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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8
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1,
1,
1
] | alex<agm002299732> | Sr2HoRuO6 | Fm-3m | Ho-O-Ru-Sr | 10 | # generated using pymatgen
data_Sr2HoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86473549
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.041788 | null | null | 0.021033 | 3,524.632851 | 118.433655 |
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1,
1,
1
] | alex<agm004703210> | Sr4Ho(RuO4)3 | Im-3m | Ho-O-Ru-Sr | 20 | # generated using pymatgen
data_Sr4Ho(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04201076
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34,
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34,
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34,
34,
34
] | [
1,
1,
1
] | mp-624253 | Nb4Co2PdSe12 | C2/m | Co-Nb-Pd-Se | 19 | # generated using pymatgen
data_Nb4Co2PdSe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42372836
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] | [
1,
1,
1
] | mp-6603 | Sr2CeIrO6 | P2_1/c | Ce-Ir-O-Sr | 20 | # generated using pymatgen
data_Sr2CeIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87005600
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1,
1,
1
] | alex<agm003218277> | Sr3Cu | Pnma | Cu-Sr | 16 | # generated using pymatgen
data_Sr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31564222
_cell_length_b 8.17676161
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_chemical_formula_structural ... | 0.036269 | null | null | -0.000002 | 2,707.974118 | 16.405453 |
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4.37974023... | [
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38,
38,
58,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002230333> | Sr2CeIrO6 | Fm-3m | Ce-Ir-O-Sr | 10 | # generated using pymatgen
data_Sr2CeIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93866940
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_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.039479 | null | null | 0.00623 | 4,568.244348 | 119.404282 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-641065 | HoMn4(CuO4)3 | Im-3 | Cu-Ho-Mn-O | 20 | # generated using pymatgen
data_HoMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42870403
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_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.04255 | 0 | null | 0.070988 | 1,679.615505 | 153.381134 |
[
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5.395992741986596,
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11.492864679511566... | [
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41,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-662241 | Rb2NbAgSe4 | Cc | Ag-Nb-Rb-Se | 16 | # generated using pymatgen
data_Rb2NbAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15553000
_cell_length_b 7.81512087
_cell_length_c 12.84197533
_cell_angle_alpha 84.58407111
_cell_angle_beta 76.13326300
_cell_angle_gamma 66.80748676
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.005611 | 1.7691 | null | 0 | 3,773.253647 | 14.055532 |
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41,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-9764 | Rb2NbAgSe4 | Fddd | Ag-Nb-Rb-Se | 16 | # generated using pymatgen
data_Rb2NbAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15553000
_cell_length_b 7.81512087
_cell_length_c 12.84197533
_cell_angle_alpha 84.58407111
_cell_angle_beta 76.13326300
_cell_angle_gamma 66.80748676
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 1.7584 | null | -0.000003 | 3,773.253647 | 14.266568 |
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41,
47,
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34,
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34
] | [
1,
1,
1
] | alex<agm004761826> | Rb2NbAgSe4 | Fddd | Ag-Nb-Rb-Se | 16 | # generated using pymatgen
data_Rb2NbAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08725990
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_cell_angle_alpha 84.73784942
_cell_angle_beta 76.43456584
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_symmetry_Int_Tables_number 1
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47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004774139> | RbNb(AgSe2)2 | I222 | Ag-Nb-Rb-Se | 8 | # generated using pymatgen
data_RbNb(AgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59779513
_cell_length_b 6.97853391
_cell_length_c 6.97853391
_cell_angle_alpha 71.89326331
_cell_angle_beta 61.78895030
_cell_angle_gamma 61.78895030
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.056968 | null | null | 0.000009 | 3,144.599028 | 26.719091 |
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16,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-690725 | TlCuHSO5 | P2_1/m | Cu-H-O-S-Tl | 18 | # generated using pymatgen
data_TlCuHSO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65180852
_cell_length_b 5.88524797
_cell_length_c 9.15161721
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.62761655
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008467 | 0.3457 | null | null | 3,936.600522 | 31.103245 |
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2.0664042776276... | [
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47,
1,
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1,
1,
74,
16,
16,
16,
16,
7
] | [
1,
1,
1
] | mp-643431 | AgH4WS4N | I-4 | Ag-H-N-S-W | 11 | # generated using pymatgen
data_AgH4WS4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91995000
_cell_length_b 6.48008980
_cell_length_c 6.48008980
_cell_angle_alpha 77.95687194
_cell_angle_beta 62.82048298
_cell_angle_gamma 62.82048298
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.025863 | 1.7101 | null | null | 2,481.228361 | 17.790323 |
[
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3.1378868035570506,
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16,
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16,
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] | [
1,
1,
1
] | alex<agm002215991> | AgH4WS4N | P1 | Ag-H-N-S-W | 11 | # generated using pymatgen
data_AgH4WS4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94819440
_cell_length_b 6.59274618
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_cell_angle_alpha 75.07672674
_cell_angle_beta 63.30482673
_cell_angle_gamma 64.78830277
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019738 | null | null | 0 | 2,481.228361 | 16.929676 |
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9,
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9,
9
] | [
1,
1,
1
] | alex<agm003285635> | Pt2F13 | P-1 | F-Pt | 15 | # generated using pymatgen
data_Pt2F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05290666
_cell_length_b 6.67990590
_cell_length_c 7.65720308
_cell_angle_alpha 65.02670654
_cell_angle_beta 81.48193642
_cell_angle_gamma 77.85181928
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035997 | null | null | 0.013126 | 6,153.989857 | 6.945177 |
[
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5.885499193413667,
8.0482702125,
0.0025820319764106683,
1.2332041622165137,
2.6827567375,
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2.0368844861441278,
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5.081818869486053,
0.755059415633177,
0.016415683159379125,
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4.610454059366824,
... | [
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0,
10.73102695
] | [
38,
38,
38,
38,
38,
38,
29,
29
] | [
1,
1,
1
] | alex<agm002335547> | Sr3Cu | Cmcm | Cu-Sr | 8 | # generated using pymatgen
data_Sr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25183408
_cell_length_b 7.42238869
_cell_length_c 10.73102695
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.44635583
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.044001 | null | null | -0.000001 | 2,707.974118 | 17.469231 |
[
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3.79191433306,
4.3528625000000005,
3.1726656669399995,
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12,
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12,
12,
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44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | mp-625 | Mg3Ru2 | P4_132 | Mg-Ru | 20 | # generated using pymatgen
data_Mg3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96458000
_cell_length_b 6.96458000
_cell_length_c 6.96458000
_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 | 107.49318 | 0.000131 | 6,011.80673 | 107.071304 |
[
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4.280638510581695,
1.5964911288182402,
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0,
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38,
38,
5,
5,
5,
5,
77,
77,
77,
77
] | [
1,
1,
1
] | mp-6939 | Sr(BIr)2 | Fddd | B-Ir-Sr | 10 | # generated using pymatgen
data_Sr(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63253906
_cell_length_b 5.63253906
_cell_length_c 6.19785663
_cell_angle_alpha 105.47051433
_cell_angle_beta 105.47051433
_cell_angle_gamma 114.39161700
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | -0 | 7,706.377057 | 134.290939 |
[
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0,
0,
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2.7715043065842453,
1.721356929841953,
2.6800958554510084,
0.9238347688614151,
1.7213569286526091
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3.6953390754456605,
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0,
0,
6.019986861189344
] | [
38,
5,
5,
77,
77
] | [
1,
1,
1
] | alex<agm002137234> | Sr(BIr)2 | I4/mmm | B-Ir-Sr | 5 | # generated using pymatgen
data_Sr(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93892747
_cell_length_b 3.93892747
_cell_length_c 6.01998686
_cell_angle_alpha 109.09613520
_cell_angle_beta 109.09613520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.088626 | null | null | 0 | 7,706.377057 | 141.973068 |
[
0,
0,
0,
2.93968766,
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2.869295579999... | [
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0,
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] | [
38,
5,
5,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002137235> | SrB2Ir3 | P6/mmm | B-Ir-Sr | 6 | # generated using pymatgen
data_SrB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93968766
_cell_length_b 5.73859116
_cell_length_c 5.73859116
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028745 | null | null | 0.000001 | 8,096.930717 | 197.083633 |
[
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2.930923930677418,
1.37623645148547... | [
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38,
38,
38,
5,
5,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002255724> | Sr3B2Ir7 | R-3m | B-Ir-Sr | 12 | # generated using pymatgen
data_Sr3B2Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53482289
_cell_length_b 5.53917097
_cell_length_c 8.27722452
_cell_angle_alpha 109.50187317
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.97403681
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.049906 | null | null | 0.000001 | 8,022.109741 | 163.6884 |
[
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2.5540318564620867,
5.677066153161294,
3.4382... | [
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5.100529002686973,
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0,
6.331477571000561
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38,
38,
5,
5,
5,
5,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002137427> | Sr2B4Ir5 | Fmmm | B-Ir-Sr | 11 | # generated using pymatgen
data_Sr2B4Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60937645
_cell_length_b 5.82079652
_cell_length_c 6.33147757
_cell_angle_alpha 77.67580893
_cell_angle_beta 63.70612788
_cell_angle_gamma 61.19440471
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.005577 | null | null | -0.000059 | 7,933.475278 | 167.351257 |
[
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0,
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4.201030447953903,
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] | [
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0,
0,
4.8509321199999995
] | [
39,
82,
79
] | [
1,
1,
1
] | mp-621592 | YPbAu | F-43m | Au-Pb-Y | 3 | # generated using pymatgen
data_YPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85093212
_cell_length_b 4.85093212
_cell_length_c 4.85093212
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 0 | 0 | null | -0.000014 | 1,624.673675 | 69.367386 |
[
0,
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5.775392690407109,
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2.40470437,
1.388356715340969,
7.032287298453877,
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2.7767134306819385,
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] | [
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4.165070146022908,
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0,
0,
7.62837815
] | [
39,
39,
82,
82,
79,
79
] | [
1,
1,
1
] | alex<agm002192570> | YPbAu | P6_3mc | Au-Pb-Y | 6 | # generated using pymatgen
data_YPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80940874
_cell_length_b 4.80940874
_cell_length_c 7.62837815
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.065629 | null | null | -0.000039 | 1,624.673675 | 71.839996 |
[
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3.5239667981886917,
1.5400819652670623,
3.4092535257402865,
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1.1784422052632981,
3.2328859362481674,
2.052881066927735,
1.1726729778108629,
0.398268631383... | [
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4.704695909086438,
0.019518151320881305,
0,
0,
8.87518466
] | [
39,
39,
82,
82,
79,
79
] | [
1,
1,
1
] | alex<agm003151924> | YPbAu | Cmcm | Au-Pb-Y | 6 | # generated using pymatgen
data_YPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83654963
_cell_length_b 4.70473838
_cell_length_c 8.87518466
_cell_angle_alpha 89.76230115
_cell_angle_beta 102.48236697
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095749 | null | null | -0 | 1,624.673675 | 60.352791 |
[
1.8857666449999997,
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4.04070092,
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... | [
3.77153329,
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8.08140184,
4.948431447989765e-16,
0,
0,
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] | [
39,
39,
39,
39,
82,
82,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002192449> | Y2PbAu2 | P4/mbm | Au-Pb-Y | 10 | # generated using pymatgen
data_Y2PbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77153329
_cell_length_b 8.08140184
_cell_length_c 8.08140184
_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 | 0.000002 | 1,578.036721 | 68.341362 |
[
1.0926205749999995,
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1.0926205749999995,
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... | [
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8.90665022586334,
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0,
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] | [
38,
38,
38,
38,
38,
38,
29,
29
] | [
1,
1,
1
] | alex<agm005492591> | Sr3Cu | Cmcm | Cu-Sr | 8 | # generated using pymatgen
data_Sr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37048230
_cell_length_b 9.14918672
_cell_length_c 9.14918672
_cell_angle_alpha 103.22205700
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066313 | null | null | 0.000032 | 2,707.974118 | 15.926323 |
[
1.8745582749999998,
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0,
0,
6.70981563
] | [
39,
82,
79,
79
] | [
1,
1,
1
] | alex<agm003171363> | YPbAu2 | P4/mmm | Au-Pb-Y | 4 | # generated using pymatgen
data_YPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74911655
_cell_length_b 3.78627380
_cell_length_c 6.70981563
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.070976 | null | null | 0.000014 | 1,446.365155 | 73.57473 |
[
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1.4635186906312483,
1.0348639905386126,
2.53488873,
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] | [
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1.4635186906312483,
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2.53488873,
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0,
5.069777459999999
] | [
39,
82,
79,
79
] | [
1,
1,
1
] | alex<agm002192562> | YPbAu2 | Fm-3m | Au-Pb-Y | 4 | # generated using pymatgen
data_YPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06977746
_cell_length_b 5.06977746
_cell_length_c 5.06977746
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.04965 | null | null | -0.000014 | 1,446.365155 | 76.272308 |
[
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3.373380434794879,
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] | [
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0,
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] | [
72,
72,
15,
16,
16
] | [
1,
1,
1
] | alex<agm002233536> | Hf2PS2 | R-3m | Hf-P-S | 5 | # generated using pymatgen
data_Hf2PS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65639356
_cell_length_b 3.65639356
_cell_length_c 9.76614062
_cell_angle_alpha 79.21072348
_cell_angle_beta 79.21072348
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028167 | null | null | 0.000042 | 2,544.316525 | 35.652035 |
[
0,
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3.8509914481306775,
5.236222033790328,
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0.9071649378671779,
5.49742956846557,... | [
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] | [
72,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003523644> | Hf(PS4)2 | C2/m | Hf-P-S | 11 | # generated using pymatgen
data_Hf(PS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79782063
_cell_length_b 7.36646809
_cell_length_c 7.36646809
_cell_angle_alpha 101.60160972
_cell_angle_beta 92.97854548
_cell_angle_gamma 92.97854548
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.079241 | null | null | -0.000098 | 2,085.744399 | 5.539275 |
[
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] | [
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3.1721420387845694,
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0,
0,
9.89152984
] | [
64,
64,
7,
17,
17
] | [
1,
1,
1
] | alex<agm002165164> | Gd2NCl2 | P-3m1 | Cl-Gd-N | 5 | # generated using pymatgen
data_Gd2NCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66287412
_cell_length_b 3.66287412
_cell_length_c 9.89152984
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.121835 | 2,724.781535 | 27.484585 |
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3.07892310... | [
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60,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-675620 | Nd2PbS4 | I-42d | Nd-Pb-S | 14 | # generated using pymatgen
data_Nd2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53535352
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_cell_length_c 7.53535352
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.032252 | 1.7709 | null | null | 2,236.611619 | 55.370693 |
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82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003447890> | Nd2PbS4 | Fd-3m | Nd-Pb-S | 14 | # generated using pymatgen
data_Nd2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47528252
_cell_length_b 8.47528252
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.049477 | null | null | 0 | 2,236.611619 | 37.817848 |
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16,
16,
16,
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16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003572306> | Nd3PbS6 | Cmc2_1 | Nd-Pb-S | 20 | # generated using pymatgen
data_Nd3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96055953
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.098781 | null | null | 0.000037 | 2,290.957521 | 67.107269 |
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16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003660112> | NdPb4S5 | I4/m | Nd-Pb-S | 10 | # generated using pymatgen
data_NdPb4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00765275
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_chemical_formula_structural ... | 0.083485 | null | null | -0.000067 | 1,852.281918 | 41.852921 |
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10.82799584
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57,
32,
35,
35
] | [
1,
1,
1
] | alex<agm002277643> | La2GeBr2 | R-3m | Br-Ge-La | 5 | # generated using pymatgen
data_La2GeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42938508
_cell_length_b 4.42938508
_cell_length_c 10.82799584
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.003105 | null | null | 0 | 4,119.291107 | 17.969852 |
[
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7.06784984
] | [
38,
38,
38,
29
] | [
1,
1,
1
] | alex<agm003164122> | Sr3Cu | Imm2 | Cu-Sr | 4 | # generated using pymatgen
data_Sr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14816777
_cell_length_b 7.06784984
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_cell_angle_alpha 60.81757657
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_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.093302 | null | null | 0.000002 | 2,707.974118 | 15.917512 |
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10.6053485
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57,
57,
32,
35,
35
] | [
1,
1,
1
] | alex<agm002152417> | La2GeBr2 | P-3m1 | Br-Ge-La | 5 | # generated using pymatgen
data_La2GeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43565180
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0 | 4,119.291107 | 17.594969 |
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57,
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57,
57,
32,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003672461> | La5GeBr5 | C2/m | Br-Ge-La | 11 | # generated using pymatgen
data_La5GeBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07742162
_cell_length_b 7.41115894
_cell_length_c 8.75537831
_cell_angle_alpha 106.69264612
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.20598458
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.046562 | null | null | 0.000013 | 4,326.556541 | 32.775581 |
[
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0,
0,
3.0835280840794796,
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0,
7.70530278
] | [
57,
57,
32,
35
] | [
1,
1,
1
] | alex<agm001924075> | La2GeBr | R-3m | Br-Ge-La | 4 | # generated using pymatgen
data_La2GeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42458207
_cell_length_b 4.42458207
_cell_length_c 7.70530278
_cell_angle_alpha 73.31481790
_cell_angle_beta 73.31481790
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000007 | 3,602.996898 | 40.404465 |
[
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1.46156907074... | [
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57,
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32,
32,
32,
32,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003613464> | La2GeBr | C2/c | Br-Ge-La | 16 | # generated using pymatgen
data_La2GeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67560588
_cell_length_b 7.69641780
_cell_length_c 9.84408198
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.004206 | null | null | -0.000002 | 3,602.996898 | 41.253712 |
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0,
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] | [
57,
57,
32,
35
] | [
1,
1,
1
] | alex<agm005102500> | La2GeBr | R3m | Br-Ge-La | 4 | # generated using pymatgen
data_La2GeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34052853
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_cell_angle_alpha 74.65130113
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047959 | null | null | 0.001322 | 3,602.996898 | 35.896118 |
[
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0,
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] | [
57,
57,
57,
32,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002338902> | La3GeBr3 | Pm-3m | Br-Ge-La | 7 | # generated using pymatgen
data_La3GeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11745217
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024702 | null | null | -0.000044 | 4,229.849529 | 38.054691 |
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12,
12,
26,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-643264 | BaMg2FeH8 | P-3m1 | Ba-Fe-H-Mg | 12 | # generated using pymatgen
data_BaMg2FeH8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55655132
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_cell_length_c 6.96986600
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 1.4471 | null | -0.000005 | 1,730.236742 | 56.810841 |
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1.1782021338970... | [
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12,
12,
26,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm004913107> | BaMg2FeH8 | P2/m | Ba-Fe-H-Mg | 12 | # generated using pymatgen
data_BaMg2FeH8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50982275
_cell_length_b 5.33982634
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_cell_angle_alpha 101.31334775
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.055102 | null | null | -0.00001 | 1,730.236742 | 48.762375 |
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0.7854653122886128,
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... | [
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56,
12,
26,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm005098909> | BaMgFeH6 | P312 | Ba-Fe-H-Mg | 9 | # generated using pymatgen
data_BaMgFeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81599725
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.098295 | null | null | -0 | 1,867.726702 | 30.458775 |
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8,
8
] | [
1,
1,
1
] | mp-6362 | Sr2TbIrO6 | P2_1/c | Ir-O-Sr-Tb | 20 | # generated using pymatgen
data_Sr2TbIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83309600
_cell_length_b 5.89088600
_cell_length_c 8.28106300
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.56287401
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | 0.014065 | 4,523.871493 | 121.005905 |
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0,
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0,
0
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0,
0,
10.22770366
] | [
38,
38,
38,
29
] | [
1,
1,
1
] | alex<agm003164120> | Sr3Cu | P4/mmm | Cu-Sr | 4 | # generated using pymatgen
data_Sr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93513148
_cell_length_b 3.93513148
_cell_length_c 10.22770366
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075438 | null | null | 0.00098 | 2,707.974118 | 20.507334 |
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004493396> | Sr2Tb(IrO4)3 | R-3m | Ir-O-Sr-Tb | 18 | # generated using pymatgen
data_Sr2Tb(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69140578
_cell_length_b 6.69140578
_cell_length_c 6.69140578
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_cell_angle_beta 66.03965656
_cell_angle_gamma 66.03965656
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.063406 | null | null | 0.000015 | 5,768.821455 | 132.585968 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005080244> | SrTbIrO6 | P-31c | Ir-O-Sr-Tb | 18 | # generated using pymatgen
data_SrTbIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61761493
_cell_length_b 5.61761493
_cell_length_c 10.33366876
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.014114 | 4,773.557207 | 109.777672 |
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69,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | mp-6754 | TmNi2B2C | I4/mmm | B-C-Ni-Tm | 6 | # generated using pymatgen
data_TmNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49286400
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | -0.000044 | 2,341.04365 | 174.886627 |
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57,
57,
47,
47,
16,
16,
8,
8
] | [
1,
1,
1
] | mp-6625 | LaAgSO | P4/nmm | Ag-La-O-S | 8 | # generated using pymatgen
data_LaAgSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09172300
_cell_length_b 4.09172300
_cell_length_c 9.10242200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.002628 | 1.3631 | null | 0 | 2,108.571451 | 67.637802 |
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47,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004877602> | LaAg(SO4)2 | P-3m1 | Ag-La-O-S | 12 | # generated using pymatgen
data_LaAg(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25442210
_cell_length_b 5.25442210
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.027456 | null | null | 0 | 1,617.115207 | 48.638096 |
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29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-6599 | KNb(CuSe2)2 | Ama2 | Cu-K-Nb-Se | 16 | # generated using pymatgen
data_KNb(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72738200
_cell_length_b 7.79359100
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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_struct... | 0 | 1.4228 | null | 0.000005 | 3,287.001803 | 20.494993 |
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55,
65,
65,
30,
30,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-638078 | CsTbZnTe3 | Cmcm | Cs-Tb-Te-Zn | 12 | # generated using pymatgen
data_CsTbZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45573252
_cell_length_b 8.95443700
_cell_length_c 11.78575596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.39138841
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 1.3573 | null | null | 4,445.839789 | 17.6243 |
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55,
65,
65,
30,
30,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm005026570> | CsTbZnTe3 | P2_1/m | Cs-Tb-Te-Zn | 12 | # generated using pymatgen
data_CsTbZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45569941
_cell_length_b 10.36342405
_cell_length_c 10.95474162
_cell_angle_alpha 111.97888295
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.019556 | null | null | 0.000007 | 4,445.839789 | 21.414728 |
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2.28025589153... | [
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50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-644103 | CaSiSnO5 | P-1 | Ca-O-Si-Sn | 16 | # generated using pymatgen
data_CaSiSnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63326100
_cell_length_b 5.64441720
_cell_length_c 7.26416186
_cell_angle_alpha 103.98049041
_cell_angle_beta 103.76110221
_cell_angle_gamma 106.05738856
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.008614 | 3.2022 | null | -0.000002 | 1,192.102537 | 119.538475 |
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1.771466441158322,
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2.27171664220034... | [
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50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6809 | CaSiSnO5 | C2/c | Ca-O-Si-Sn | 16 | # generated using pymatgen
data_CaSiSnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63706244
_cell_length_b 5.63706244
_cell_length_c 7.26657637
_cell_angle_alpha 103.97740291
_cell_angle_beta 103.97740291
_cell_angle_gamma 105.86788517
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.008415 | 3.2313 | null | -0.000002 | 1,192.102537 | 121.787704 |
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0,
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] | [
12,
48,
48
] | [
1,
1,
1
] | alex<agm002220243> | MgCd2 | P6/mmm | Cd-Mg | 3 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24877562
_cell_length_b 4.94321044
_cell_length_c 4.94321044
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084867 | null | null | -0 | 1,221.951454 | 45.660339 |
[
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2.604586916297359,
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0,
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] | [
38,
38,
38,
38,
38,
29
] | [
1,
1,
1
] | alex<agm003197226> | Sr5Cu | Cm | Cu-Sr | 6 | # generated using pymatgen
data_Sr5Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19625512
_cell_length_b 7.34609353
_cell_length_c 9.61004550
_cell_angle_alpha 100.97724597
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.59539430
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059329 | null | null | 0.000101 | 2,809.987521 | 14.413845 |
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30,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6468 | BaNd2ZnO5 | I4/mcm | Ba-Nd-O-Zn | 18 | # generated using pymatgen
data_BaNd2ZnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82223200
_cell_length_b 6.82223200
_cell_length_c 7.58512763
_cell_angle_alpha 116.72514918
_cell_angle_beta 116.72514918
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.01254 | 3.056 | null | -0.000004 | 2,406.140048 | 103.694603 |
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5.24964273559,
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0,
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12.51184420444,
-1.1433437227987596e... | [
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39,
39,
22,
22,
16,
16,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6847 | KY2Ti2S2O5 | P4/mmm | K-O-S-Ti-Y | 12 | # generated using pymatgen
data_KY2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73444400
_cell_length_b 3.73444400
_cell_length_c 15.01416500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.034 | 0 | null | null | 2,191.735202 | 96.119217 |
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8.006157669215101,
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3.4516784938766... | [
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10.06902735
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75,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-684996 | Ba3LaZnReWO12 | R3m | Ba-La-O-Re-W-Zn | 19 | # generated using pymatgen
data_Ba3LaZnReWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77308863
_cell_length_b 5.77308863
_cell_length_c 10.06902735
_cell_angle_alpha 73.34096754
_cell_angle_beta 73.34096754
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.053611 | 2.0438 | null | null | 2,548.87716 | 96.227135 |
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... | [
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39,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-654374 | Ba2YTlCu2O7 | P4/mmm | Ba-Cu-O-Tl-Y | 13 | # generated using pymatgen
data_Ba2YTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87822800
_cell_length_b 3.87822800
_cell_length_c 12.81036100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.01854 | 0 | null | null | 3,020.93341 | 89.634766 |
[
0,
0,
0,
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0,
3.31913429
] | [
11,
9
] | [
1,
1,
1
] | mp-682 | NaF | Fm-3m | F-Na | 2 | # generated using pymatgen
data_NaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31913429
_cell_length_b 3.31913429
_cell_length_c 3.31913429
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaF... | 0 | 6.204 | 47.576783 | null | 952.470352 | 44.370991 |
[
0,
0,
0,
1.0487945515580734,
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0,
3.6331308999999994
] | [
11,
9
] | [
1,
1,
1
] | alex<agm004444934> | NaF | F-43m | F-Na | 2 | # generated using pymatgen
data_NaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63313090
_cell_length_b 3.63313090
_cell_length_c 3.63313090
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaF... | 0.086848 | null | null | 0 | 952.470352 | 36.194942 |
[
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4.7213731425,
4.818345422119087e-1... | [
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11,
11,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004444931> | NaF | Pm-3n | F-Na | 12 | # generated using pymatgen
data_NaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29516419
_cell_length_b 6.29516419
_cell_length_c 6.29516419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaF... | 0.094493 | null | null | 0.000008 | 952.470352 | 31.080976 |
[
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0,
4.6432416
] | [
11,
11,
9,
9
] | [
1,
1,
1
] | alex<agm001416813> | NaF | P6_3/mmc | F-Na | 4 | # generated using pymatgen
data_NaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92120086
_cell_length_b 3.93427678
_cell_length_c 4.64324160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.89011734
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | 0.035917 | null | null | 0.000001 | 952.470352 | 39.598969 |
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2.9341117... | [
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11,
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11,
11,
11,
11,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003292743> | Na6F5 | C2/m | F-Na | 11 | # generated using pymatgen
data_Na6F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89968691
_cell_length_b 5.89968691
_cell_length_c 5.90553709
_cell_angle_alpha 99.66820076
_cell_angle_beta 99.66820076
_cell_angle_gamma 119.90992005
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084679 | null | null | 0.005129 | 907.812469 | 30.167835 |
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] | [
11,
11,
11,
11,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003289809> | Na4F3 | R-3m | F-Na | 7 | # generated using pymatgen
data_Na4F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36098198
_cell_length_b 3.36098198
_cell_length_c 11.48339502
_cell_angle_alpha 81.58506137
_cell_angle_beta 81.58506137
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.044302 | null | null | 0.000078 | 882.635578 | 32.556187 |
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38,
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29,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002268292> | SrCu3 | R-3m | Cu-Sr | 12 | # generated using pymatgen
data_SrCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41550497
_cell_length_b 5.41550497
_cell_length_c 9.08357711
_cell_angle_alpha 72.93322316
_cell_angle_beta 72.93322316
_cell_angle_gamma 60.08904037
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.066279 | null | null | 0.000002 | 1,972.331433 | 69.60994 |
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3.5698942... | [
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22,
22,
26,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003487187> | Ti2FeH6 | Immm | Fe-H-Ti | 9 | # generated using pymatgen
data_Ti2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03305080
_cell_length_b 4.24285003
_cell_length_c 5.28907916
_cell_angle_alpha 113.64667149
_cell_angle_beta 106.66214807
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.026134 | null | null | 0.025215 | 1,526.315651 | 158.195618 |
[
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1.9222128108981074,
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3.32937025143... | [
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] | [
22,
22,
26,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm002374323> | Ti2FeH6 | Fm-3m | Fe-H-Ti | 9 | # generated using pymatgen
data_Ti2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39277822
_cell_length_b 4.39277822
_cell_length_c 4.39277822
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040648 | null | null | 0.046594 | 1,526.315651 | 134.04892 |
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2.19... | [
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22,
26,
26,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm002215918> | TiFeH3 | Cmcm | Fe-H-Ti | 10 | # generated using pymatgen
data_TiFeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34136315
_cell_length_b 4.18062556
_cell_length_c 5.17927804
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.81844070
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026361 | null | null | 0 | 1,492.307544 | 130.414886 |
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0,
5.900863639425649
] | [
22,
22,
26,
1,
1
] | [
1,
1,
1
] | alex<agm002925051> | Ti2FeH2 | I4/mmm | Fe-H-Ti | 5 | # generated using pymatgen
data_Ti2FeH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91389209
_cell_length_b 2.91389209
_cell_length_c 5.90086364
_cell_angle_alpha 104.29437426
_cell_angle_beta 104.29437426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.053613 | null | null | 0.000001 | 1,526.315651 | 172.485458 |
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2.117769324... | [
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22,
26,
26,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003754395> | TiFeH4 | C2/c | Fe-H-Ti | 12 | # generated using pymatgen
data_TiFeH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45444667
_cell_length_b 4.45444667
_cell_length_c 5.15589212
_cell_angle_alpha 102.87285458
_cell_angle_beta 102.87285458
_cell_angle_gamma 116.31764299
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.072423 | null | null | -0.000018 | 1,492.307544 | 116.628296 |
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0.71733090552212... | [
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6.308144620591395
] | [
22,
22,
26,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm002153517> | Ti2FeH4 | I4/mmm | Fe-H-Ti | 7 | # generated using pymatgen
data_Ti2FeH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95650479
_cell_length_b 2.95650479
_cell_length_c 6.30814462
_cell_angle_alpha 103.55273790
_cell_angle_beta 103.55273790
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.094697 | null | null | 0.019682 | 1,526.315651 | 144.662369 |
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68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-676200 | Eu(ErS2)2 | I-42d | Er-Eu-S | 14 | # generated using pymatgen
data_Eu(ErS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27790159
_cell_length_b 7.27790159
_cell_length_c 7.27790159
_cell_angle_alpha 109.81073129
_cell_angle_beta 109.30173250
_cell_angle_gamma 109.30173250
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.065669 | 0.466 | null | 0.047183 | 2,661.855217 | 54.606682 |
[
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3.8613015804035657,
2... | [
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50,
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50,
50,
83,
83,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-675477 | Sn4Bi2Se7 | C2/m | Bi-Se-Sn | 13 | # generated using pymatgen
data_Sn4Bi2Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01290600
_cell_length_b 7.42966350
_cell_length_c 9.50292532
_cell_angle_alpha 98.40416005
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.86953070
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.035016 | 0 | 31.172172 | 0.000011 | 2,986.935089 | 30.931639 |
[
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83,
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83,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002239667> | SnBi4Se7 | P-3m1 | Bi-Se-Sn | 12 | # generated using pymatgen
data_SnBi4Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20126132
_cell_length_b 4.20126132
_cell_length_c 24.23855366
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.001122 | null | null | 0 | 4,150.082569 | 15.358141 |
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2.4130674045... | [
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34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003574757> | Sn(BiSe2)3 | P2_1/m | Bi-Se-Sn | 20 | # generated using pymatgen
data_Sn(BiSe2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13053244
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_cell_angle_alpha 105.71094758
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.067888 | null | null | 0.000048 | 3,978.745808 | 22.004 |
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4.295046348552798e-1... | [
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38,
38,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002268294> | SrCu3 | Pmmn | Cu-Sr | 8 | # generated using pymatgen
data_SrCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25181264
_cell_length_b 5.77764365
_cell_length_c 6.48030210
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.011912 | null | null | 0.000001 | 1,972.331433 | 60.302814 |
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41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-644492 | LuNbO4 | C2/c | Lu-Nb-O | 12 | # generated using pymatgen
data_LuNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08773277
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_chemical_formula_structural ... | 0 | 3.3974 | null | 0.000001 | 4,194.31866 | 156.953415 |
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2.382187495... | [
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71,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-754614 | LuNbO4 | P2/c | Lu-Nb-O | 12 | # generated using pymatgen
data_LuNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08743858
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_chemical_formula_structural ... | 0.006903 | 3.0656 | null | null | 4,194.31866 | 142.844055 |
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002173550> | LuNbO4 | I4_1/a | Lu-Nb-O | 12 | # generated using pymatgen
data_LuNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17425348
_cell_length_b 5.17425348
_cell_length_c 6.56519044
_cell_angle_alpha 113.20781541
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001835 | null | null | -0 | 4,194.31866 | 157.184998 |
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20,
49,
49,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-677072 | Ca(InTe2)2 | I422 | Ca-In-Te | 7 | # generated using pymatgen
data_Ca(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83919025
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_cell_angle_alpha 105.71827018
_cell_angle_beta 105.71827018
_cell_angle_gamma 117.27006231
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.064908 | 0.6855 | null | null | 3,871.676447 | 18.962202 |
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49,
49,
49,
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52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003450030> | Ca(InTe2)2 | Cccm | Ca-In-Te | 14 | # generated using pymatgen
data_Ca(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85245791
_cell_length_b 6.85245791
_cell_length_c 11.66600974
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 116.06010091
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.032153 | null | null | 0.000031 | 3,871.676447 | 23.285212 |
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0,
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] | [
20,
49,
49,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002141500> | Ca(InTe2)2 | I4/m | Ca-In-Te | 7 | # generated using pymatgen
data_Ca(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06676661
_cell_length_b 7.06676661
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_cell_angle_alpha 105.47609156
_cell_angle_beta 105.47609156
_cell_angle_gamma 117.79616969
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.0759 | null | null | -0.000001 | 3,871.676447 | 19.825451 |
[
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] | [
20,
49,
52,
52
] | [
1,
1,
1
] | alex<agm003188090> | CaInTe2 | P4/mmm | Ca-In-Te | 4 | # generated using pymatgen
data_CaInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44195098
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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 ... | 0.045915 | null | null | 0 | 3,755.78645 | 28.838442 |
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] | [
20,
49,
52,
52
] | [
1,
1,
1
] | alex<agm003271740> | CaInTe2 | P4mm | Ca-In-Te | 4 | # generated using pymatgen
data_CaInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44331926
_cell_length_b 4.44331926
_cell_length_c 6.54138745
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046497 | null | null | -0.000029 | 3,755.78645 | 28.762274 |
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] | [
38,
13,
13,
1,
1
] | [
1,
1,
1
] | mp-644229 | Sr(AlH)2 | P-3m1 | Al-H-Sr | 5 | # generated using pymatgen
data_Sr(AlH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53948380
_cell_length_b 4.53948380
_cell_length_c 4.70887600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.031688 | 0 | 41.411534 | -0 | 2,237.718543 | 42.492599 |
[
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71,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002207805> | LuCu2Se3 | C2/m | Cu-Lu-Se | 12 | # generated using pymatgen
data_LuCu2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93015354
_cell_length_b 6.92026754
_cell_length_c 10.24239055
_cell_angle_alpha 98.13083763
_cell_angle_beta 100.92849479
_cell_angle_gamma 90.08580133
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.055302 | null | null | 0.000168 | 2,195.253452 | 44.652565 |
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0,
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] | [
38,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002334962> | SrCu3 | R-3m | Cu-Sr | 4 | # generated using pymatgen
data_SrCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25809828
_cell_length_b 4.25809828
_cell_length_c 5.77911525
_cell_angle_alpha 68.38277887
_cell_angle_beta 68.38277887
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0 | null | null | 0.00001 | 1,972.331433 | 60.915916 |
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15,
15,
15,
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15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm003221944> | Li4SiP4 | P-1 | Li-P-Si | 18 | # generated using pymatgen
data_Li4SiP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44777040
_cell_length_b 6.94094399
_cell_length_c 8.79461348
_cell_angle_alpha 86.65492889
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05531 | null | null | 0 | 4,320.348258 | 37.214203 |
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20,
20,
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29,
29,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | mp-680754 | Ca5CuPb3 | P6_3/mcm | Ca-Cu-Pb | 18 | # generated using pymatgen
data_Ca5CuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77471600
_cell_length_b 9.62567011
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_cell_angle_alpha 120.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.049563 | 0 | null | 0.000007 | 1,710.584324 | 29.57659 |
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... | [
4.6924019,
0,
2.8732674835739795e-16,
-4.579280689151587e-16,
7.4785329,
4.579280689151587e-16,
0,
0,
8.1164336
] | [
20,
20,
20,
20,
29,
29,
29,
29,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm002260109> | CaCuPb | Pnma | Ca-Cu-Pb | 12 | # generated using pymatgen
data_CaCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69240190
_cell_length_b 7.47853290
_cell_length_c 8.11643360
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046363 | null | null | 0.000074 | 1,699.984557 | 51.646122 |
[
-8.389439374857862e-17,
1.370099424699255,
2.373081814999999,
1.8490978149999997,
2.7401988493985105,
-8.279703520945129e-16,
1.8490978149999997,
4.110298274097766,
2.373081814999998
] | [
3.69819563,
0,
2.2644917204501147e-16,
-2.5168318124573596e-16,
4.110298274097766,
-2.373081815000001,
0,
0,
4.746163629999999
] | [
20,
29,
82
] | [
1,
1,
1
] | alex<agm003160106> | CaCuPb | P-6m2 | Ca-Cu-Pb | 3 | # generated using pymatgen
data_CaCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69819563
_cell_length_b 4.74616363
_cell_length_c 4.74616363
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068315 | null | null | -0.000007 | 1,699.984557 | 48.375778 |
[
0,
0,
7.231773532821391,
0,
0,
3.551332717821391,
2.374087004999999,
1.3706797714163421,
5.401213767199053,
-1.285940761652782e-15,
2.7413595428326842,
1.7207729521990527,
-1.285940761652782e-15,
2.7413595428326842,
5.387923106545557,
2.374087004999999,
1.3706797714163421,
1.707482... | [
4.74817401,
0,
1.3450482273228092e-15,
-2.3740870050000016,
4.112039314249026,
2.907418051570576e-16,
0,
0,
7.36088163
] | [
20,
20,
29,
29,
82,
82
] | [
1,
1,
1
] | alex<agm002141294> | CaCuPb | P6_3/mmc | Ca-Cu-Pb | 6 | # generated using pymatgen
data_CaCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74817401
_cell_length_b 4.74817401
_cell_length_c 7.36088163
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083227 | null | null | 0.000106 | 1,699.984557 | 48.704628 |
[
1.9385147999999999,
2.7238129486459943,
1.572594139122952,
1.9385147999999999,
4.164232986764922,
5.549409314122952,
1.9385148,
5.197680873546531e-16,
4.808442071754094,
1.9385148,
1.0163803162587323e-32,
1.1869979724598859e-16,
3.8770296,
2.2960153118036386,
3.976815175,
3.87702959999... | [
3.8770296,
0,
2.3739959449197717e-16,
-4.217711703590458e-16,
6.888045935410917,
-3.9768151750000027,
0,
0,
7.95363035
] | [
20,
20,
20,
29,
29,
29,
82,
82,
82
] | [
1,
1,
1
] | alex<agm002141295> | CaCuPb | P-62m | Ca-Cu-Pb | 9 | # generated using pymatgen
data_CaCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87702960
_cell_length_b 7.95363035
_cell_length_c 7.95363035
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.09668 | null | null | 0.000012 | 1,699.984557 | 48.245945 |
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