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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
3.4901977124999997,
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10.14713618275... | [
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79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003618826> | RbGeAu2 | Pnma | Au-Ge-Rb | 16 | # generated using pymatgen
data_RbGeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65359695
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_chemical_formula_structural ... | 0 | null | null | 0 | 1,892.533445 | 35.955051 |
[
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37,
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79
] | [
1,
1,
1
] | alex<agm003632574> | Rb2GeAu | Amm2 | Au-Ge-Rb | 4 | # generated using pymatgen
data_Rb2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58717243
_cell_length_b 5.72718204
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_chemical_formula_structural ... | 0.08331 | null | null | 0.000016 | 3,088.458415 | 13.258967 |
[
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0,
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] | [
19,
19,
11,
11,
8,
8
] | [
1,
1,
1
] | mp-6948 | KNaO | P4/nmm | K-Na-O | 6 | # generated using pymatgen
data_KNaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04952601
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | 0.014688 | 2.1322 | null | null | 3,854.681774 | 34.941792 |
[
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3.620312163584133,
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2.825874542382373,
1.59635692635... | [
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19,
19,
19,
11,
11,
11,
11,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002176683> | KNaO | Cmce | K-Na-O | 12 | # generated using pymatgen
data_KNaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62498530
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_cell_length_c 8.28398061
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_chemical_formula_structural K... | 0.073727 | null | null | 0.000112 | 3,854.681774 | 31.422571 |
[
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3.21155109,
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1.0... | [
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0,
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28,
28,
28,
28,
28,
28,
51,
51
] | [
1,
1,
1
] | mp-976893 | Ni3Sb | P6_3/mmc | Ni-Sb | 8 | # generated using pymatgen
data_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28206812
_cell_length_b 5.27174877
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_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013893 | 0 | null | null | 2,276.738667 | 163.69136 |
[
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] | [
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0,
4.82777394
] | [
19,
11,
8
] | [
1,
1,
1
] | alex<agm001260026> | KNaO | P3m1 | K-Na-O | 3 | # generated using pymatgen
data_KNaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88299596
_cell_length_b 3.88299596
_cell_length_c 4.82777394
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.091071 | null | null | -0 | 3,854.681774 | 31.929552 |
[
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2.563364865134905,
2.73796389... | [
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19,
19,
11,
11,
11,
11,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002176684> | KNaO | Pm | K-Na-O | 12 | # generated using pymatgen
data_KNaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08465701
_cell_length_b 7.11593580
_cell_length_c 7.31134884
_cell_angle_alpha 91.79215216
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | 0.052762 | null | null | 0 | 3,854.681774 | 35.448032 |
[
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0,
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] | [
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1.2455798874792579,
3.52303193978464,
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0,
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] | [
19,
11,
8
] | [
1,
1,
1
] | alex<agm001235426> | KNaO | F-43m | K-Na-O | 3 | # generated using pymatgen
data_KNaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31481530
_cell_length_b 4.31481530
_cell_length_c 4.31481530
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | 0.078996 | null | null | 0 | 3,854.681774 | 38.010742 |
[
2.2233595008730047,
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4.655101605057929,
6.508950288246285,
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2.6035453560124022,
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3.6549272180120214e-10,
2.7039743258769704,
3... | [
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] | [
19,
19,
19,
19,
19,
19,
11,
11,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003428290> | K3NaO2 | C2/m | K-Na-O | 12 | # generated using pymatgen
data_K3NaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44671900
_cell_length_b 7.70799746
_cell_length_c 7.75890852
_cell_angle_alpha 99.97293542
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.76508650
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028939 | null | null | 0.000043 | 5,061.527773 | 30.103605 |
[
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1.1706127749018607,
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6.150343658006323,
6.687959532330246,
4.539674202003149,
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5.895259695207473,
2.9266882897683035,
2.7931740278724755,
4.387064890096168... | [
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1.2901188523265674,
6.635339177434723,
2.986878915000653,
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0,
8.89543465
] | [
19,
19,
11,
11,
11,
11,
11,
11,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003425018> | KNa3O2 | C2/m | K-Na-O | 12 | # generated using pymatgen
data_KNa3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79517779
_cell_length_b 7.39010002
_cell_length_c 8.89543465
_cell_angle_alpha 66.16068639
_cell_angle_beta 77.68291855
_cell_angle_gamma 75.12124466
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08227 | null | null | 0.00004 | 2,370.245793 | 37.675694 |
[
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0.5158480861143234,
4.28917639708997,
1.7603797625104562,
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5.10872444673... | [
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6.08882056
] | [
19,
19,
11,
11,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170040> | KNaO2 | C2/c | K-Na-O | 8 | # generated using pymatgen
data_KNaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75833113
_cell_length_b 4.76618997
_cell_length_c 6.08882056
_cell_angle_alpha 96.73399734
_cell_angle_beta 96.57615773
_cell_angle_gamma 92.32870660
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.046601 | null | null | -0.000013 | 3,284.22071 | 42.922581 |
[
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8.76516187763665... | [
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19,
19,
19,
19,
11,
11,
11,
11,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003715161> | K3NaO | P2_1/c | K-Na-O | 20 | # generated using pymatgen
data_K3NaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72090395
_cell_length_b 9.79731404
_cell_length_c 11.01357781
_cell_angle_alpha 97.29799200
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05021 | null | null | -0 | 5,528.508879 | 15.72311 |
[
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4.480809537336669,
10.537264834069926,
1.785177568354884,
4.863417722815131,
6.917225983332443... | [
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5.173869366103411e-16,
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0,
11.2292218
] | [
19,
19,
19,
19,
19,
19,
19,
19,
11,
11,
8,
8
] | [
1,
1,
1
] | alex<agm003747440> | K4NaO | Cmcm | K-Na-O | 12 | # generated using pymatgen
data_K4NaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60707042
_cell_length_b 8.44956990
_cell_length_c 11.22922180
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.26746310
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081878 | null | null | -0.000003 | 5,862.993825 | 16.155827 |
[
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0.736926383639804... | [
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60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-675244 | Yb(NdS2)2 | I-42d | Nd-S-Yb | 14 | # generated using pymatgen
data_Yb(NdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39742691
_cell_length_b 7.39742691
_cell_length_c 7.39742691
_cell_angle_alpha 109.24522552
_cell_angle_beta 109.58433624
_cell_angle_gamma 109.58433624
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.001351 | 2.0395 | null | null | 2,643.314162 | 66.670212 |
[
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-0.96823690697... | [
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6.788211739298211,
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] | [
20,
20,
20,
48,
48,
48,
82,
82,
82
] | [
1,
1,
1
] | mp-623089 | CaCdPb | P-62m | Ca-Cd-Pb | 9 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86215012
_cell_length_b 7.83835175
_cell_length_c 7.83835175
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00328 | 0 | null | null | 1,610.311408 | 36.350594 |
[
3.5330668199999997,
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2.35537788,
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1.1776889400000001,
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3.5330668199999997... | [
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0,
0,
4.71075576
] | [
28,
28,
28,
28,
28,
28,
51,
51
] | [
1,
1,
1
] | alex<agm003261924> | Ni3Sb | Pm-3n | Ni-Sb | 8 | # generated using pymatgen
data_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71075576
_cell_length_b 4.71075576
_cell_length_c 4.71075576
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.072756 | null | null | 0 | 2,276.738667 | 156.06868 |
[
0,
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1.9601304228329448,
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2.900920664707575,
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2.5122709900000006,
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0.328... | [
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0,
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] | [
20,
20,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm002203382> | CaCdPb | P6_3mc | Ca-Cd-Pb | 6 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02454198
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_cell_length_c 7.89843523
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000005 | 1,610.311408 | 35.5378 |
[
2.9318493244015653,
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0,
0
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0,
5.07811199
] | [
20,
48,
82
] | [
1,
1,
1
] | alex<agm003158489> | CaCdPb | F-43m | Ca-Cd-Pb | 3 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07811199
_cell_length_b 5.07811199
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_cell_angle_alpha 60.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082031 | null | null | 0 | 1,610.311408 | 36.679909 |
[
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20,
20,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm003053771> | CaCdPb | P-3m1 | Ca-Cd-Pb | 6 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07246898
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.043435 | null | null | 0 | 1,610.311408 | 34.967617 |
[
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48,
48,
48,
48,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm002141190> | CaCdPb | Pnma | Ca-Cd-Pb | 12 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82511252
_cell_length_b 7.94610724
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_chemical_formula_structural ... | 0.01749 | null | null | 0 | 1,610.311408 | 36.957428 |
[
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0,
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] | [
20,
20,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm003608035> | CaCdPb | P2_1/m | Ca-Cd-Pb | 6 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66844272
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_cell_length_c 8.89521581
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096255 | null | null | 0.00014 | 1,610.311408 | 34.950169 |
[
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] | [
20,
20,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm002141189> | CaCdPb | P6_3/mmc | Ca-Cd-Pb | 6 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19602044
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046966 | null | null | -0.000002 | 1,610.311408 | 34.424007 |
[
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20,
20,
20,
48,
48,
48,
48,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm002260792> | CaCdPb | P6_3/mmc | Ca-Cd-Pb | 12 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00838341
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.051635 | null | null | 0.000126 | 1,610.311408 | 37.305096 |
[
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] | [
20,
20,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm003053774> | CaCdPb | C2/m | Ca-Cd-Pb | 6 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00623117
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_cell_angle_alpha 99.99795876
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069383 | null | null | 0 | 1,610.311408 | 33.605637 |
[
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0,
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] | [
20,
20,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm003053772> | CaCdPb | Amm2 | Ca-Cd-Pb | 6 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69857423
_cell_length_b 4.90371473
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080019 | null | null | -0.000045 | 1,610.311408 | 33.783768 |
[
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4.2789682708982735... | [
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] | [
20,
20,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm003053786> | CaCdPb | Ima2 | Ca-Cd-Pb | 6 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15233379
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071118 | null | null | -0.000026 | 1,610.311408 | 32.619808 |
[
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] | [
28,
28,
28,
51
] | [
1,
1,
1
] | alex<agm001282484> | Ni3Sb | I4/mmm | Ni-Sb | 4 | # generated using pymatgen
data_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75591136
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_cell_angle_alpha 114.48552867
_cell_angle_beta 114.48552867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018135 | null | null | 0.000028 | 2,276.738667 | 152.863495 |
[
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0.0018203945659644952... | [
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0,
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] | [
20,
20,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm003053777> | CaCdPb | C2/m | Ca-Cd-Pb | 6 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82613443
_cell_length_b 6.09098038
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_cell_angle_alpha 105.72920739
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_cell_angle_gamma 113.20581451
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088643 | null | null | -0.000006 | 1,610.311408 | 33.486145 |
[
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4.47637176609... | [
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] | [
20,
20,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm003053770> | CaCdPb | Cm | Ca-Cd-Pb | 6 | # generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05563867
_cell_length_b 5.50948293
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_cell_angle_alpha 82.31601316
_cell_angle_beta 88.78975893
_cell_angle_gamma 63.14788826
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069334 | null | null | -0 | 1,610.311408 | 32.648697 |
[
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] | [
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0,
0,
5.52244072
] | [
20,
20,
48,
82
] | [
1,
1,
1
] | mp-865167 | Ca2CdPb | Fm-3m | Ca-Cd-Pb | 4 | # generated using pymatgen
data_Ca2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52244072
_cell_length_b 5.52244072
_cell_length_c 5.52244072
_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | null | 1,599.252314 | 29.464888 |
[
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] | [
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0,
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] | [
20,
20,
48,
82
] | [
1,
1,
1
] | alex<agm003181047> | Ca2CdPb | P4/mmm | Ca-Cd-Pb | 4 | # generated using pymatgen
data_Ca2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87688874
_cell_length_b 3.97139039
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.050479 | null | null | -0.000001 | 1,599.252314 | 32.227043 |
[
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] | [
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0,
0,
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] | [
20,
20,
48,
82
] | [
1,
1,
1
] | alex<agm003187206> | Ca2CdPb | P4/mmm | Ca-Cd-Pb | 4 | # generated using pymatgen
data_Ca2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13587912
_cell_length_b 5.33513069
_cell_length_c 5.33513069
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035033 | null | null | 0.000041 | 1,599.252314 | 31.74176 |
[
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0,
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] | [
20,
20,
20,
20,
20,
48,
48,
48,
48,
82
] | [
1,
1,
1
] | alex<agm003641793> | Ca5Cd4Pb | P4/mmm | Ca-Cd-Pb | 10 | # generated using pymatgen
data_Ca5Cd4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93170955
_cell_length_b 3.93170955
_cell_length_c 18.78543916
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.012271 | null | null | 0.000001 | 1,467.606511 | 30.074886 |
[
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4.381456676744604,
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20,
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48,
48,
48,
48,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm003412309> | Ca2Cd3Pb | Fmmm | Ca-Cd-Pb | 12 | # generated using pymatgen
data_Ca2Cd3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28159889
_cell_length_b 6.28159889
_cell_length_c 9.53636412
_cell_angle_alpha 103.45462946
_cell_angle_beta 103.45462946
_cell_angle_gamma 107.06948997
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.014362 | null | null | 0.000069 | 1,491.535874 | 36.619175 |
[
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0,
3.924897555,
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5.3306267557... | [
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48,
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48,
48,
48,
48,
48,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm003301425> | Ca2Cd15Pb2 | R-3m | Ca-Cd-Pb | 19 | # generated using pymatgen
data_Ca2Cd15Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84979511
_cell_length_b 7.84979511
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_cell_angle_alpha 84.83058668
_cell_angle_beta 84.83058668
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.038887 | null | null | -0.000003 | 1,402.365777 | 39.731998 |
[
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4.085322008122614,
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10.70020871
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20,
20,
48,
48,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003403063> | Ca2CdPb2 | C2/m | Ca-Cd-Pb | 10 | # generated using pymatgen
data_Ca2CdPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94370741
_cell_length_b 6.48164450
_cell_length_c 10.70020871
_cell_angle_alpha 80.07451845
_cell_angle_beta 76.64346636
_cell_angle_gamma 67.58191879
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.03699 | null | null | 0.000121 | 1,667.781444 | 32.515854 |
[
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20,
20,
20,
20,
48,
48,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm002964934> | Ca2CdPb2 | P4/mbm | Ca-Cd-Pb | 10 | # generated using pymatgen
data_Ca2CdPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85420672
_cell_length_b 8.00424225
_cell_length_c 8.00424225
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03915 | null | null | 0.000103 | 1,667.781444 | 26.819296 |
[
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1.8719684887409818,
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12,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003200114> | MgCd2 | I4_1/amd | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27043555
_cell_length_b 3.27043555
_cell_length_c 13.23269176
_cell_angle_alpha 97.09841843
_cell_angle_beta 97.09841843
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084068 | null | null | -0 | 1,221.951454 | 43.746548 |
[
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4.330642312526381,
4.38869980... | [
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | mp-1106023 | NiSb3 | Im-3 | Ni-Sb | 16 | # generated using pymatgen
data_NiSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01286541
_cell_length_b 8.01286541
_cell_length_c 8.01286541
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.000094 | 3,136.970621 | 69.311958 |
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48,
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48,
48,
48,
48,
48,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm003537901> | CaCd9Pb2 | R-3m | Ca-Cd-Pb | 12 | # generated using pymatgen
data_CaCd9Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95932401
_cell_length_b 5.95932401
_cell_length_c 10.61711719
_cell_angle_alpha 73.70117700
_cell_angle_beta 73.70117700
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.040771 | null | null | -0 | 1,446.786916 | 38.687138 |
[
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7.263067721542949,
3.114723041542949,
-3... | [
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2.6185742413745643e-16,
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5.080257034121951e-16,
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0,
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] | [
20,
20,
20,
20,
48,
48,
48,
48,
82,
82
] | [
1,
1,
1
] | alex<agm002964907> | Ca2Cd2Pb | P4/mbm | Ca-Cd-Pb | 10 | # generated using pymatgen
data_Ca2Cd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27645627
_cell_length_b 8.29668936
_cell_length_c 8.29668936
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097418 | null | null | 0 | 1,533.573484 | 30.587036 |
[
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3.5093945594565232,
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1.8594441125538843,
6.078449619999997,
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... | [
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6.078449619999999
] | [
20,
48,
48,
48,
48,
82
] | [
1,
1,
1
] | alex<agm003199473> | CaCd4Pb | F-43m | Ca-Cd-Pb | 6 | # generated using pymatgen
data_CaCd4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07844962
_cell_length_b 6.07844962
_cell_length_c 6.07844962
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035229 | null | null | 0.000023 | 1,460.155082 | 36.998199 |
[
3.665694534314049,
2.195000893236004,
3.9173242131379062,
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17.683723623496473,
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14.51576994647079,
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2.966491424052584,
11.309768461984081,
1.2611045354475283,
0.7551435494308838,
7.1455425417... | [
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3.624607846052488,
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17.64880758
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82,
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82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-675342 | NdPb4F11 | Cm | F-Nd-Pb | 16 | # generated using pymatgen
data_NdPb4F11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13800461
_cell_length_b 4.13800461
_cell_length_c 17.64880758
_cell_angle_alpha 83.54632014
_cell_angle_beta 83.54632014
_cell_angle_gamma 61.39162823
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.036251 | 4.4382 | null | 0.000001 | 1,905.598383 | 69.340195 |
[
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3.7622654616621065,
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0.11978367256138119,
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0.21833444727740253,
4.585136394066105,
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7.812213428837736
] | [
60,
60,
82,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002149219> | Nd2PbF8 | C2/m | F-Nd-Pb | 11 | # generated using pymatgen
data_Nd2PbF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88969771
_cell_length_b 5.84484419
_cell_length_c 7.81221343
_cell_angle_alpha 109.43135962
_cell_angle_beta 104.41537461
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.013006 | null | null | -0 | 2,308.642378 | 76.262138 |
[
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1... | [
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37,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] | [
1,
1,
1
] | mp-642735 | Rb2H4Pt | P4_2/mnm | H-Pt-Rb | 14 | # generated using pymatgen
data_Rb2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97084974
_cell_length_b 5.97084974
_cell_length_c 8.51916664
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.2877 | null | null | 7,652.262338 | 14.929192 |
[
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0.9548334409854514,
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2.4651918953566065,
3.92602738143389,
-1.862... | [
5.202044355444381,
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0,
5.95210623
] | [
37,
37,
1,
1,
1,
1,
78
] | [
1,
1,
1
] | alex<agm002280309> | Rb2H4Pt | I4/mmm | H-Pt-Rb | 7 | # generated using pymatgen
data_Rb2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95210623
_cell_length_b 5.95210623
_cell_length_c 5.95210623
_cell_angle_alpha 91.60964141
_cell_angle_beta 119.07506539
_cell_angle_gamma 119.07506539
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.001824 | null | null | -0 | 7,652.262338 | 14.361455 |
[
5.265265155703202,
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0.9563911343965827,
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5.667812227740563,
4.007748460727383,
6.079804510000001,
4.5... | [
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4.964139595123967,
3.0399022550000003,
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] | [
37,
37,
1,
1,
1,
1,
1,
1,
78
] | [
1,
1,
1
] | mp-643101 | Rb2H6Pt | Fm-3m | H-Pt-Rb | 9 | # generated using pymatgen
data_Rb2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07980451
_cell_length_b 6.07980451
_cell_length_c 6.07980451
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.063 | 13.657163 | -0 | 7,652.262338 | 13.628148 |
[
2.70993125,
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4.25214895... | [
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1,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] | [
1,
1,
1
] | alex<agm003485274> | Rb2H6Pt | P4_2/mnm | H-Pt-Rb | 18 | # generated using pymatgen
data_Rb2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41986250
_cell_length_b 5.41986250
_cell_length_c 11.05938718
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096936 | null | null | 0 | 7,652.262338 | 10.333806 |
[
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3.018... | [
6.036243,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] | [
1,
1,
1
] | mp-642845 | Rb3H5Pt | P4/mbm | H-Pt-Rb | 18 | # generated using pymatgen
data_Rb3H5Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03624300
_cell_length_b 7.85276300
_cell_length_c 7.85276300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
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_chemical_formula_structural ... | 0.031644 | 2.7373 | null | -0.000001 | 7,339.484557 | 14.222082 |
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51,
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51,
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1,
1,
1
] | alex<agm002168516> | NiSb2 | Pa-3 | Ni-Sb | 12 | # generated using pymatgen
data_NiSb2
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_cell_length_a 6.25203965
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_chemical_formula_structural N... | 0.029638 | null | null | 0 | 3,030.997633 | 90.05201 |
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1,
1,
1
] | alex<agm003718863> | RbH3Pt | C2/c | H-Pt-Rb | 10 | # generated using pymatgen
data_RbH3Pt
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_cell_length_a 5.55035678
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1,
1,
1
] | alex<agm003507546> | RbH7Pt2 | Cmmm | H-Pt-Rb | 10 | # generated using pymatgen
data_RbH7Pt2
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52,
52
] | [
1,
1,
1
] | mp-675740 | Ca(CeTe2)2 | I-42d | Ca-Ce-Te | 14 | # generated using pymatgen
data_Ca(CeTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30215692
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] | [
1,
1,
1
] | alex<agm003429732> | CaCe2Te3 | Immm | Ca-Ce-Te | 6 | # generated using pymatgen
data_CaCe2Te3
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_cell_length_a 4.45196015
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1,
1,
1
] | alex<agm003560318> | CaCe3Te4 | Cmmm | Ca-Ce-Te | 8 | # generated using pymatgen
data_CaCe3Te4
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_cell_length_a 4.49445273
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44,
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44,
44
] | [
1,
1,
1
] | mp-637736 | ZrGeRu | Ima2 | Ge-Ru-Zr | 18 | # generated using pymatgen
data_ZrGeRu
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_cell_length_a 6.82708000
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_chemical_formula_structural ... | 0 | 0 | null | 0.000005 | 4,468.125646 | 169.669861 |
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32,
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44,
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] | [
1,
1,
1
] | alex<agm002152988> | ZrGeRu | P-62m | Ge-Ru-Zr | 9 | # generated using pymatgen
data_ZrGeRu
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_cell_length_a 3.77984725
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_chemical_formula_structural ... | 0.047569 | null | null | 0.000015 | 4,468.125646 | 172.950455 |
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32,
32,
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44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002215630> | ZrGeRu | Pnma | Ge-Ru-Zr | 12 | # generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16752424
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_chemical_formula_structural ... | 0.088074 | null | null | 0.000003 | 4,468.125646 | 173.276138 |
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] | [
1,
1,
1
] | alex<agm002278488> | Zr6Ge2Ru | P-62m | Ge-Ru-Zr | 9 | # generated using pymatgen
data_Zr6Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58898062
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32,
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] | [
1,
1,
1
] | alex<agm002980883> | Zr2Ge2Ru | P4/mbm | Ge-Ru-Zr | 10 | # generated using pymatgen
data_Zr2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18636724
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_chemical_formula_structural ... | 0.090941 | null | null | -0.000031 | 3,635.643823 | 136.397873 |
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] | [
1,
1,
1
] | alex<agm003295217> | NiSb2 | Pnma | Ni-Sb | 12 | # generated using pymatgen
data_NiSb2
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_cell_length_a 3.93737647
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_chemical_formula_structural ... | 0.055242 | null | null | 0 | 3,030.997633 | 72.847031 |
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15,
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15
] | [
1,
1,
1
] | mp-676324 | Li11TiP5 | Cm | Li-P-Ti | 17 | # generated using pymatgen
data_Li11TiP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11262400
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_chemical_formula_structural ... | 0.037599 | 0.2006 | null | 0.000015 | 4,253.487762 | 41.043762 |
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] | [
1,
1,
1
] | alex<agm003221127> | Li11TiP5 | Cm | Li-P-Ti | 17 | # generated using pymatgen
data_Li11TiP5
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_cell_length_a 4.12787933
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] | [
1,
1,
1
] | alex<agm002218432> | Li2TiP2 | P-3m1 | Li-P-Ti | 5 | # generated using pymatgen
data_Li2TiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71227480
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_symmetry_Int_Tables_number 1
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1,
1
] | mp-6498 | CoCu2GeS4 | I-42m | Co-Cu-Ge-S | 8 | # generated using pymatgen
data_CoCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27134200
_cell_length_b 5.27134200
_cell_length_c 6.46518400
_cell_angle_alpha 114.05864324
_cell_angle_beta 114.05864324
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.058737 | 0 | null | 0.020382 | 1,592.125906 | 78.751823 |
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16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm005061816> | CoCuGeS4 | Imma | Co-Cu-Ge-S | 14 | # generated using pymatgen
data_CoCuGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90730421
_cell_length_b 6.90730421
_cell_length_c 6.90730421
_cell_angle_alpha 90.45515987
_cell_angle_beta 119.66013332
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.014769 | null | null | 0 | 1,610.229212 | 75.115707 |
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9,
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9,
9,
9,
9
] | [
1,
1,
1
] | mp-642795 | PHSF2 | P2_1/c | F-H-P-S | 20 | # generated using pymatgen
data_PHSF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65206751
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_chemical_formula_structural P... | 0.005263 | 4.5687 | null | null | 2,444.944881 | 5.068665 |
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9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-6253 | KLiBeF4 | P6_3 | Be-F-K-Li | 14 | # generated using pymatgen
data_KLiBeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11397587
_cell_length_b 5.11397587
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 6.8618 | null | null | 3,515.576893 | 17.517593 |
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9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005052173> | KLiBeF4 | P2_1/m | Be-F-K-Li | 14 | # generated using pymatgen
data_KLiBeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62964272
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_cell_length_c 7.17660202
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046711 | null | null | -0 | 3,515.576893 | 26.332159 |
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] | [
1,
1,
1
] | alex<agm004977243> | KLi2BeF6 | C2/c | Be-F-K-Li | 20 | # generated using pymatgen
data_KLi2BeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49213934
_cell_length_b 6.64785646
_cell_length_c 6.64785646
_cell_angle_alpha 99.06381034
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_cell_angle_gamma 105.57859981
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.087009 | null | null | 0.007736 | 3,107.384371 | 38.092392 |
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27,
27,
32,
32,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm005007507> | CeCoGeH2 | Cmcm | Ce-Co-Ge-H | 10 | # generated using pymatgen
data_CeCoGeH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91683910
_cell_length_b 5.62938129
_cell_length_c 5.80524801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.35846528
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.009614 | null | null | -0.007291 | 2,692.397195 | 74.09819 |
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28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm002227310> | NiSb2 | C2/m | Ni-Sb | 6 | # generated using pymatgen
data_NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96418645
_cell_length_b 5.38399686
_cell_length_c 6.42138552
_cell_angle_alpha 102.25760396
_cell_angle_beta 107.65145899
_cell_angle_gamma 90.38390618
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097104 | null | null | 0 | 3,030.997633 | 76.087173 |
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58,
27,
27,
32,
32,
1
] | [
1,
1,
1
] | alex<agm004747292> | CeCo2Ge2H | P4/mmm | Ce-Co-Ge-H | 6 | # generated using pymatgen
data_CeCo2Ge2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95451715
_cell_length_b 3.95451715
_cell_length_c 5.32704706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.051839 | null | null | 0.012522 | 2,550.773091 | 124.818886 |
[
3.0780037178353927,
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] | [
23,
47,
15,
15,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-6543 | VAg(PSe3)2 | C2 | Ag-P-Se-V | 10 | # generated using pymatgen
data_VAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38306600
_cell_length_b 6.43986672
_cell_length_c 7.67488415
_cell_angle_alpha 82.47220810
_cell_angle_beta 74.67191926
_cell_angle_gamma 60.29134249
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.011524 | 0 | 12.590554 | 0.007576 | 2,217.789421 | 12.857298 |
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1.284535777234420... | [
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1,
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8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-643263 | Na3VH6O7 | R3 | H-Na-O-V | 17 | # generated using pymatgen
data_Na3VH6O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60926307
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_cell_angle_alpha 99.96742984
_cell_angle_beta 99.96742984
_cell_angle_gamma 99.96742984
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.01065 | 4.0072 | null | null | 1,137.025186 | 42.510624 |
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12,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6406 | Na2MgSiO4 | Pc | Mg-Na-O-Si | 16 | # generated using pymatgen
data_Na2MgSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33561100
_cell_length_b 5.57139400
_cell_length_c 7.04508101
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.81681796
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 3.9456 | null | -0.000011 | 586.48737 | 60.64576 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6273 | Ba4Na(SbO4)3 | Im-3m | Ba-Na-O-Sb | 20 | # generated using pymatgen
data_Ba4Na(SbO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28599643
_cell_length_b 7.28599643
_cell_length_c 7.28599643
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0 | 1.5158 | null | -0.000064 | 2,313.137183 | 112.761536 |
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2.579609... | [
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51,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004673424> | Ba3NaSb2O9 | P-3m1 | Ba-Na-O-Sb | 15 | # generated using pymatgen
data_Ba3NaSb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94261049
_cell_length_b 5.94261049
_cell_length_c 7.41653485
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.035405 | null | null | 0.004412 | 2,260.242618 | 108.720306 |
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] | [
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] | [
56,
56,
11,
51,
8
] | [
1,
1,
1
] | alex<agm001618818> | Ba2NaSbO | P4/mmm | Ba-Na-O-Sb | 5 | # generated using pymatgen
data_Ba2NaSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92920580
_cell_length_b 5.47179602
_cell_length_c 5.47179602
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.060189 | null | null | 0.000003 | 2,446.428643 | 33.187325 |
[
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4.0354571585... | [
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30,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6793 | BaLa2ZnO5 | I4/mcm | Ba-La-O-Zn | 18 | # generated using pymatgen
data_BaLa2ZnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94516200
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_cell_length_c 7.65150535
_cell_angle_alpha 116.99050588
_cell_angle_beta 116.99050588
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.01364 | 3.1916 | null | -0.000003 | 2,392.928579 | 94.311478 |
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1.8979424139529962e-16,
3.38203705,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-645435 | Cu3Sn4PbO12 | Im-3 | Cu-O-Pb-Sn | 20 | # generated using pymatgen
data_Cu3Sn4PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76407410
_cell_length_b 6.76407410
_cell_length_c 6.76407410
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.067975 | 0.5397 | null | 0.012355 | 1,422.653275 | 150.636047 |
[
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1.7442536076... | [
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3,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6318 | KLiSO4 | Cc | K-Li-O-S | 14 | # generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19761615
_cell_length_b 5.22053243
_cell_length_c 8.79198499
_cell_angle_alpha 89.94250396
_cell_angle_beta 89.88450086
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000048 | 5.6979 | null | 0.000096 | 2,637.007387 | 32.324039 |
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0,
5.07264858
] | [
28,
51,
51
] | [
1,
1,
1
] | alex<agm003161088> | NiSb2 | P-3m1 | Ni-Sb | 3 | # generated using pymatgen
data_NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90330905
_cell_length_b 3.90330905
_cell_length_c 5.07264858
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.078894 | null | null | -0.000031 | 3,030.997633 | 74.436119 |
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3,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6800 | KLiSO4 | P31c | K-Li-O-S | 14 | # generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21134198
_cell_length_b 5.21134198
_cell_length_c 8.79893755
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 5.3423 | null | null | 2,637.007387 | 32.843475 |
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3,
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16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005049659> | KLiSO4 | Cmcm | K-Li-O-S | 14 | # generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87838682
_cell_length_b 5.87838682
_cell_length_c 6.29480787
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080257 | null | null | 0 | 2,637.007387 | 35.864517 |
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9,
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9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-676448 | CsTiZnOF5 | Imma | Cs-F-O-Ti-Zn | 18 | # generated using pymatgen
data_CsTiZnOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30136800
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_chemical_formula_structur... | 0.020737 | 3.1448 | null | 0.000033 | 3,216.326991 | 34.341183 |
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8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-677489 | CsTiCuOF5 | Imma | Cs-Cu-F-O-Ti | 18 | # generated using pymatgen
data_CsTiCuOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31030032
_cell_length_b 7.32309421
_cell_length_c 7.43677128
_cell_angle_alpha 119.49562470
_cell_angle_beta 119.43901719
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.087304 | 0 | null | null | 3,151.690219 | 38.105324 |
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2.2876757133197736,
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82,
82,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-643387 | AlH2PbO2F3 | P-1 | Al-F-H-O-Pb | 18 | # generated using pymatgen
data_AlH2PbO2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04667181
_cell_length_b 6.45420144
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_cell_angle_beta 90.60039012
_cell_angle_gamma 107.48357410
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 4.4967 | null | null | 1,551.583205 | 30.638657 |
[
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3.278228647028074,
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3.8144012945959136,
0.954070145217839,
3.760235637303378,
2.1... | [
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11,
11,
1,
1,
1,
1,
1,
1,
78
] | [
1,
1,
1
] | mp-690785 | Na2H6Pt | Fm-3m | H-Na-Pt | 9 | # generated using pymatgen
data_Na2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18348624
_cell_length_b 5.18348624
_cell_length_c 5.18348624
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.6156 | 23.267347 | null | 7,459.668849 | 25.428661 |
[
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] | [
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] | [
11,
11,
1,
1,
78
] | [
1,
1,
1
] | alex<agm002153094> | Na2H2Pt | I4/mmm | H-Na-Pt | 5 | # generated using pymatgen
data_Na2H2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63169376
_cell_length_b 3.63169376
_cell_length_c 6.09801514
_cell_angle_alpha 107.32411592
_cell_angle_beta 107.32411592
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.026818 | null | null | 0 | 7,459.668849 | 32.269459 |
[
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2.389072834417083,
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1.606179866... | [
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0,
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] | [
11,
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11,
11,
1,
1,
1,
1,
78,
78
] | [
1,
1,
1
] | alex<agm003397411> | Na2H2Pt | C2/m | H-Na-Pt | 10 | # generated using pymatgen
data_Na2H2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77814567
_cell_length_b 5.48456210
_cell_length_c 7.48785377
_cell_angle_alpha 110.22833100
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.82345093
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.039622 | null | null | 0 | 7,459.668849 | 22.105942 |
[
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] | [
11,
11,
11,
1,
1,
1,
1,
78,
78
] | [
1,
1,
1
] | alex<agm003337976> | Na3(H2Pt)2 | C2/m | H-Na-Pt | 9 | # generated using pymatgen
data_Na3(H2Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85983298
_cell_length_b 5.63599556
_cell_length_c 6.22709785
_cell_angle_alpha 83.29414289
_cell_angle_beta 71.94545201
_cell_angle_gamma 69.97519692
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.08688 | null | null | -0 | 7,808.151054 | 31.329412 |
[
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] | [
11,
1,
1,
1,
78
] | [
1,
1,
1
] | alex<agm002486518> | NaH3Pt | Pm-3m | H-Na-Pt | 5 | # generated using pymatgen
data_NaH3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63417587
_cell_length_b 3.63417587
_cell_length_c 3.63417587
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.003754 | null | null | -0 | 8,193.370943 | 57.290344 |
[
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2.0194850868403784,
6.260795853550294,
3.1693201516716747,
6.067564845073221,... | [
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2.9740268917154804,
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0,
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] | [
28,
28,
28,
28,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003288142> | Ni2Sb3 | R-3c | Ni-Sb | 10 | # generated using pymatgen
data_Ni2Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42609803
_cell_length_b 6.42609803
_cell_length_c 6.42609803
_cell_angle_alpha 62.43177660
_cell_angle_beta 62.43177660
_cell_angle_gamma 62.43177660
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035165 | null | null | 0 | 2,937.911205 | 85.285568 |
[
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] | [
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1,
1,
1,
1,
1,
1,
1,
78,
78
] | [
1,
1,
1
] | alex<agm003507548> | NaH7Pt2 | Cmmm | H-Na-Pt | 10 | # generated using pymatgen
data_NaH7Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52851983
_cell_length_b 5.30585523
_cell_length_c 5.57045027
_cell_angle_alpha 118.44077655
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076937 | null | null | -0 | 8,621.461218 | 61.050068 |
[
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3.608086085450265,
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3.796692984266132,
3.0082854348546637,
0.69560774554896,
0.8006106021074297,
0.84956471416... | [
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5.210611766320823,
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5.94998199
] | [
11,
11,
1,
1,
78,
78
] | [
1,
1,
1
] | alex<agm003606472> | NaHPt | P2_1/m | H-Na-Pt | 6 | # generated using pymatgen
data_NaHPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81136748
_cell_length_b 5.34672200
_cell_length_c 5.94998199
_cell_angle_alpha 102.95536381
_cell_angle_beta 89.74818062
_cell_angle_gamma 89.94974633
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096411 | null | null | 0 | 8,193.370943 | 42.752247 |
[
2.949881174674314,
4.076719011843338,
-0.4421777237329994,
2.874475392872834,
0.6065790338318788,
-0.5770260307642285,
0.828993565570293,
3.1596400885778744,
-0.8139734929869932,
1.1434056033411253,
2.9321340564053333,
2.044754532047284,
1.7551978240656243,
1.0737194687427767,
3.13882375... | [
4.871119422524457,
0,
-2.7238797181394543,
-1.5231654317728456,
4.626853304015278,
-2.7238797179687704,
0,
0,
5.717456050085341
] | [
11,
11,
1,
1,
1,
1,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003395427> | Na(HPt)2 | I4_1md | H-Na-Pt | 10 | # generated using pymatgen
data_Na(HPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58097887
_cell_length_b 5.58097887
_cell_length_c 5.71745605
_cell_angle_alpha 119.21347016
_cell_angle_beta 119.21347016
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.089794 | null | null | 0 | 8,621.461218 | 39.703209 |
[
1.772279005,
0,
1.0852079053346529e-16,
-1.7650772564135868e-16,
2.882589915137168,
2.8833850244940815,
-2.6161651150784115e-16,
4.272521868182545,
-0.404473473042026,
1.3986202065250237,
2.427697028429124,
-1.2159991341138654,
1.7722790049999997,
3.7451987862931397,
1.4143440477751121,
... | [
3.54455801,
0,
2.1704158106693059e-16,
-2.973071395165268e-16,
4.855394056858248,
-2.431998268227731,
0,
0,
6.06280593
] | [
11,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] | [
1,
1,
1
] | alex<agm003518317> | Na(H4Pt)2 | Cmmm | H-Na-Pt | 11 | # generated using pymatgen
data_Na(H4Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54455801
_cell_length_b 5.43042052
_cell_length_c 6.06280593
_cell_angle_alpha 116.60564200
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.048233 | null | null | 0.000141 | 8,621.461218 | 50.522148 |
[
0,
0,
0,
1.612066731569629,
1.5112579322141402,
4.760385667057489,
2.063549343718531,
1.9345075815648487,
1.5221877270239181,
0.11133191847572323,
1.7228827568894944,
2.8476029985203515,
1.7264761191683569,
4.797374609210255e-18,
2.8476029985203515,
1.8378080376440802,
1.722882756889... | [
3.4529522383367137,
0,
0.5873673970407033,
0.22266383695144645,
3.445765513778989,
0.5873673970407033,
0,
0,
5.1078386
] | [
11,
1,
1,
1,
1,
78
] | [
1,
1,
1
] | alex<agm003743501> | NaH4Pt | C2/m | H-Na-Pt | 6 | # generated using pymatgen
data_NaH4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50255330
_cell_length_b 3.50255330
_cell_length_c 5.10783860
_cell_angle_alpha 80.34606003
_cell_angle_beta 80.34606003
_cell_angle_gamma 84.79072152
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046892 | null | null | 0.000072 | 8,193.370943 | 34.754505 |
[
2.3694410327210886,
4.1563956540035285,
9.81345432825621,
5.017717167613048,
1.8470909484997353,
8.136135008510887,
4.040255687404645,
1.3455209367578094,
2.3053240730813074,
1.3919795525126863,
3.6548256422616023,
3.98264339282663,
4.007119440118642,
4.522241691345425,
2.453595219393339... | [
4.337011661594871,
0,
0.9623024074291081,
2.0726850585308636,
5.501916590761338,
0.9117041939084086,
0,
0,
10.2447718
] | [
39,
39,
39,
39,
50,
50,
50,
50,
44,
44
] | [
1,
1,
1
] | alex<agm002359495> | Y2Sn2Ru | C2/m | Ru-Sn-Y | 10 | # generated using pymatgen
data_Y2Sn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44248760
_cell_length_b 5.94964823
_cell_length_c 10.24477180
_cell_angle_alpha 81.18545767
_cell_angle_beta 77.48979999
_cell_angle_gamma 68.08115539
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008687 | null | null | -0 | 3,197.243821 | 85.633583 |
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