTaNO2 | Pmc2_1 | Ca-N-O-Ta | 20 | # generated using pymatgen
data_CaTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59674400
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_chemical_formula_structural ... | 0.082712 | 1.5508 | null | -0.000002 | 3,563.886664 | 137.826828 |
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13,
13
] | [
1,
1,
1
] | alex<agm002097315> | LaMgAl | P6_3/mmc | Al-La-Mg | 6 | # generated using pymatgen
data_LaMgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28628575
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_chemical_formula_structural ... | 0.083382 | null | null | 0.000008 | 2,469.825094 | 43.581245 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-558039 | Sr2HoSbO6 | P2_1/c | Ho-O-Sb-Sr | 20 | # generated using pymatgen
data_Sr2HoSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85920400
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 3.6445 | null | 0.000005 | 2,686.708018 | 108.557846 |
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51,
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8,
8,
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8
] | [
1,
1,
1
] | alex<agm002230379> | Sr2HoSbO6 | R-3 | Ho-O-Sb-Sr | 10 | # generated using pymatgen
data_Sr2HoSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85941824
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_cell_angle_gamma 60.60414967
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.006765 | null | null | 0 | 2,686.708018 | 102.336884 |
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] | [
1,
1,
1
] | alex<agm002175221> | Sr2HoSbO6 | Fm-3m | Ho-O-Sb-Sr | 10 | # generated using pymatgen
data_Sr2HoSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91830589
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.046203 | null | null | 0 | 2,686.708018 | 107.211594 |
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51,
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8,
8,
8,
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] | [
1,
1,
1
] | alex<agm002299744> | Sr2HoSbO6 | C2/m | Ho-O-Sb-Sr | 10 | # generated using pymatgen
data_Sr2HoSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85203650
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.005846 | null | null | -0.000001 | 2,686.708018 | 99.84613 |
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] | [
1,
1,
1
] | alex<agm004953431> | MnV(BiO3)2 | P2_1/c | Bi-Mn-O-V | 20 | # generated using pymatgen
data_MnV(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47300582
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.020474 | null | null | 0.046352 | 4,562.253858 | 135.449081 |
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8,
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8,
8,
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8
] | [
1,
1,
1
] | mp-559004 | ErMoClO4 | C2/m | Cl-Er-Mo-O | 14 | # generated using pymatgen
data_ErMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28371271
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_cell_angle_gamma 70.72365103
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.065573 | 2.4295 | null | -0.000003 | 3,066.770789 | 26.175159 |
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8,
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8,
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8,
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] | [
1,
1,
1
] | mp-560569 | KPrPdO3 | C2/m | K-O-Pd-Pr | 12 | # generated using pymatgen
data_KPrPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99448428
_cell_length_b 7.01065565
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_cell_angle_alpha 104.46080505
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.007089 | 0.592 | null | null | 4,765.447038 | 82.120926 |
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2.9260... | [
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] | [
1,
1,
1
] | alex<agm004683839> | K3Pr3PdO8 | R-3m | K-O-Pd-Pr | 15 | # generated using pymatgen
data_K3Pr3PdO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10654045
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.043812 | null | null | -0 | 3,964.60614 | 67.290009 |
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8,
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] | [
1,
1,
1
] | mp-560170 | Nd5Te2Cl3O10 | C2/m | Cl-Nd-O-Te | 20 | # generated using pymatgen
data_Nd5Te2Cl3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71694444
_cell_length_b 6.99884266
_cell_length_c 10.30280525
_cell_angle_alpha 90.51084516
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.10566422
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.011144 | 3.3387 | null | null | 2,997.970249 | 67.719833 |
[
3.2279269306576452,
2.103947982985469,
-0.7690891506853861,
-0.07299819664946508,
4.1143582142934845,
4.595964649532633,
2.470607417585946,
5.820617284852829,
2.0119503286876257,
0.684321316422233,
0.39768891242612475,
1.8149251701596214,
3.0520845797413667,
2.283880331462375,
3.11241329... | [
6.140541560868725,
0,
-1.4274716662213978,
-2.985612826860545,
6.218306197278953,
-2.081992194931355,
0,
0,
7.33633936
] | [
19,
19,
50,
50,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | mp-557399 | KSnSO4F | P-1 | F-K-O-S-Sn | 16 | # generated using pymatgen
data_KSnSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30427839
_cell_length_b 7.20526942
_cell_length_c 7.33633936
_cell_angle_alpha 106.79535033
_cell_angle_beta 103.08692474
_cell_angle_gamma 109.76575815
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.007427 | 3.8899 | null | null | 2,066.942519 | 20.551266 |
[
0,
0,
0,
0,
0,
7.817571101687046,
0,
0,
4.152214848312954,
1.9281684349999997,
1.928168435,
9.937993306783333,
1.9281684349999997,
1.928168435,
2.031792643216668,
1.9281684349999997,
1.928168435,
5.984892975
] | [
3.85633687,
0,
2.361325302139711e-16,
-2.361325302139711e-16,
3.85633687,
2.361325302139711e-16,
0,
0,
11.96978595
] | [
57,
57,
57,
12,
12,
13
] | [
1,
1,
1
] | alex<agm003439409> | La3Mg2Al | P4/mmm | Al-La-Mg | 6 | # generated using pymatgen
data_La3Mg2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85633687
_cell_length_b 3.85633687
_cell_length_c 11.96978595
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.045767 | null | null | 0.000226 | 2,728.185505 | 37.100933 |
[
1.3666082499999999,
5.167527649800626,
2.265842660200824,
4.09982475,
3.901365227793949,
4.6873150097235925,
4.09982475,
0.9748069238405807,
2.214085590346395,
1.3666082499999999,
2.240969345847258,
-0.2073867591763726,
1.3666082499999999,
5.232089728504169,
-1.3100400982000546,
4.0998... | [
5.466433,
0,
3.347224838101732e-16,
-3.7610951874509136e-16,
6.142334573641207,
-2.517453329452781,
0,
0,
6.99738158
] | [
38,
38,
38,
38,
3,
3,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | mp-556066 | Sr2LiSiO4F | P2_1/m | F-Li-O-Si-Sr | 18 | # generated using pymatgen
data_Sr2LiSiO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46643300
_cell_length_b 6.63821100
_cell_length_c 6.99738158
_cell_angle_alpha 112.28641101
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.015398 | 4.7908 | null | null | 2,194.123346 | 73.183189 |
[
-1.249674026332016,
2.6242983862361378,
9.36693332900199,
3.0907919384668348,
0.702990323968423,
0.8363227829984147,
1.5050876090957777,
2.0132933875820784,
2.956035755046774,
0.33603030303904136,
1.3139953226224825,
7.2472203569536315,
-0.8516656934556354,
2.8620339298566573,
0.72639372... | [
3.8034753505286,
0,
-0.6747258684946961,
-1.9623574383937814,
3.327288710204561,
-0.004846789504898548,
0,
0,
10.88282877
] | [
39,
39,
35,
35,
8,
8
] | [
1,
1,
1
] | mp-754031 | YBrO | R-3m | Br-O-Y | 6 | # generated using pymatgen
data_YBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86295021
_cell_length_b 3.86286427
_cell_length_c 10.88282877
_cell_angle_alpha 89.92811017
_cell_angle_beta 100.13223788
_cell_angle_gamma 120.00082602
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091899 | 3.6348 | null | null | 4,277.342774 | 61.054722 |
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