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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5 | [
"Be",
"La",
"Pd"
] | 3 | {
"La": 1,
"Be": 2,
"Pd": 2
} | {
"La": 1,
"Be": 2,
"Pd": 2
} | La(BePd)2 | AB2C2 | Be-La-Pd | 84.776295 | 7.242794 | 16.955259 | {
"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": [
[
4.09988257,
0,
0
],
[
0,
4.09988257,
0
],
[
2.04994129,
2.04994129,
5.04349504
]
],
"pbc"... | -25.248775 | [
[
-0.83767894,
0.13079995,
-0.03741883
],
[
0.38337832,
0.34068406,
-0.45424838
],
[
0.6248607,
0.00656646,
0.29700083
],
[
-0.34916354,
-0.17718371,
0.43298502
],
[
0.17860345,
-0.30086675,
-0.23831865
]
] | [
-1.01915644,
-0.300170284,
0.859211701,
-0.300170257,
0.911240109,
0.399696597,
0.859213104,
0.399697316,
1.205411326
] | matpes-custom_67510f51969bff2ecc00192f | null | PBE | null | null | [
0.8486547014,
0.6851176218,
0.6918840263,
0.5837681666,
0.4233388389
] | null | null | [
-0.171128,
-0.003718,
0.000898,
0.095646,
0.078301
] | {
"partial_charges": [
0.727342,
0.114816,
0.117169,
-0.477478,
-0.48185
],
"bond_order_sums": [
3.106644,
2.547938,
2.543348,
3.372129,
3.614199
],
"spin_moments": [
0.000366,
0.000011,
-0.000006,
-0.000006,
-0.000047
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Cl",
"Os",
"Tl"
] | 3 | {
"Tl": 1,
"Os": 4,
"Cl": 1
} | {
"Tl": 1,
"Os": 4,
"Cl": 1
} | TlOs4Cl | ABC4 | Cl-Os-Tl | 107.330994 | 15.482899 | 17.888499 | {
"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": [
[
0,
3.7719424,
3.7719424
],
[
3.7719424,
0,
3.7719424
],
[
3.7719424,
3.7719424,
0
]
],
"p... | -40.986969 | [
[
0.40761034,
-0.4243177,
0.23606131
],
[
1.16862569,
1.0686219,
-0.68565531
],
[
0.33662386,
-0.40636792,
0.6915952
],
[
0.09735457,
1.13826376,
0.25325621
],
[
-1.8365187,
-0.63383031,
-0.37314411
],
[
-0.17369576,
-0.74236972... | [
-6.486955902,
1.335575553,
-1.726082508,
1.335575657,
-4.546373487,
1.112641685,
-1.726083633,
1.112642721,
-9.407123422
] | matpes-custom_67510f51969bff2ecc001930 | null | PBE | null | null | [
0.6339689597,
1.7256193012,
0.8699163352,
1.1701542666,
1.978327153,
0.7721364363
] | null | null | [
-0.007997,
0.024405,
0.017227,
0.014083,
0.021839,
-0.069558
] | {
"partial_charges": [
0.437459,
-0.11769,
-0.102319,
-0.102901,
-0.085731,
-0.028818
],
"bond_order_sums": [
3.200285,
5.272414,
5.386491,
5.468843,
5.419042,
2.23093
],
"spin_moments": [
-0.000061,
0.000112,
0.000175,
-0.000075,
-0.000034,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Hg",
"Ho",
"Zr"
] | 3 | {
"Ho": 2,
"Zr": 1,
"Hg": 1
} | {
"Ho": 2,
"Zr": 1,
"Hg": 1
} | Ho2ZrHg | ABC2 | Hg-Ho-Zr | 104.385653 | 9.889434 | 26.096413 | {
"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": [
[
3.4622455,
0,
0
],
[
0,
3.4622455,
0
],
[
0,
0,
8.7081338
]
],
"pbc": [
true,
... | -18.529034 | [
[
-0.1195615,
0.03776296,
0.01900195
],
[
0.05787478,
0.22792582,
0.19721625
],
[
-0.0454017,
-0.12685111,
-0.15690738
],
[
0.10708841,
-0.13883767,
-0.05931082
]
] | [
-0.257976293,
0.000592195,
0.086340359,
0.000592331,
-0.270710303,
0.043868977,
0.086340156,
0.043868727,
0.557562691
] | matpes-custom_67510f51969bff2ecc001931 | null | PBE | null | null | [
0.1268150919,
0.3069102782,
0.2068150003,
0.1850988912
] | null | null | [
0.025114,
0.035125,
-0.012772,
-0.047467
] | {
"partial_charges": [
0.601591,
0.612798,
-0.460971,
-0.753418
],
"bond_order_sums": [
3.025534,
2.997916,
3.755571,
3.140715
],
"spin_moments": [
0.041534,
0.051005,
0.043137,
0.014838
],
"dipoles": [
[
0.001962,
0.002504,
0.274958
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"In",
"Sc",
"Zr"
] | 3 | {
"Zr": 4,
"Sc": 6,
"In": 2
} | {
"Zr": 2,
"Sc": 3,
"In": 1
} | Zr2Sc3In | AB2C3 | In-Sc-Zr | 281.127772 | 5.104974 | 23.427314 | {
"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": [
[
4.99859642,
0,
0
],
[
0,
5.84468662,
0
],
[
0,
0,
9.62264462
]
],
"pbc": [
true,
... | -77.787517 | [
[
-0.38898696,
0.27614695,
0.67683692
],
[
-0.13738761,
0.32917308,
-0.04216157
],
[
0.19194451,
-0.81150639,
-0.16950543
],
[
-0.1503649,
-0.21331887,
-0.08112592
],
[
0.15265809,
0.27725171,
0.19245565
],
[
-0.63716232,
0.1687... | [
-1.161571197,
0.023346799,
-0.12774691,
0.023346855,
-0.902151883,
0.385374986,
-0.127747077,
0.385375074,
-0.623292733
] | matpes-custom_67510f51969bff2ecc001932 | null | PBE | null | null | [
0.8280556801,
0.3591766556,
0.8509508839,
0.2733056135,
0.3704216251,
0.8133072428,
0.4922987584,
0.7445587381,
1.006050259,
0.9800382715,
0.6253065879,
0.5096049601
] | null | null | [
0.198857,
0.082299,
0.200845,
0.067305,
0.09367,
0.039393,
-0.051604,
0.093542,
0.004933,
-0.0656,
-0.340128,
-0.323512
] | {
"partial_charges": [
-0.011285,
-0.317355,
0.008455,
-0.332378,
0.417259,
0.320169,
0.252419,
0.420162,
0.284688,
0.259974,
-0.657082,
-0.645024
],
"bond_order_sums": [
3.669509,
3.972469,
3.721865,
4.090267,
2.67643,
2.809042,
2.88504,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Br",
"Ga",
"Ge",
"Ir"
] | 4 | {
"Ga": 2,
"Ge": 1,
"Ir": 1,
"Br": 1
} | {
"Ga": 2,
"Ge": 1,
"Ir": 1,
"Br": 1
} | Ga2GeIrBr | ABCD2 | Br-Ga-Ge-Ir | 114.501389 | 7.022139 | 22.900278 | {
"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": [
[
4.92457786,
0,
0
],
[
0,
4.92457786,
0
],
[
0,
0,
4.72142113
]
],
"pbc": [
true,
... | -22.810023 | [
[
0.02037058,
0.74039609,
-0.02013089
],
[
0.86538844,
-0.01809698,
-0.09898898
],
[
0.02379526,
0.12993399,
0.21118344
],
[
-0.86393987,
-0.94065324,
-0.12369488
],
[
-0.04561442,
0.08842014,
0.0316313
]
] | [
-0.198047657,
0.076529947,
-0.000757403,
0.076529994,
-0.069757971,
0.05363817,
-0.000757388,
0.053638231,
-0.239334942
] | matpes-custom_67510f51969bff2ecc001933 | null | PBE | null | null | [
0.7409497846,
0.8712195308,
0.249093359,
1.2831683601,
0.1043998832
] | null | null | [
-0.023755,
-0.024255,
-0.046356,
0.243626,
-0.14926
] | {
"partial_charges": [
0.524055,
0.52284,
0.527628,
-1.162446,
-0.412078
],
"bond_order_sums": [
2.783675,
2.785341,
3.441385,
6.403613,
1.385173
],
"spin_moments": [
-0.000029,
-0.00003,
0.000045,
0.000035,
0.000017
],
"dipoles": [
[
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
16 | [
"Bi",
"Er",
"N"
] | 3 | {
"Er": 8,
"Bi": 6,
"N": 2
} | {
"Er": 4,
"Bi": 3,
"N": 1
} | Er4Bi3N | AB3C4 | Bi-Er-N | 519.583374 | 8.373168 | 32.473961 | {
"crystal_system": "monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.25445799,
0,
0
],
[
0,
8.57722128,
0
],
[
0,
0,
9.685431
]
],
"pbc": [
true,
... | -88.134271 | [
[
-0.0463374,
-0.06604784,
0.04937006
],
[
-0.05693215,
-0.0391393,
-0.05761584
],
[
-0.03262102,
0.02238904,
-0.14214145
],
[
-0.11252809,
-0.0204746,
0.03368177
],
[
0.12211955,
0.0527909,
-0.13177801
],
[
0.01426708,
-0.22462... | [
0.215749677,
-0.018976105,
-0.021493009,
-0.018976019,
0.261668278,
0.045756643,
-0.021493096,
0.045756506,
-0.003725741
] | matpes-custom_67510f51969bff2ecc001934 | null | PBE | null | null | [
0.0945879201,
0.089959655,
0.1475452197,
0.119231883,
0.1872578637,
0.2254112217,
0.0705721397,
0.1603817473,
0.0492814017,
0.1279435435,
0.0720021254,
0.1208253627,
0.0553443456,
0.1170667317,
0.3387948683,
0.4024779206
] | null | null | [
0.715449,
0.697607,
0.723164,
0.738039,
0.676235,
0.695233,
0.737203,
0.726746,
-0.51131,
-0.512061,
-0.517905,
-0.511663,
-0.517101,
-0.51615,
-1.321897,
-1.301589
] | {
"partial_charges": [
1.502292,
1.30607,
1.529583,
1.549736,
1.288922,
1.489646,
1.545686,
1.529413,
-1.431302,
-1.379082,
-1.385303,
-1.427461,
-1.384536,
-1.382164,
-1.676484,
-1.675018
],
"bond_order_sums": [
2.732764,
3.277108,
2.665... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Co",
"Pt",
"W"
] | 3 | {
"Co": 18,
"Pt": 36,
"W": 18
} | {
"Co": 1,
"Pt": 2,
"W": 1
} | CoPt2W | ABC2 | Co-Pt-W | 1,035.680758 | 18.266656 | 14.384455 | {
"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": [
[
9.4661342,
-0.00270504,
-0.03977708
],
[
4.77629961,
13.3717722,
0.05966562
],
[
-9.45263469,
-6.73371561,
... | -577.027631 | [
[
-0.54523418,
-0.64833817,
-0.754005
],
[
-0.10717382,
0.2447746,
-0.36998701
],
[
-0.1227566,
0.31216371,
0.9491554
],
[
-1.07414874,
1.35888596,
-1.83532684
],
[
-0.61524444,
-1.37234795,
1.70490163
],
[
-0.05760269,
-1.11310... | [
-6.590534414,
-1.419507391,
1.139088036,
-1.419507064,
-10.463106945,
-0.08140593,
1.139088195,
-0.081405469,
-8.161540353
] | matpes-custom_67510f51969bff2ecc001935 | null | PBE | null | null | [
1.1340838742,
0.4563893295,
1.0066833355,
2.523646405,
2.2734454435,
1.2330089259,
0.6926782513,
3.2419275977,
1.1755330902,
3.13679355,
1.7919940094,
0.3444614032,
1.8480885355,
1.2126369659,
4.278592768,
0.4658281203,
0.8028101528,
1.9550524802,
3.3239239488,
0.640635213,
2... | null | null | [
-0.201015,
-0.185567,
-0.194981,
-0.198654,
-0.20318,
-0.20068,
-0.201459,
-0.185944,
-0.197533,
-0.19268,
-0.192005,
-0.197762,
-0.199293,
-0.185491,
-0.183827,
-0.208863,
-0.197175,
-0.200507,
0.049695,
0.043008,
0.032747,
0.053267,
0.024485,
0.061438,
0.03817,
0.... | {
"partial_charges": [
-0.223478,
-0.195649,
-0.230007,
-0.194864,
-0.248172,
-0.208747,
-0.237285,
-0.155634,
-0.209585,
-0.157368,
-0.195307,
-0.229469,
-0.235383,
-0.192381,
-0.153151,
-0.247735,
-0.208964,
-0.214104,
-0.083607,
-0.099... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Bi",
"La",
"P",
"S"
] | 4 | {
"La": 1,
"Bi": 1,
"P": 1,
"S": 2
} | {
"La": 1,
"Bi": 1,
"P": 1,
"S": 2
} | LaBiPS2 | ABCD2 | Bi-La-P-S | 138.234823 | 5.321391 | 27.646965 | {
"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": [
[
5.15662676,
0,
0
],
[
0,
5.15662676,
0
],
[
0,
0,
5.19859596
]
],
"pbc": [
true,
... | -24.814741 | [
[
0.93383158,
0.03240398,
-0.26653955
],
[
0.26724939,
-0.07136424,
-0.03763953
],
[
-0.62133456,
0.04699108,
0.02123377
],
[
-0.53070015,
-0.03828131,
-0.33384039
],
[
-0.04904626,
0.03025048,
0.61678569
]
] | [
-0.391293949,
-0.162599489,
-0.512115663,
-0.16259956,
-1.066477656,
0.066639656,
-0.512115665,
0.066639608,
-0.413724402
] | matpes-custom_67510f51969bff2ecc001936 | null | PBE | null | null | [
0.9716659763,
0.2791627221,
0.6234706649,
0.6281381328,
0.6194717222
] | null | null | [
0.684224,
0.462113,
-0.434016,
-0.370344,
-0.341976
] | {
"partial_charges": [
1.500341,
1.10714,
-0.947821,
-0.871402,
-0.788259
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"bond_order_sums": [
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4 | [
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"Zr"
] | 3 | {
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"Ti": 1,
"Ag": 2
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"Ti": 1,
"Ag": 2
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8 | [
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"Nd",
"Rh"
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"Rh": 5
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"Rh": 5
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4 | [
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"Zn"
] | 3 | {
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"Zn": 2
} | {
"Ba": 1,
"Sr": 1,
"Zn": 2
} | BaSrZn2 | ABC2 | Ba-Sr-Zn | 124.973744 | 4.727086 | 31.243436 | {
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6 | [
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"Sb"
] | 3 | {
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"Sb": 2,
"Rh": 2
} | {
"Rb": 1,
"Sb": 1,
"Rh": 1
} | RbSbRh | ABC | Rb-Rh-Sb | 179.404819 | 5.741077 | 29.900803 | {
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60 | [
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"Na",
"P"
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"F": 12
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"F": 1
} | NaPAu2F | ABCD2 | Au-F-Na-P | 1,183.928609 | 7.858219 | 19.732143 | {
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8 | [
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} | {
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"Br": 1,
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20 | [
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"Pb"
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"Er": 6,
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} | {
"Er": 3,
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"Pb": 4
} | Er3Hg3Pb4 | A3B3C4 | Er-Hg-Pb | 548.533099 | 11.69934 | 27.426655 | {
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72 | [
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} | {
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} | NdSmDy5Tm2 | ABC2D5 | Dy-Nd-Sm-Tm | 2,346.498157 | 8.180462 | 32.590252 | {
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60 | [
"In",
"Mo",
"Pd",
"Zn"
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"In": 24,
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} | {
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5 | [
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"Ru",
"V"
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"Os": 1,
"Ru": 1
} | {
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64 | [
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"Hg",
"Nd",
"Tl"
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"Nd": 32,
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"Cd": 8,
"Hg": 16
} | {
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} | Nd4TlCdHg2 | ABC2D4 | Cd-Hg-Nd-Tl | 1,846.578345 | 9.315834 | 28.852787 | {
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5 | [
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"O",
"Si"
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"Cu": 1,
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"O": 1
} | {
"Cu": 1,
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"O": 1
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76 | [
"Dy",
"Li",
"Sr"
] | 3 | {
"Sr": 8,
"Li": 64,
"Dy": 4
} | {
"Sr": 2,
"Li": 16,
"Dy": 1
} | Sr2Li16Dy | AB2C16 | Dy-Li-Sr | 1,867.321873 | 1.59639 | 24.570025 | {
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4 | [
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"Mg",
"Rh"
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"Rh": 1,
"Cl": 2
} | {
"Mg": 1,
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"Cl": 2
} | MgRhCl2 | ABC2 | Cl-Mg-Rh | 82.12774 | 4.005713 | 20.531935 | {
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5 | [
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"Bi",
"P"
] | 3 | {
"Ba": 1,
"Bi": 3,
"P": 1
} | {
"Ba": 1,
"Bi": 3,
"P": 1
} | BaBi3P | ABC3 | Ba-Bi-P | 173.870071 | 7.594926 | 34.774014 | {
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4 | [
"S",
"V",
"Zr"
] | 3 | {
"Zr": 1,
"V": 2,
"S": 1
} | {
"Zr": 1,
"V": 2,
"S": 1
} | ZrV2S | ABC2 | S-V-Zr | 58.22399 | 6.42187 | 14.555997 | {
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4 | [
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5 | [
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8 | [
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"P",
"Pt"
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"Pt": 2
} | {
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} | MnP2Pt | ABC2 | Mn-P-Pt | 139.680962 | 7.417441 | 17.46012 | {
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72 | [
"Al",
"Be",
"Hg"
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"Hg": 36
} | {
"Be": 1,
"Al": 1,
"Hg": 2
} | BeAlHg2 | ABC2 | Al-Be-Hg | 1,332.097783 | 9.809335 | 18.501358 | {
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60 | [
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"Cu",
"I",
"V"
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"V": 12,
"Cu": 24,
"Bi": 12,
"I": 12
} | {
"V": 1,
"Cu": 2,
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"I": 1
} | VCu2BiI | ABCD2 | Bi-Cu-I-V | 1,541.448596 | 6.643477 | 25.69081 | {
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72 | [
"Bi",
"Li",
"Pb",
"S"
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"Li": 12,
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"S": 36
} | {
"Li": 2,
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"S": 6
} | Li2Bi3PbS6 | AB2C3D6 | Bi-Li-Pb-S | 1,722.415597 | 6.018223 | 23.922439 | {
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"number": 1,
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60 | [
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"N",
"P",
"Se"
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"P": 12,
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"N": 4
} | {
"Er": 8,
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"N": 1
} | Er8P3Se3N | AB3C3D8 | Er-N-P-Se | 1,381.014044 | 8.089208 | 23.016901 | {
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5 | [
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56 | [
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"Pr"
] | 3 | {
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"Cd": 8,
"Co": 16
} | {
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"Cd": 1,
"Co": 2
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6 | [
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"Os"
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} | {
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"La": 4,
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} | KLa4Os | ABC4 | K-La-Os | 187.267153 | 6.960326 | 31.211192 | {
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4 | [
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"O"
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"O": 1
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"H": 1,
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"O": 1
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60 | [
"I",
"Na",
"O",
"Ta"
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"Na": 12,
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"I": 12,
"O": 24
} | {
"Na": 1,
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"I": 1,
"O": 2
} | NaTaIO2 | ABCD2 | I-Na-O-Ta | 1,033.163922 | 6.998055 | 17.219399 | {
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8 | [
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"Pd",
"Pm",
"Rh"
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"Ga": 4,
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} | {
"Pm": 1,
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"Rh": 1
} | PmGa4Pd2Rh | ABC2D4 | Ga-Pd-Pm-Rh | 140.605907 | 8.735031 | 17.575738 | {
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5 | [
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"In",
"O"
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"In": 1,
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"O": 2
} | {
"In": 1,
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"Bi": 1,
"O": 2
} | InGeBiO2 | ABCD2 | Bi-Ge-In-O | 93.615289 | 7.599578 | 18.723058 | {
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5 | [
"H",
"Hf",
"Pt",
"Ta"
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"H": 1,
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} | {
"Hf": 2,
"Ta": 1,
"H": 1,
"Pt": 1
} | Hf2TaHPt | ABCD2 | H-Hf-Pt-Ta | 77.489049 | 15.729559 | 15.49781 | {
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5 | [
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8 | [
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"O"
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"F": 4
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72 | [
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5 | [
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14 | [
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"O",
"Pb"
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"O": 8
} | {
"Hg": 1,
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"Au": 1,
"O": 4
} | HgPbAuO4 | ABCD4 | Au-Hg-O-Pb | 232.449588 | 9.554695 | 16.603542 | {
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4 | [
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"Cu",
"Pb"
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"Cu": 1,
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"Cl": 2
} | {
"Cu": 1,
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"Cl": 2
} | CuPbCl2 | ABC2 | Cl-Cu-Pb | 93.900428 | 6.041788 | 23.475107 | {
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"symbol": "P1",
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8 | [
"C",
"Fe",
"Pm",
"Sm"
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"Pm": 2,
"Sm": 2,
"Fe": 2,
"C": 2
} | {
"Pm": 1,
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"Fe": 1,
"C": 1
} | PmSmFeC | ABCD | C-Fe-Pm-Sm | 158.942355 | 7.589341 | 19.867794 | {
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"symbol": "P1",
"number": 1,
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72 | [
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"Ni"
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"Ni": 12
} | {
"K": 1,
"In": 4,
"Ni": 1
} | KIn4Ni | ABC4 | In-K-Ni | 1,949.970357 | 5.692554 | 27.082922 | {
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"number": 1,
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72 | [
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3 | [
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"Ta"
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"Cu": 1,
"Se": 1
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"Ta": 1,
"Cu": 1,
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80 | [
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"Mg",
"Pm"
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"Ir": 2
} | PmMg(H3Ir)2 | ABC2D6 | H-Ir-Mg-Pm | 774.870461 | 9.596934 | 9.685881 | {
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4 | [
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"Ni"
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"Ni": 1,
"Ag": 1
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"Ag": 1
} | Ho2NiAg | ABC2 | Ag-Ho-Ni | 95.678992 | 8.615564 | 23.919748 | {
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4 | [
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"Eu",
"Lu"
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"Eu": 2,
"Lu": 1,
"Al": 1
} | {
"Eu": 2,
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"Al": 1
} | Eu2LuAl | ABC2 | Al-Eu-Lu | 117.780666 | 7.132136 | 29.445166 | {
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4 | [
"F",
"O",
"Tc"
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"Tc": 2,
"O": 1,
"F": 1
} | {
"Tc": 2,
"O": 1,
"F": 1
} | Tc2OF | ABC2 | F-O-Tc | 46.908005 | 8.177301 | 11.727001 | {
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3 | [
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"In",
"Sm"
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"Ca": 1,
"Sm": 1,
"In": 1
} | {
"Ca": 1,
"Sm": 1,
"In": 1
} | CaSmIn | ABC | Ca-In-Sm | 95.854855 | 5.288094 | 31.951618 | {
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4 | [
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"N",
"Tc"
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"N": 2,
"F": 1
} | {
"Tc": 1,
"N": 2,
"F": 1
} | TcN2F | ABC2 | F-N-Tc | 34.686252 | 6.942167 | 8.671563 | {
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5 | [
"Pt",
"Sb"
] | 2 | {
"Sb": 2,
"Pt": 3
} | {
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"Pt": 3
} | Sb2Pt3 | A2B3 | Pt-Sb | 102.446777 | 13.433398 | 20.489355 | {
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"symbol": "Cm",
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4 | [
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"Cl",
"Mn"
] | 3 | {
"Mn": 1,
"Cd": 2,
"Cl": 1
} | {
"Mn": 1,
"Cd": 2,
"Cl": 1
} | MnCd2Cl | ABC2 | Cd-Cl-Mn | 89.22982 | 5.866016 | 22.307455 | {
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7 | [
"Er",
"Nd",
"Pb"
] | 3 | {
"Nd": 2,
"Er": 3,
"Pb": 2
} | {
"Nd": 2,
"Er": 3,
"Pb": 2
} | Nd2Er3Pb2 | A2B2C3 | Er-Nd-Pb | 222.55896 | 8.98812 | 31.794137 | {
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"symbol": "P1",
"number": 1,
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5 | [
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"Te"
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"Cs": 1,
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"N": 1
} | {
"Cs": 1,
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"N": 1
} | CsTe2SeN | ABCD2 | Cs-N-Se-Te | 187.763305 | 4.254501 | 37.552661 | {
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5 | [
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"Hf"
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"Cl": 1
} | Hf2GaFeCl | ABCD2 | Cl-Fe-Ga-Hf | 87.010264 | 9.885741 | 17.402053 | {
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72 | [
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"Th"
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} | {
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"Ge": 1
} | Pm2ThGe | ABC2 | Ge-Pm-Th | 1,981.003931 | 8.972597 | 27.513943 | {
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5 | [
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"N",
"P"
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"Be": 1,
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"Cl": 2
} | {
"Be": 1,
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54 | [
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"Tl"
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"Ga": 36
} | {
"Na": 1,
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"Ga": 6
} | Na(TlGa3)2 | AB2C6 | Ga-Na-Tl | 1,284.142101 | 6.595601 | 23.780409 | {
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60 | [
"I",
"Si",
"Te",
"Zr"
] | 4 | {
"Zr": 12,
"Si": 12,
"Te": 24,
"I": 12
} | {
"Zr": 1,
"Si": 1,
"Te": 2,
"I": 1
} | ZrSiTe2I | ABCD2 | I-Si-Te-Zr | 1,764.518973 | 5.662399 | 29.40865 | {
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"symbol": "P1",
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} |
16 | [
"Co",
"Cs",
"Fe",
"Se"
] | 4 | {
"Cs": 4,
"Fe": 2,
"Co": 2,
"Se": 8
} | {
"Cs": 2,
"Fe": 1,
"Co": 1,
"Se": 4
} | Cs2FeCoSe4 | ABC2D4 | Co-Cs-Fe-Se | 526.858064 | 4.389978 | 32.928629 | {
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"symbol": "P1",
"number": 1,
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} |
3 | [
"Cu",
"Mo",
"Zn"
] | 3 | {
"Zn": 1,
"Cu": 1,
"Mo": 1
} | {
"Zn": 1,
"Cu": 1,
"Mo": 1
} | ZnCuMo | ABC | Cu-Mo-Zn | 48.113424 | 7.761803 | 16.037808 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
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... | -13.135047 | [
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} |
12 | [
"Co",
"Ni"
] | 2 | {
"Co": 4,
"Ni": 8
} | {
"Co": 1,
"Ni": 2
} | CoNi2 | AB2 | Co-Ni | 159.876609 | 7.325305 | 13.323051 | {
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"symbol": "P1",
"number": 1,
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... | -63.585921 | [
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} |
8 | [
"Cd",
"In",
"Sb"
] | 3 | {
"Cd": 4,
"In": 2,
"Sb": 2
} | {
"Cd": 2,
"In": 1,
"Sb": 1
} | Cd2InSb | ABC2 | Cd-In-Sb | 216.113216 | 7.090475 | 27.014152 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
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"symprec": 0.1,
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],
"pbc": ... | -15.339746 | [
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} |
6 | [
"Co",
"Cu",
"Tm"
] | 3 | {
"Tm": 2,
"Co": 2,
"Cu": 2
} | {
"Tm": 1,
"Co": 1,
"Cu": 1
} | TmCoCu | ABC | Co-Cu-Tm | 105.031509 | 9.214441 | 17.505252 | {
"crystal_system": "orthorhombic",
"symbol": "Ima2",
"number": 46,
"point_group": "mm2",
"symprec": 0.1,
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} | {
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0.025... | [
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} |
4 | [
"Bi",
"Eu",
"Li",
"Nd"
] | 4 | {
"Li": 1,
"Nd": 1,
"Eu": 1,
"Bi": 1
} | {
"Li": 1,
"Nd": 1,
"Eu": 1,
"Bi": 1
} | LiNdEuBi | ABCD | Bi-Eu-Li-Nd | 119.261501 | 7.130613 | 29.815375 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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... | -23.374233 | [
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} |
60 | [
"Ag",
"P",
"Sb",
"Te"
] | 4 | {
"Ag": 12,
"Sb": 24,
"Te": 12,
"P": 12
} | {
"Ag": 1,
"Sb": 2,
"Te": 1,
"P": 1
} | AgSb2TeP | ABCD2 | Ag-P-Sb-Te | 1,717.400218 | 5.916932 | 28.623337 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
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],
"pbc": [
true,... | -194.273935 | [
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0.046356... | [
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10 | [
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60 | [
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"O"
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4 | [
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76 | [
"In",
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5 | [
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72 | [
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"Mo"
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} | {
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} | MgCrMo2 | ABC2 | Cr-Mg-Mo | 1,128.10906 | 7.105566 | 15.668181 | {
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8 | [
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} |
4 | [
"Ag",
"Mn",
"Mo"
] | 3 | {
"Mn": 2,
"Ag": 1,
"Mo": 1
} | {
"Mn": 2,
"Ag": 1,
"Mo": 1
} | Mn2AgMo | ABC2 | Ag-Mn-Mo | 61.089972 | 8.526522 | 15.272493 | {
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"symbol": "P1",
"number": 1,
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11 | [
"Cs",
"S",
"Ti"
] | 3 | {
"Cs": 5,
"Ti": 1,
"S": 5
} | {
"Cs": 5,
"Ti": 1,
"S": 5
} | Cs5TiS5 | AB5C5 | Cs-S-Ti | 422.545277 | 3.429655 | 38.413207 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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4 | [
"Ag",
"In",
"Ir"
] | 3 | {
"In": 1,
"Ag": 2,
"Ir": 1
} | {
"In": 1,
"Ag": 2,
"Ir": 1
} | InAg2Ir | ABC2 | Ag-In-Ir | 69.90985 | 12.417168 | 17.477462 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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],
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... | -16.342141 | [
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} |
4 | [
"Co",
"Hg"
] | 2 | {
"Co": 2,
"Hg": 2
} | {
"Co": 1,
"Hg": 1
} | CoHg | AB | Co-Hg | 65.914933 | 13.075896 | 16.478733 | {
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"symbol": "P1",
"number": 1,
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7 | [
"Na",
"Pd",
"Tl"
] | 3 | {
"Na": 2,
"Tl": 4,
"Pd": 1
} | {
"Na": 2,
"Tl": 4,
"Pd": 1
} | Na2Tl4Pd | AB2C4 | Na-Pd-Tl | 187.551199 | 8.587582 | 26.793028 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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0.49902... | [
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5 | [
"O",
"Re",
"Ru",
"Sc"
] | 4 | {
"Sc": 2,
"Re": 1,
"Ru": 1,
"O": 1
} | {
"Sc": 2,
"Re": 1,
"Ru": 1,
"O": 1
} | Sc2ReRuO | ABCD2 | O-Re-Ru-Sc | 115.181524 | 5.668482 | 23.036305 | {
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"symbol": "Pm",
"number": 6,
"point_group": "m",
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} | {
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... | -35.036084 | [
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} |
60 | [
"Pd",
"Si",
"Ti"
] | 3 | {
"Ti": 12,
"Si": 24,
"Pd": 24
} | {
"Ti": 1,
"Si": 2,
"Pd": 2
} | Ti(SiPd)2 | AB2C2 | Pd-Si-Ti | 900.157837 | 7.014614 | 15.002631 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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... | -360.694331 | [
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54 | [
"Co",
"Mn",
"V"
] | 3 | {
"Mn": 18,
"V": 27,
"Co": 9
} | {
"Mn": 2,
"V": 3,
"Co": 1
} | Mn2V3Co | AB2C3 | Co-Mn-V | 644.972588 | 7.452672 | 11.943937 | {
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"symbol": "P1",
"number": 1,
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8 | [
"Ho",
"Pu",
"S",
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"Pu": 2,
"S": 4
} | HoTm(PuS2)2 | ABC2D4 | Ho-Pu-S-Tm | 168.996849 | 9.335789 | 21.124606 | {
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5 | [
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"Ge",
"S"
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"Au": 3,
"S": 1
} | {
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"S": 1
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64 | [
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"Br",
"Y"
] | 3 | {
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"Y": 16,
"Br": 16
} | {
"Ba": 2,
"Y": 1,
"Br": 1
} | Ba2YBr | ABC2 | Ba-Br-Y | 2,983.482609 | 3.949151 | 46.616916 | {
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11 | [
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"Si",
"Sm"
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"H": 2,
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} | {
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"Au": 4
} | Sm3Si2(HAu2)2 | A2B2C3D4 | Au-H-Si-Sm | 212.103606 | 10.155133 | 19.282146 | {
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8 | [
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"Tl": 2,
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} | {
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"Se": 4
} | Tl2GaHgSe4 | ABC2D4 | Ga-Hg-Se-Tl | 232.077238 | 7.118763 | 29.009655 | {
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4 | [
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"Br",
"Ir"
] | 3 | {
"Ir": 2,
"Au": 1,
"Br": 1
} | {
"Ir": 2,
"Au": 1,
"Br": 1
} | Ir2AuBr | ABC2 | Au-Br-Ir | 67.341691 | 16.306719 | 16.835423 | {
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3.04514... | -17.912621 | [
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5 | [
"P",
"Rh",
"S",
"Tl"
] | 4 | {
"Tl": 1,
"P": 1,
"Rh": 1,
"S": 2
} | {
"Tl": 1,
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"Rh": 1,
"S": 2
} | TlPRhS2 | ABCD2 | P-Rh-S-Tl | 108.302794 | 6.169634 | 21.660559 | {
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"number": 1,
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3 | [
"Os",
"Pb",
"Zr"
] | 3 | {
"Zr": 1,
"Os": 1,
"Pb": 1
} | {
"Zr": 1,
"Os": 1,
"Pb": 1
} | ZrOsPb | ABC | Os-Pb-Zr | 68.708469 | 11.809739 | 22.902823 | {
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"number": 160,
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3 | [
"Os",
"P",
"Te"
] | 3 | {
"Te": 1,
"P": 1,
"Os": 1
} | {
"Te": 1,
"P": 1,
"Os": 1
} | TePOs | ABC | Os-P-Te | 56.246751 | 10.297524 | 18.748917 | {
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],
[
1.50680678,
-1.50680678,
6.19330286
],
[
1.50680678,
1.50680678,
... | -18.898836 | [
[
-0.08172664,
0.10286303,
0.19240274
],
[
0.15843312,
-0.12532566,
-0.95930249
],
[
-0.07670648,
0.02246263,
0.76689975
]
] | [
0.891294271,
0.650316005,
-1.157500128,
0.650316516,
1.044935607,
0.977785887,
-1.157500307,
0.977786089,
3.66663785
] | matpes-custom_67510f51969bff2ecc00198f | null | PBE | null | null | [
0.2329782414,
0.9803411865,
0.7710536171
] | null | null | [
0.068535,
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0.259806
] | {
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0.151786,
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],
"bond_order_sums": [
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"spin_moments": [
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0.000021,
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],
"dipoles": [
[
0.006077,
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-0.008963
],
[
0.006792,
-0.00585... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Re",
"Rh"
] | 2 | {
"Re": 1,
"Rh": 3
} | {
"Re": 1,
"Rh": 3
} | ReRh3 | AB3 | Re-Rh | 104.792216 | 7.842565 | 26.198054 | {
"crystal_system": "monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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0,
0
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[
0,
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0
],
[
0,
0,
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]
],
"pbc": [
true,
... | -27.392113 | [
[
1.58241508,
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-0.29772139
],
[
-0.00480697,
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0.25101363
],
[
-0.05567483,
0.15085494,
-0.0127558
],
[
-1.52193328,
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0.05946355
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] | [
-1.439087715,
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0.113328254,
0.030236727,
0.114008373,
-0.024442965,
0.113328239,
-0.024442996,
0.060928033
] | matpes-custom_67510f51969bff2ecc001990 | null | PBE | null | null | [
1.6180237888,
0.2512302393,
0.1613059517,
1.5231954973
] | null | null | [
-0.146998,
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0.048462,
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0.000027,
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"dipoles": [
[
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... | {
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ce",
"Nd",
"Pt",
"Rh"
] | 4 | {
"Ce": 1,
"Nd": 1,
"Pt": 1,
"Rh": 1
} | {
"Ce": 1,
"Nd": 1,
"Pt": 1,
"Rh": 1
} | CeNdPtRh | ABCD | Ce-Nd-Pt-Rh | 93.109832 | 10.3857 | 23.277458 | {
"crystal_system": "orthorhombic",
"symbol": "Amm2",
"number": 38,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
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],
[
0,
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0
],
[
-1.93849223,
0,
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]
],
"pbc": [
... | -27.622128 | [
[
-0.06210388,
-0.05540714,
-0.15172916
],
[
0.22041308,
-0.03605046,
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],
[
-0.12981152,
0.01305404,
0.1513353
],
[
-0.02849768,
0.07840355,
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] | [
-0.536867466,
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0.060397575,
0.006272853,
-0.147305395,
0.206965715,
0.060397921,
0.206965753,
-0.53724466
] | matpes-custom_67510f51969bff2ecc001991 | null | PBE | null | null | [
0.1730565834,
0.3564307411,
0.1998094385,
0.2896582279
] | null | null | [
0.080922,
0.15713,
-0.044097,
-0.193955
] | {
"partial_charges": [
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],
"bond_order_sums": [
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4.102706,
4.203859
],
"spin_moments": [
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-0.002044,
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],
"dipoles": [
[
-0.000153,
0.001388,
0.206665... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
56 | [
"H",
"Pd",
"Sr"
] | 3 | {
"Sr": 12,
"H": 36,
"Pd": 8
} | {
"Sr": 3,
"H": 9,
"Pd": 2
} | Sr3H9Pd2 | A2B3C9 | H-Pd-Sr | 662.7115 | 4.858717 | 11.834134 | {
"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": [
[
10.72981776,
0,
0
],
[
-5.36490888,
9.29229444,
0
],
[
0,
0,
6.64674777
]
],
"pbc": [
... | -197.20978 | [
[
0.06647611,
0.11763221,
1.0857464
],
[
0.44371171,
1.56378631,
-0.11207463
],
[
0.59417932,
-0.90142417,
1.17629009
],
[
-0.32648259,
-0.04473437,
0.69967433
],
[
0.53433447,
0.06860434,
-1.08171251
],
[
-0.78069245,
-1.270877... | [
-4.81971687,
-1.050541924,
1.219418416,
-1.05054206,
-6.169079456,
1.129597534,
1.219418333,
1.129597319,
-5.053936855
] | matpes-custom_67510f51969bff2ecc001992 | null | PBE | null | null | [
1.0941214079,
1.6293766991,
1.5966442855,
0.7733926645,
1.2084377665,
2.2325571941,
0.9786941329,
1.5850851156,
2.0780023813,
0.8863035394,
0.9466978208,
0.4894931762,
0.9765077982,
0.581926642,
1.2809409238,
1.1498398123,
1.458517839,
0.9100554137,
1.5290604685,
0.201296612,
... | null | null | [
0.069222,
0.018305,
0.080079,
0.219252,
0.042938,
0.166937,
0.106497,
0.114184,
0.063596,
0.119547,
0.072382,
0.166263,
-0.098858,
-0.106965,
-0.094498,
-0.099769,
-0.103008,
-0.118641,
-0.077089,
-0.078566,
-0.110838,
-0.096096,
-0.123278,
-0.082799,
-0.133953,
-0.... | {
"partial_charges": [
1.097924,
1.15481,
1.112163,
1.126635,
1.165747,
1.154739,
1.166881,
1.176726,
1.164036,
1.122451,
1.15781,
1.112987,
-0.378891,
-0.376147,
-0.332107,
-0.315723,
-0.363786,
-0.476212,
-0.2804,
-0.230839,
-0.3869... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Co",
"Rh",
"Sc"
] | 3 | {
"Sc": 1,
"Co": 3,
"Rh": 1
} | {
"Sc": 1,
"Co": 3,
"Rh": 1
} | ScCo3Rh | ABC3 | Co-Rh-Sc | 78.81302 | 6.840396 | 15.762604 | {
"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": [
[
4.28745251,
0,
0
],
[
0,
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0
],
[
0,
0,
4.28745251
]
],
"pbc": [
true,
... | -27.860054 | [
[
-0.53683964,
-0.68270741,
-0.6175636
],
[
-0.01731946,
0.87517356,
-0.59946036
],
[
-0.34330849,
-0.40243052,
1.19240909
],
[
0.85831499,
0.35370958,
0.01407919
],
[
0.03915261,
-0.14374521,
0.01053569
]
] | [
-0.855602776,
-0.179631393,
0.262361491,
-0.179630651,
-0.682545934,
0.878956838,
0.262361253,
0.878955459,
-0.728731946
] | matpes-custom_67510f51969bff2ecc001993 | null | PBE | null | null | [
1.0656786602,
1.0609342331,
1.3044732579,
0.9284467204,
0.1493539857
] | null | null | [
-0.185484,
0.022133,
0.021754,
0.020254,
0.121342
] | {
"partial_charges": [
0.653103,
-0.138234,
-0.137594,
-0.142633,
-0.234641
],
"bond_order_sums": [
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3.339425,
3.337434,
3.372238,
3.00549
],
"spin_moments": [
-0.267696,
1.400361,
1.390151,
1.397663,
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],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Co",
"Cu",
"Hg"
] | 3 | {
"Co": 1,
"Cu": 1,
"Hg": 4
} | {
"Co": 1,
"Cu": 1,
"Hg": 4
} | CoCuHg4 | ABC4 | Co-Cu-Hg | 131.36152 | 11.690879 | 21.893587 | {
"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": [
[
0,
4.0347137,
4.0347137
],
[
4.0347137,
0,
4.0347137
],
[
4.0347137,
4.0347137,
0
]
],
"p... | -6.824539 | [
[
-0.15040704,
0.11684751,
-0.1215959
],
[
0.03604685,
-0.09732265,
0.02674326
],
[
0.05512777,
-0.349362,
-0.53887353
],
[
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-1.12559569,
0.86291232
],
[
-0.08229085,
0.26761296,
-0.30130222
],
[
0.93714861,
1.187819... | [
-1.685660805,
-0.790698708,
0.012202475,
-0.790161585,
-1.343095699,
-0.0717823,
0.012549454,
-0.072521487,
-1.303337621
] | matpes-custom_67510f51969bff2ecc001995 | null | PBE | null | null | [
0.2259672126,
0.1071740433,
0.6445754877,
1.6262235379,
0.4113046415,
1.5147159027
] | null | null | [
-0.036334,
0.007422,
0.007027,
0.008249,
0.006095,
0.007541
] | {
"partial_charges": [
0.034473,
-0.012826,
-0.008918,
-0.003815,
-0.005538,
-0.003375
],
"bond_order_sums": [
1.932474,
1.739616,
3.346319,
3.404487,
3.310169,
3.383965
],
"spin_moments": [
2.075295,
0.006148,
0.002322,
0.002689,
0.003298,
... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
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