nsites int64 1 122 | elements listlengths 1 7 | nelements int64 1 7 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 19 | formula_anonymous stringclasses 988
values | chemsys stringlengths 1 19 | volume float64 4.66 9.61k | density float64 1 30 | density_atomic float64 3.7 330 | symmetry dict | structure dict | energy float64 -992.15 13.7 | forces listlengths 1 122 | stress listlengths 9 9 | matpes_id stringlengths 38 38 | bandgap null | functional stringclasses 1
value | formation_energy_per_atom null | cohesive_energy_per_atom null | abs_forces listlengths 1 122 | bader_charges null | bader_magmoms null | cm5_partial_charges listlengths 1 122 | ddec6 dict | provenance dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4 | [
"Cr",
"F",
"Te"
] | 3 | {
"Cr": 1,
"Te": 2,
"F": 1
} | {
"Cr": 1,
"Te": 2,
"F": 1
} | CrTe2F | ABC2 | Cr-F-Te | 89.55768 | 6.048155 | 22.38942 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.87657992,
0,
9.78851522
],
[
-0.93828996,
1.62516588,
9.78851522
],
[
-0.93828996,
-1.62516588,
9.788... | -15.762905 | [
[
0.21088799,
-0.03341923,
-0.47335432
],
[
0.17782428,
-0.00988807,
-1.07477975
],
[
-0.03037303,
0.00088276,
0.95575396
],
[
-0.35833925,
0.04242453,
0.59238011
]
] | [
-1.16983714,
0.025965713,
-1.80365711,
0.025965688,
-1.70727034,
0.527285767,
-1.803656444,
0.527282713,
-3.770874477
] | matpes-custom_67510f51969bff2ecc001861 | null | PBE | null | null | [
0.5192830649,
1.0894359823,
0.9562368599,
0.6936289019
] | null | null | [
0.149235,
0.117506,
0.04471,
-0.31145
] | {
"partial_charges": [
0.078463,
0.15089,
0.095473,
-0.324825
],
"bond_order_sums": [
2.708517,
3.37065,
3.165786,
0.971242
],
"spin_moments": [
4.659824,
-0.036971,
-0.173685,
-0.010581
],
"dipoles": [
[
0.010185,
-0.004289,
-0.004578
... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"C",
"Mn",
"Pb"
] | 3 | {
"Mn": 1,
"Pb": 1,
"C": 3
} | {
"Mn": 1,
"Pb": 1,
"C": 3
} | MnPbC3 | ABC3 | C-Mn-Pb | 83.17677 | 5.952662 | 16.635354 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.3651652,
0,
0
],
[
0,
4.3651652,
0
],
[
0,
0,
4.3651652
]
],
"pbc": [
true,
... | -28.951015 | [
[
-6.0448651,
-0.18619887,
6.02998825
],
[
-0.21145234,
-0.88315078,
0.40822476
],
[
3.40849282,
2.70022158,
-7.34329475
],
[
0.68564554,
-0.02077743,
-1.05392491
],
[
2.16217907,
-1.61009451,
1.95900665
]
] | [
-6.920673073,
-7.111305612,
16.09524945,
-7.111305509,
-0.035274395,
1.407973984,
16.095247239,
1.407962763,
6.301856542
] | matpes-custom_67510f51969bff2ecc001862 | null | PBE | null | null | [
8.540247209,
0.9956479533,
8.5342250773,
1.2574972064,
3.3324360034
] | null | null | [
0.39097,
0.404606,
-0.333297,
-0.283094,
-0.179185
] | {
"partial_charges": [
0.599224,
0.918303,
-0.387674,
-0.637801,
-0.492052
],
"bond_order_sums": [
4.095061,
2.938627,
3.506923,
2.983197,
2.648036
],
"spin_moments": [
2.071847,
-0.035905,
-0.152054,
-0.248047,
-0.127733
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"Ca",
"Nd",
"Tl"
] | 3 | {
"Ca": 2,
"Nd": 6,
"Tl": 4
} | {
"Ca": 1,
"Nd": 3,
"Tl": 2
} | CaNd3Tl2 | AB2C3 | Ca-Nd-Tl | 394.138188 | 7.42827 | 32.844849 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.54824355,
0,
0
],
[
-2.77412178,
9.50219046,
-0.69344468
],
[
0,
-4.9717861,
7.83882734
]
]... | -43.077431 | [
[
0.19272654,
0.04181225,
0.0140766
],
[
0.42906414,
0.13688515,
0.0281815
],
[
-0.14799992,
0.10562244,
-0.08010925
],
[
-0.0146596,
-0.00935973,
0.19440113
],
[
0.0318013,
-0.1601265,
0.16037399
],
[
-0.01275927,
-0.20690697,
... | [
-0.249807531,
-0.064540214,
0.031435828,
-0.064540298,
-0.142513934,
0.119143216,
0.031435778,
0.119143267,
-0.411332766
] | matpes-custom_67510f51969bff2ecc001863 | null | PBE | null | null | [
0.1977117451,
0.4512513462,
0.1986896275,
0.1951776313,
0.2288484987,
0.2149546436,
0.0840423784,
0.1615127569,
0.4501903359,
0.1171765167,
0.0681984737,
0.1660642206
] | null | null | [
0.105849,
0.111488,
0.108423,
0.117231,
0.211753,
0.217085,
0.121372,
0.102413,
-0.283531,
-0.297043,
-0.25825,
-0.25679
] | {
"partial_charges": [
0.721186,
0.722655,
0.172622,
0.160901,
0.53866,
0.555649,
0.17047,
0.153388,
-0.780109,
-0.777847,
-0.816844,
-0.82073
],
"bond_order_sums": [
1.690424,
1.687068,
3.245812,
3.032772,
3.092857,
3.147591,
3.027779,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Ag",
"Co",
"H"
] | 3 | {
"Co": 2,
"Ag": 2,
"H": 6
} | {
"Co": 1,
"Ag": 1,
"H": 3
} | CoAgH3 | ABC3 | Ag-Co-H | 77.334261 | 7.293052 | 7.733426 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.46236492,
0.00420809,
-0.00124695
],
[
2.23455842,
3.87072791,
-0.00108544
],
[
2.22743947,
-1.28457135,
... | -37.807189 | [
[
0.50769906,
1.13545565,
-0.33047615
],
[
-0.15006368,
-1.23143656,
0.5295351
],
[
-0.15595233,
-0.24992689,
0.1235246
],
[
-0.84064345,
-0.17277168,
-0.0752168
],
[
-0.40174521,
-0.20618909,
0.08487608
],
[
0.78033074,
-0.3834... | [
-1.357142366,
0.320956749,
1.466204778,
0.320955444,
-3.834526862,
0.57277716,
1.46619395,
0.572775205,
-0.366123294
] | matpes-custom_67510f51969bff2ecc001865 | null | PBE | null | null | [
1.286946912,
1.3488374741,
0.3194415539,
0.8615039352,
0.4594748127,
0.8758011935,
0.8427381305,
0.7613950055,
0.3945976987,
0.7598915618
] | null | null | [
-0.03886,
-0.034956,
0.234272,
0.238376,
-0.069166,
-0.071466,
-0.066382,
-0.057173,
-0.074242,
-0.060404
] | {
"partial_charges": [
-0.056996,
-0.050232,
0.349507,
0.359407,
-0.101819,
-0.098029,
-0.09568,
-0.100388,
-0.108486,
-0.097283
],
"bond_order_sums": [
3.939958,
3.864102,
2.572642,
2.583632,
1.250642,
1.325896,
1.267558,
1.17949,
1.3063... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"C",
"Co",
"Fe"
] | 3 | {
"Fe": 24,
"Co": 24,
"C": 24
} | {
"Fe": 1,
"Co": 1,
"C": 1
} | FeCoC | ABC | C-Co-Fe | 649.891425 | 7.775006 | 9.02627 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.91216334,
0,
0
],
[
-2.63738778,
6.9527159,
-0.0820514
],
[
0,
-1.82689086,
11.8353996
]
],... | -557.351285 | [
[
-1.79587598,
-0.27970589,
1.13576669
],
[
0.56838495,
0.47126888,
-1.41759805
],
[
-0.24265642,
0.99916833,
0.10736009
],
[
-1.22004292,
0.95711896,
0.65668417
],
[
-0.77450653,
0.1216026,
1.61690254
],
[
-2.4272117,
-1.957161... | [
-15.265843061,
0.925655318,
-2.397179055,
0.925655997,
-13.969441804,
-1.188006185,
-2.397173742,
-1.188009267,
-9.147571379
] | matpes-custom_67510f51969bff2ecc001866 | null | PBE | null | null | [
2.1432153169,
1.5983554173,
1.0338015664,
1.6839879837,
1.7969477959,
3.4541528569,
3.8461817172,
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1.7193984064,
0.7509958553,
2.853735624,
2.2510871577,
4.1348077488,
1.3202258085,
1.8398373628,
2.8917979414,
1.4526711886,
1.6693096479,... | null | null | [
0.237001,
0.254981,
0.293752,
0.310344,
0.340798,
0.372606,
0.280202,
0.266214,
0.330421,
0.284654,
0.31311,
0.250065,
0.299113,
0.303808,
0.289086,
0.439343,
0.286511,
0.215731,
0.361856,
0.275844,
0.334457,
0.301045,
0.265527,
0.33211,
0.17175,
0.265131,
0.24223... | {
"partial_charges": [
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0.333685,
0.445155,
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0.509195,
0.55695,
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0.415597,
0.652472,
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0.214267,
0.563225,
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... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Cd",
"In",
"Pa",
"Zn"
] | 4 | {
"Pa": 1,
"Zn": 1,
"Cd": 1,
"In": 1
} | {
"Pa": 1,
"Zn": 1,
"Cd": 1,
"In": 1
} | PaZnCdIn | ABCD | Cd-In-Pa-Zn | 90.301525 | 9.629748 | 22.575381 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.03581802,
0,
0
],
[
2.51790901,
4.36114634,
0
],
[
2.51790901,
1.45371545,
4.1117282
]
],
... | -12.985439 | [
[
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-1.42293913,
-0.42519016
],
[
-0.60590809,
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],
[
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0.25435038
],
[
-0.689462,
0.32842749,
-0.55520177
]
] | [
-3.396649735,
-0.35962659,
-0.016245279,
-0.359626859,
-3.383303247,
-0.224883784,
-0.016246435,
-0.224883862,
-0.717561528
] | matpes-custom_67510f51969bff2ecc001867 | null | PBE | null | null | [
1.9145516283,
1.3086523436,
0.3291528069,
0.9441776692
] | null | null | [
0.270498,
0.006906,
0.197711,
-0.475115
] | {
"partial_charges": [
1.031825,
-0.461964,
-0.092484,
-0.477377
],
"bond_order_sums": [
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2.894613,
2.989683,
3.724915
],
"spin_moments": [
0.539153,
0.01493,
0.008856,
0.016006
],
"dipoles": [
[
0.033643,
-0.052105,
-0.023925
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
17 | [
"Bi",
"La",
"Ni"
] | 3 | {
"La": 1,
"Ni": 4,
"Bi": 12
} | {
"La": 1,
"Ni": 4,
"Bi": 12
} | La(NiBi3)4 | AB4C12 | Bi-La-Ni | 463.163169 | 10.330593 | 27.244892 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.9593295,
-0.00001201,
-2.81405303
],
[
-3.97967276,
6.89296836,
-2.81404703
],
[
-0.00001001,
-0.00000901,
... | -74.029042 | [
[
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-0.38586611,
-0.42762387
],
[
0.5703006,
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-0.27115843
],
[
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],
[
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0.38855286
],
[
0.17533942,
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0.04167682
],
[
-0.2716737,
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... | [
-2.139601949,
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0.356728334,
-0.811121592,
-0.347944934,
0.570082293,
-0.34794514,
-1.985929293
] | matpes-custom_67510f51969bff2ecc001868 | null | PBE | null | null | [
0.7790918432,
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0.5662987673,
0.8732900701,
0.3919848282,
0.9441702561,
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0.5623371369,
0.9245546132,
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] | null | null | [
0.31008,
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0.066621,
-0.097027,
-0.062854,
-0.059601,
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-0.047803,
-0.070414,
-0.033273,
-0.043455,
-0.069667,
-0.013888
] | {
"partial_charges": [
0.806839,
-0.208984,
-0.20319,
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],
"bond_order_sums": [
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3.5... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Hg",
"Ir",
"Li"
] | 3 | {
"Li": 2,
"Hg": 1,
"Ir": 1
} | {
"Li": 2,
"Hg": 1,
"Ir": 1
} | Li2HgIr | ABC2 | Hg-Ir-Li | 59.396466 | 11.36975 | 14.849116 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2403859,
0,
0
],
[
0,
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0
],
[
0,
0,
5.65675197
]
],
"pbc": [
true,
... | -13.027589 | [
[
0.06215588,
0.16933181,
0.05745023
],
[
-0.08541292,
-1.0770951,
-0.04207493
],
[
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0.19551482,
0.22643333
],
[
0.36261444,
0.71224847,
-0.24180863
]
] | [
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-0.011088479,
-0.757683801,
-0.480665009,
-0.757686329,
-1.734009394
] | matpes-custom_67510f51969bff2ecc001869 | null | PBE | null | null | [
0.1893070105,
1.0812952978,
0.452395339,
0.8350200768
] | null | null | [
-0.048374,
-0.043221,
0.210291,
-0.118696
] | {
"partial_charges": [
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0.754402,
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],
"bond_order_sums": [
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],
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16 | [
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"Rb",
"Se",
"Tm"
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"Cu": 2,
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} | {
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60 | [
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"P",
"Pt"
] | 3 | {
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} | {
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} | LiPPt3 | ABC3 | Li-P-Pt | 934.975033 | 13.281117 | 15.582917 | {
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4 | [
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"Tl"
] | 3 | {
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"Cr": 2
} | {
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56 | [
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"O",
"Pt",
"Rh"
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"Bi": 8,
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"O": 32
} | {
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"O": 4
} | BiPtRhO4 | ABCD4 | Bi-O-Pt-Rh | 792.271981 | 9.57362 | 14.147714 | {
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5 | [
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} | {
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} | MgTcB2Os | ABCD2 | B-Mg-Os-Tc | 81.263044 | 6.828205 | 16.252609 | {
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3 | [
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"Gd"
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} | CeGdAg | ABC | Ag-Ce-Gd | 71.662667 | 9.389927 | 23.887556 | {
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4 | [
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"Ta"
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"Ta": 2,
"Cd": 2
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"Ta": 1,
"Cd": 1
} | TaCd | AB | Cd-Ta | 78.438419 | 12.420798 | 19.609605 | {
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10 | [
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"Ga",
"Sb"
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"Ga": 4,
"Sb": 4,
"Cl": 2
} | {
"Ga": 2,
"Sb": 2,
"Cl": 1
} | Ga2Sb2Cl | AB2C2 | Cl-Ga-Sb | 239.13359 | 5.810987 | 23.913359 | {
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"symbol": "P1",
"number": 1,
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8 | [
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"K",
"Si"
] | 3 | {
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"Ba": 2,
"Si": 2
} | {
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"Ba": 1,
"Si": 1
} | K2BaSi | ABC2 | Ba-K-Si | 338.709251 | 2.388612 | 42.338656 | {
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3 | [
"Cl",
"Cr",
"Tc"
] | 3 | {
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"Tc": 1,
"Cl": 1
} | {
"Cr": 1,
"Tc": 1,
"Cl": 1
} | CrTcCl | ABC | Cl-Cr-Tc | 50.197147 | 6.134721 | 16.732382 | {
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5 | [
"C",
"Li",
"Y"
] | 3 | {
"Li": 1,
"Y": 1,
"C": 3
} | {
"Li": 1,
"Y": 1,
"C": 3
} | LiYC3 | ABC3 | C-Li-Y | 54.409706 | 4.024836 | 10.881941 | {
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9 | [
"Co",
"Ni",
"Pt"
] | 3 | {
"Co": 4,
"Ni": 1,
"Pt": 4
} | {
"Co": 4,
"Ni": 1,
"Pt": 4
} | Co4NiPt4 | AB4C4 | Co-Ni-Pt | 119.588236 | 14.92358 | 13.287582 | {
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9 | [
"Au",
"Th",
"Zn"
] | 3 | {
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"Au": 6
} | {
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"Au": 6
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4 | [
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"Ru": 3
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"Os": 1,
"Ru": 3
} | OsRu3 | AB3 | Os-Ru | 57.778901 | 14.181239 | 14.444725 | {
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4 | [
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"Sr",
"Y"
] | 3 | {
"Ba": 1,
"Sr": 2,
"Y": 1
} | {
"Ba": 1,
"Sr": 2,
"Y": 1
} | BaSr2Y | ABC2 | Ba-Sr-Y | 194.714014 | 3.423797 | 48.678504 | {
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"number": 99,
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56 | [
"Ag",
"Al",
"Pr"
] | 3 | {
"Pr": 16,
"Al": 24,
"Ag": 16
} | {
"Pr": 2,
"Al": 3,
"Ag": 2
} | Pr2Al3Ag2 | A2B2C3 | Ag-Al-Pr | 1,253.717587 | 6.129711 | 22.387814 | {
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"symbol": "P1",
"number": 1,
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72 | [
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"Na",
"Pr",
"Tl"
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"Na": 18,
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} | {
"Na": 1,
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"Ga": 1
} | NaPrTlGa | ABCD | Ga-Na-Pr-Tl | 1,902.47689 | 6.881451 | 26.42329 | {
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60 | [
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5 | [
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3 | [
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5 | [
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"Mo",
"Zr"
] | 3 | {
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"Fe": 3,
"Mo": 1
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"Fe": 3,
"Mo": 1
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8 | [
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"Ru",
"Si"
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"Ru": 2
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"Ru": 1
} | Ca2SiRu | ABC2 | Ca-Ru-Si | 253.616372 | 2.740911 | 31.702046 | {
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5 | [
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"Pb",
"Sr"
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"Sr": 1,
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} | {
"Sr": 1,
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"Pb": 2
} | Sr(GaPb)2 | AB2C2 | Ga-Pb-Sr | 150.056385 | 7.098527 | 30.011277 | {
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4 | [
"K",
"Mg",
"P"
] | 3 | {
"K": 1,
"Mg": 2,
"P": 1
} | {
"K": 1,
"Mg": 2,
"P": 1
} | KMg2P | ABC2 | K-Mg-P | 94.785816 | 2.079174 | 23.696454 | {
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"symbol": "P1",
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60 | [
"C",
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"Rh"
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"C": 36
} | {
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} | OsRhC3 | ABC3 | C-Os-Rh | 743.010195 | 8.827803 | 12.383503 | {
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60 | [
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"Ge",
"Ir"
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"Ir": 36
} | {
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4 | [
"As",
"F",
"Os"
] | 3 | {
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"Os": 1,
"F": 1
} | {
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} | As2OsF | ABC2 | As-F-Os | 56.734929 | 10.509442 | 14.183732 | {
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60 | [
"Dy",
"Fe",
"Si",
"Tc"
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"Fe": 12,
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} | {
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"Tc": 1
} | DyFeSi2Tc | ABCD2 | Dy-Fe-Si-Tc | 976.768277 | 7.599477 | 16.279471 | {
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5 | [
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"Na"
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"Ag": 1,
"Au": 1
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11 | [
"Ac",
"Rh",
"Ru"
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"Ac": 8,
"Ru": 2,
"Rh": 1
} | {
"Ac": 8,
"Ru": 2,
"Rh": 1
} | Ac8Ru2Rh | AB2C8 | Ac-Rh-Ru | 423.054129 | 8.325362 | 38.459466 | {
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10 | [
"La",
"Ni",
"Tc"
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"La": 4,
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"Ni": 2
} | {
"La": 2,
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"Ni": 1
} | La2Tc2Ni | AB2C2 | La-Ni-Tc | 214.381356 | 8.249265 | 21.438136 | {
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5 | [
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"W"
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"Sc": 1,
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"W": 2
} | {
"Sc": 1,
"Mo": 2,
"W": 2
} | Sc(MoW)2 | AB2C2 | Mo-Sc-W | 90.089185 | 11.142539 | 18.017837 | {
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4.3081307... | -51.379623 | [
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5 | [
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"Pd",
"Sb",
"W"
] | 4 | {
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"Pb": 1,
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} | {
"Sb": 1,
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4 | [
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"Sb",
"Sc"
] | 3 | {
"Li": 2,
"Sc": 1,
"Sb": 1
} | {
"Li": 2,
"Sc": 1,
"Sb": 1
} | Li2ScSb | ABC2 | Li-Sb-Sc | 87.567139 | 3.424685 | 21.891785 | {
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4 | [
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"P",
"Ru"
] | 3 | {
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"P": 2,
"Ru": 1
} | {
"Ba": 1,
"P": 2,
"Ru": 1
} | BaP2Ru | ABC2 | Ba-P-Ru | 84.4645 | 5.904656 | 21.116125 | {
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4 | [
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"Tl",
"Zr"
] | 3 | {
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"Tl": 1,
"Sn": 1
} | {
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"Tl": 1,
"Sn": 1
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5 | [
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"Sc",
"W"
] | 3 | {
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"Ir": 1,
"W": 1
} | {
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4 | [
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"Pt",
"Sc"
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"Pt": 2
} | {
"La": 1,
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"Pt": 2
} | LaScPt2 | ABC2 | La-Pt-Sc | 85.172146 | 11.191431 | 21.293036 | {
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7 | [
"Hg",
"S",
"Sn"
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"Sn": 1,
"Hg": 2,
"S": 4
} | {
"Sn": 1,
"Hg": 2,
"S": 4
} | Sn(HgS2)2 | AB2C4 | Hg-S-Sn | 194.048292 | 5.546446 | 27.721185 | {
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"number": 1,
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4 | [
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"Sb"
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"In": 2,
"Sb": 2
} | {
"In": 1,
"Sb": 1
} | InSb | AB | In-Sb | 117.027363 | 6.713763 | 29.256841 | {
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4 | [
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"Ga",
"Hg",
"Pm"
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"Ce": 1,
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"Ga": 1,
"Hg": 1
} | {
"Ce": 1,
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"Ga": 1,
"Hg": 1
} | CePmGaHg | ABCD | Ce-Ga-Hg-Pm | 106.026306 | 8.698894 | 26.506577 | {
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5 | [
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"Pt",
"Zr"
] | 3 | {
"Zr": 1,
"Pd": 1,
"Pt": 3
} | {
"Zr": 1,
"Pd": 1,
"Pt": 3
} | ZrPdPt3 | ABC3 | Pd-Pt-Zr | 109.379743 | 11.885468 | 21.875949 | {
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"number": 1,
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88 | [
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"Hg",
"Rh"
] | 3 | {
"Ac": 48,
"Hg": 16,
"Rh": 24
} | {
"Ac": 6,
"Hg": 2,
"Rh": 3
} | Ac6Hg2Rh3 | A2B3C6 | Ac-Hg-Rh | 3,157.752836 | 8.716237 | 35.883555 | {
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4 | [
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"Gd",
"Th",
"Tl"
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"Gd": 1,
"Th": 1,
"Tl": 1,
"Bi": 1
} | {
"Gd": 1,
"Th": 1,
"Tl": 1,
"Bi": 1
} | GdThTlBi | ABCD | Bi-Gd-Th-Tl | 119.534792 | 11.150181 | 29.883698 | {
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"symbol": "Cm",
"number": 8,
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4 | [
"Cu",
"Fe",
"Ni",
"Pt"
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"Fe": 1,
"Cu": 1,
"Ni": 1,
"Pt": 1
} | {
"Fe": 1,
"Cu": 1,
"Ni": 1,
"Pt": 1
} | FeCuNiPt | ABCD | Cu-Fe-Ni-Pt | 51.561858 | 12.017812 | 12.890465 | {
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64 | [
"Ba",
"Ru",
"Zr"
] | 3 | {
"Ba": 32,
"Zr": 16,
"Ru": 16
} | {
"Ba": 2,
"Zr": 1,
"Ru": 1
} | Ba2ZrRu | ABC2 | Ba-Ru-Zr | 1,824.200144 | 6.80088 | 28.503127 | {
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16 | [
"Cr",
"Ga"
] | 2 | {
"Cr": 8,
"Ga": 8
} | {
"Cr": 1,
"Ga": 1
} | CrGa | AB | Cr-Ga | 228.189861 | 7.086005 | 14.261866 | {
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4 | [
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"Cr",
"Se"
] | 3 | {
"Cr": 1,
"Au": 2,
"Se": 1
} | {
"Cr": 1,
"Au": 2,
"Se": 1
} | CrAu2Se | ABC2 | Au-Cr-Se | 75.315073 | 11.572705 | 18.828768 | {
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"symbol": "P1",
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4 | [
"Al",
"Br",
"Ru"
] | 3 | {
"Al": 2,
"Ru": 1,
"Br": 1
} | {
"Al": 2,
"Ru": 1,
"Br": 1
} | Al2RuBr | ABC2 | Al-Br-Ru | 83.789663 | 4.65597 | 20.947416 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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"pbc"... | -19.650713 | [
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} |
60 | [
"I",
"Mg",
"Sb",
"Zr"
] | 4 | {
"Mg": 12,
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"Sb": 24,
"I": 12
} | {
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"I": 1
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5 | [
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5 | [
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"Ta"
] | 3 | {
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"Ta": 1,
"F": 3
} | {
"Cs": 1,
"Ta": 1,
"F": 3
} | CsTaF3 | ABC3 | Cs-F-Ta | 138.334956 | 4.451575 | 27.666991 | {
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72 | [
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"Ba",
"Ta"
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"Ta": 36,
"As": 18
} | {
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"As": 1
} | BaTa2As | ABC2 | As-Ba-Ta | 1,612.758621 | 10.640777 | 22.399425 | {
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60 | [
"Be",
"Mo",
"N",
"Pt"
] | 4 | {
"Be": 12,
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"Pt": 24,
"N": 12
} | {
"Be": 1,
"Mo": 1,
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"N": 1
} | BeMoPt2N | ABCD2 | Be-Mo-N-Pt | 814.518751 | 12.455331 | 13.575313 | {
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5 | [
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"Co",
"H"
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"Co": 1,
"Bi": 3,
"H": 1
} | {
"Co": 1,
"Bi": 3,
"H": 1
} | CoBi3H | ABC3 | Bi-Co-H | 110.716886 | 10.301906 | 22.143377 | {
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4 | [
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"In",
"Re"
] | 3 | {
"In": 1,
"Re": 1,
"Br": 2
} | {
"In": 1,
"Re": 1,
"Br": 2
} | InReBr2 | ABC2 | Br-In-Re | 89.619644 | 8.538655 | 22.404911 | {
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"symbol": "Pm",
"number": 6,
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72 | [
"Co",
"Sb",
"Te"
] | 3 | {
"Co": 18,
"Sb": 36,
"Te": 18
} | {
"Co": 1,
"Sb": 2,
"Te": 1
} | CoSb2Te | ABC2 | Co-Sb-Te | 1,667.987529 | 7.70639 | 23.166493 | {
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"number": 1,
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72 | [
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6 | [
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"Te": 2,
"As": 2
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60 | [
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"Hf",
"Hg",
"In"
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"Hf": 24,
"In": 12,
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} | {
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"Hg": 1
} | Hf2InAgHg | ABCD2 | Ag-Hf-Hg-In | 1,608.399031 | 9.6666 | 26.806651 | {
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12 | [
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"Th"
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"Pu": 2,
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} | Pu2ThRu9 | AB2C9 | Pu-Ru-Th | 209.965235 | 12.888455 | 17.497103 | {
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30 | [
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"H",
"N",
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"O"
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} | {
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"C": 2,
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"O": 4
} | NiH6C2(NO2)2 | AB2C2D4E6 | C-H-N-Ni-O | 311.761674 | 1.92571 | 10.392056 | {
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4 | [
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"Tm",
"Zr"
] | 4 | {
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"Mg": 1,
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"Rh": 1
} | {
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"Rh": 1
} | TmMgZrRh | ABCD | Mg-Rh-Tm-Zr | 82.325697 | 7.813367 | 20.581424 | {
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8 | [
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"Li",
"Pt"
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"Li": 4,
"Pt": 2,
"C": 2
} | {
"Li": 2,
"Pt": 1,
"C": 1
} | Li2PtC | ABC2 | C-Li-Pt | 182.497224 | 4.021326 | 22.812153 | {
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64 | [
"Ag",
"Mo",
"Os"
] | 3 | {
"Ag": 32,
"Mo": 16,
"Os": 16
} | {
"Ag": 2,
"Mo": 1,
"Os": 1
} | Ag2MoOs | ABC2 | Ag-Mo-Os | 1,048.991342 | 12.712176 | 16.39049 | {
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17 | [
"Cd",
"F",
"Pd"
] | 3 | {
"Cd": 1,
"Pd": 4,
"F": 12
} | {
"Cd": 1,
"Pd": 4,
"F": 12
} | CdPd4F12 | AB4C12 | Cd-F-Pd | 263.816848 | 4.821876 | 15.518638 | {
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"number": 1,
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4 | [
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"Ca",
"Cu",
"Sr"
] | 4 | {
"Sr": 1,
"Ca": 1,
"Cu": 1,
"Au": 1
} | {
"Sr": 1,
"Ca": 1,
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"Au": 1
} | SrCaCuAu | ABCD | Au-Ca-Cu-Sr | 102.841224 | 6.268292 | 25.710306 | {
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4 | [
"Cd",
"In",
"P"
] | 3 | {
"Cd": 1,
"In": 1,
"P": 2
} | {
"Cd": 1,
"In": 1,
"P": 2
} | CdInP2 | ABC2 | Cd-In-P | 88.808724 | 5.407002 | 22.202181 | {
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72 | [
"O",
"Se",
"Y"
] | 3 | {
"Y": 24,
"Se": 24,
"O": 24
} | {
"Y": 1,
"Se": 1,
"O": 1
} | YSeO | ABC | O-Se-Y | 1,813.078437 | 4.041508 | 25.181645 | {
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"symbol": "P1",
"number": 1,
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4 | [
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"Mn",
"Zr"
] | 3 | {
"Zr": 1,
"Mn": 2,
"Br": 1
} | {
"Zr": 1,
"Mn": 2,
"Br": 1
} | ZrMn2Br | ABC2 | Br-Mn-Zr | 70.429223 | 6.62535 | 17.607306 | {
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3 | [
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"Sm",
"Zn"
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"Ba": 1,
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} | {
"Ba": 1,
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} | BaSmZn | ABC | Ba-Sm-Zn | 103.31626 | 5.675096 | 34.438753 | {
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6 | [
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"Ca",
"K"
] | 3 | {
"K": 1,
"Ca": 4,
"Au": 1
} | {
"K": 1,
"Ca": 4,
"Au": 1
} | KCa4Au | ABC4 | Au-Ca-K | 254.55622 | 2.585674 | 42.426037 | {
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"symbol": "P1",
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8 | [
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"Co",
"Cu"
] | 3 | {
"Co": 2,
"Cu": 4,
"Au": 2
} | {
"Co": 1,
"Cu": 2,
"Au": 1
} | CoCu2Au | ABC2 | Au-Co-Cu | 117.959757 | 10.782877 | 14.74497 | {
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5 | [
"Rb",
"Sb",
"Si"
] | 3 | {
"Rb": 3,
"Si": 1,
"Sb": 1
} | {
"Rb": 3,
"Si": 1,
"Sb": 1
} | Rb3SiSb | ABC3 | Rb-Sb-Si | 342.418576 | 1.970081 | 68.483715 | {
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56 | [
"Cu",
"Nb",
"Sb"
] | 3 | {
"Nb": 8,
"Cu": 16,
"Sb": 32
} | {
"Nb": 1,
"Cu": 2,
"Sb": 4
} | Nb(CuSb2)2 | AB2C4 | Cu-Nb-Sb | 1,490.691413 | 6.30078 | 26.61949 | {
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"symbol": "P1",
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5 | [
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"Ru",
"Si"
] | 3 | {
"Cu": 1,
"Si": 1,
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} | {
"Cu": 1,
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"Ru": 3
} | CuSiRu3 | ABC3 | Cu-Ru-Si | 86.316187 | 7.595907 | 17.263237 | {
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12 | [
"Mg",
"Mn",
"Se"
] | 3 | {
"Mg": 1,
"Mn": 5,
"Se": 6
} | {
"Mg": 1,
"Mn": 5,
"Se": 6
} | MgMn5Se6 | AB5C6 | Mg-Mn-Se | 241.051974 | 5.323293 | 20.087664 | {
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5 | [
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"Pd",
"Te"
] | 4 | {
"Te": 1,
"Ir": 2,
"Pd": 1,
"I": 1
} | {
"Te": 1,
"Ir": 2,
"Pd": 1,
"I": 1
} | TeIr2PdI | ABCD2 | I-Ir-Pd-Te | 123.736906 | 10.002649 | 24.747381 | {
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"number": 1,
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72 | [
"In",
"Pm",
"Tm"
] | 3 | {
"Pm": 30,
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"In": 12
} | {
"Pm": 5,
"Tm": 5,
"In": 2
} | Pm5Tm5In2 | A2B5C5 | In-Pm-Tm | 2,257.711866 | 7.940304 | 31.357109 | {
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"symbol": "P1",
"number": 1,
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80 | [
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"Cd"
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"Bi": 20
} | {
"Ac": 3,
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"Bi": 5
} | Ac3Cd12Bi5 | A3B5C12 | Ac-Bi-Cd | 3,033.843851 | 6.731898 | 37.923048 | {
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5 | [
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5 | [
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"Cl": 1
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5 | [
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"Ge": 2,
"Pt": 1
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56 | [
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"Mg",
"Zn"
] | 3 | {
"Ca": 12,
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} | {
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4 | [
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24 | [
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"Pa",
"Sb"
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"Sb": 12
} | {
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"Sb": 3
} | NdPa2Sb3 | AB2C3 | Nd-Pa-Sb | 729.772825 | 8.843132 | 30.407201 | {
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54 | [
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"Sn"
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} | {
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} | ErSnAu | ABC | Au-Er-Sn | 1,237.587236 | 11.663663 | 22.918282 | {
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5 | [
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"Cu": 2,
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} | {
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} | Cu2AgHPd | ABCD2 | Ag-Cu-H-Pd | 59.951707 | 9.483448 | 11.990341 | {
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"symprec": 0.1,
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} | {
"@module": "pymatgen.core.structure",
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[
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"pbc": [
true,
... | -18.736142 | [
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[
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[
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] | matpes-custom_67510f51969bff2ecc0018c4 | null | PBE | null | null | [
0.3125737653,
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} |
6 | [
"Ag",
"Dy",
"Rh"
] | 3 | {
"Dy": 2,
"Ag": 2,
"Rh": 2
} | {
"Dy": 1,
"Ag": 1,
"Rh": 1
} | DyAgRh | ABC | Ag-Dy-Rh | 117.734707 | 10.52936 | 19.622451 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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[
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0
],
[
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]
],
"pbc... | -31.971385 | [
[
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[
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[
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[
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-0.0653... | [
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] | {
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"spin_moments": [
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... | {
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"md_temperature": null,
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} |
4 | [
"In",
"Se",
"Sr"
] | 3 | {
"Sr": 2,
"In": 1,
"Se": 1
} | {
"Sr": 2,
"In": 1,
"Se": 1
} | Sr2InSe | ABC2 | In-Se-Sr | 128.97696 | 4.750994 | 32.24424 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
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[
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0
],
[
2.83560488,
1.63713724,
4.63052338
]
],
... | -10.881944 | [
[
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0.11806156
],
[
-0.36013414,
0.02491609,
-0.2502398
],
[
0.44776642,
0.14859352,
0.28439669
],
[
-0.36353618,
-0.22034099,
-0.15221845
]
] | [
-2.447257031,
0.879156596,
0.37557929,
0.879155995,
-0.483833078,
-0.704870301,
0.375579278,
-0.704869978,
-1.704030591
] | matpes-custom_67510f51969bff2ecc0018c6 | null | PBE | null | null | [
0.3037345331,
0.4392463635,
0.550868658,
0.4515298025
] | null | null | [
0.253119,
0.232838,
-0.197416,
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] | {
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"bond_order_sums": [
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],
"spin_moments": [
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"dipoles": [
[
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... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Fe",
"K",
"Rb"
] | 3 | {
"K": 1,
"Rb": 1,
"Fe": 3
} | {
"K": 1,
"Rb": 1,
"Fe": 3
} | KRbFe3 | ABC3 | Fe-K-Rb | 201.386163 | 2.408533 | 40.277233 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
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0,
0
],
[
0,
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0
],
[
0,
0,
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]
],
"pbc": [
true,
... | -16.561466 | [
[
0.00686246,
-0.05891834,
0.04385548
],
[
-0.52416063,
-0.23158261,
-0.79881001
],
[
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],
[
0.72253808,
0.11986679,
-0.21004873
],
[
-0.99196601,
0.43379538,
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]
] | [
0.926527784,
-0.183366134,
-0.448408698,
-0.183572205,
0.44886751,
-0.697080961,
-0.449060355,
-0.69624064,
-0.166628187
] | matpes-custom_67510f51969bff2ecc0018c7 | null | PBE | null | null | [
0.0737683352,
0.9830932323,
0.9346189632,
0.7619381821,
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] | null | null | [
0.165194,
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-0.112234,
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-0.114714
] | {
"partial_charges": [
0.610155,
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-0.437028
],
"bond_order_sums": [
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1.718782,
1.748603,
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],
"spin_moments": [
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0.06655,
3.35563,
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],
"dipoles": [
[
-... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Al",
"Rh",
"Sc",
"Tc"
] | 4 | {
"Sc": 12,
"Al": 30,
"Tc": 12,
"Rh": 6
} | {
"Sc": 2,
"Al": 5,
"Tc": 2,
"Rh": 1
} | Sc2Al5Tc2Rh | AB2C2D5 | Al-Rh-Sc-Tc | 1,014.848048 | 5.141652 | 16.914134 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.67255086,
0,
0
],
[
0,
10.24306667,
0
],
[
0,
0,
10.24306667
]
],
"pbc": [
true,
... | -366.820104 | [
[
-0.28719356,
0.36253502,
1.41829536
],
[
-1.05238287,
-0.3393749,
-1.27725771
],
[
-1.55503322,
2.20547575,
-1.24291711
],
[
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-0.11646033,
0.11694892
],
[
0.24827677,
1.14914561,
1.62688475
],
[
0.3989022,
-0.461731... | [
-5.342195664,
-0.154177189,
-0.636532544,
-0.154176906,
-2.164560217,
-0.246254208,
-0.636532799,
-0.24625376,
-3.743286251
] | matpes-custom_67510f51969bff2ecc0018c8 | null | PBE | null | null | [
1.4918021014,
1.689399978,
2.9710426691,
0.9095780849,
2.0072197133,
0.6309568633,
0.4821115238,
0.6115558918,
1.4522469325,
2.2403271985,
0.4933126749,
2.2093913867,
0.3617808104,
0.843157835,
1.0584659363,
2.5390092335,
1.6979477769,
1.4328652249,
1.5228036335,
2.1941101174,
... | null | null | [
0.562789,
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0.460755,
0.579554,
0.496492,
0.449338,
0.493901,
0.52117,
0.539963,
0.433695,
0.475883,
-0.522433,
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-0.496731,
-0.489484,
-0.492264,
-0.384124,
-0.481034,
-0.465702,
-0.531422,
-0.583693,
-0.359957,
-0.430037,
-0.434805,
-0.347... | {
"partial_charges": [
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0.410066,
0.41621,
0.360617,
0.332637,
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0.333456,
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... | {
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"md_ensemble": null,
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} |
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