mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3
values | is_li_containing bool 2
classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2
classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1217337 | [
"Tc",
"W"
] | [
43,
43,
74,
74
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.1121160984039307,
"b": 4.518874168395996,
"c": 4.415078163146973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TcW | hard_negative | false | null | 0 | 0.105649 | 0.105649 | true | [
"metallic"
] | null |
mp-1217398 | [
"Mo",
"Tc"
] | [
43,
43,
42,
42
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.09810209274292,
"b": 4.480723857879639,
"c": 4.422491073608398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TcMo | hard_negative | false | null | 0 | 0.107978 | 0.107978 | true | [
"metallic"
] | null |
mp-1217811 | [
"Ta",
"W"
] | [
73,
73,
74,
74
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.228257656097412,
"b": 4.61405086517334,
"c": 4.521398544311523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TaW | hard_negative | false | null | 0 | 0.002593 | -0.049321 | true | [
"metallic"
] | null |
mp-1217812 | [
"V",
"Ta"
] | [
73,
73,
23,
23
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.213399887084961,
"b": 4.6155500411987305,
"c": 4.341361045837402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TaV | hard_negative | false | null | 0 | 0.163468 | 0.080268 | true | [
"metallic"
] | null |
mp-1217887 | [
"Ti",
"Ta"
] | [
73,
73,
22,
22
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.265751361846924,
"b": 4.594985485076904,
"c": 4.684128761291504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TaTi | hard_negative | false | null | 0 | 0.084322 | 0.084322 | true | [
"metallic"
] | null |
mp-1217892 | [
"Nb",
"Ta"
] | [
73,
73,
41,
41
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.3165361881256104,
"b": 4.697216987609863,
"c": 4.677345275878906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TaNb | hard_negative | false | null | 0 | 0.01121 | 0.01121 | true | [
"metallic"
] | null |
mp-1217894 | [
"Ta",
"Re"
] | [
73,
73,
75,
75
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.1926655769348145,
"b": 4.57863187789917,
"c": 4.444093227386475,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TaRe | hard_negative | false | null | 0 | 0.111332 | -0.249943 | true | [
"metallic"
] | null |
mp-1217895 | [
"Mo",
"Ta"
] | [
73,
73,
42,
42
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.2194159030914307,
"b": 4.65879487991333,
"c": 4.459989070892334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TaMo | hard_negative | false | null | 0 | 0 | -0.104204 | true | [
"metallic"
] | null |
mp-1217908 | [
"Ru",
"Ta"
] | [
73,
73,
44,
44
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.308243989944458,
"b": 4.683226108551025,
"c": 4.162423133850098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TaRu | hard_negative | false | null | 0 | 0.179704 | -0.166532 | true | [
"metallic"
] | null |
mp-1217988 | [
"Ru",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
44,
44
] | 8 | 2 | [
[
0.5,
0,
0.7638840079307556
],
[
0,
0,
0.5
],
[
0.5,
0,
0.23611600697040558
],
[
0,
0.5,
0.7638840079307556
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.23611600697040558
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 3.3381800651550293,
"b": 4.684621810913086,
"c": 8.814197540283203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ta3Ru | hard_negative | false | null | 0 | 0.112121 | -0.116556 | true | [
"metallic"
] | null |
mp-1218346 | [
"Ca",
"Sr"
] | [
38,
38,
20,
20
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 4.729207992553711,
"b": 6.396001815795898,
"c": 6.290046215057373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | SrCa | hard_negative | false | null | 0 | 0.036421 | 0.036421 | true | [
"metallic"
] | null |
mp-1218947 | [
"Sn",
"Bi"
] | [
50,
50,
83,
83
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.9416298866271973,
"b": 5.506214141845703,
"c": 5.552884101867676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | SnBi | hard_negative | false | null | 0 | 0.095372 | 0.095372 | true | [
"metallic"
] | null |
mp-1218950 | [
"Mo",
"Sn"
] | [
50,
50,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.737267017364502
],
[
0,
0,
0.5
],
[
0.5,
0,
0.26273301243782043
],
[
0,
0.5,
0.737267017364502
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.26273301243782043
]... | {
"a": 3.3257339000701904,
"b": 4.726078033447266,
"c": 8.842485427856445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | SnMo3 | hard_negative | false | null | 0 | 0.290505 | 0.290505 | true | [
"metallic"
] | null |
mp-1219456 | [
"Sb",
"Te"
] | [
51,
51,
52,
52
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.8389859199523926,
"b": 6.057645797729492,
"c": 4.986725807189941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | SbTe | hard_negative | false | null | 0 | 0.372412 | 0.050216 | true | [
"metallic"
] | null |
mp-1219460 | [
"Sb",
"Pb"
] | [
51,
51,
82,
82
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 4.151641845703125,
"b": 5.360658168792725,
"c": 5.453474998474121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | SbPb | hard_negative | false | null | 0 | 0.024368 | 0.024368 | true | [
"metallic"
] | null |
mp-1219485 | [
"Mo",
"Re"
] | [
75,
75,
42,
42
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.1322920322418213,
"b": 4.446177959442139,
"c": 4.457651138305664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ReMo | hard_negative | false | null | 0 | 0.113084 | 0.095507 | true | [
"metallic"
] | null |
mp-1219491 | [
"W",
"Re"
] | [
75,
75,
74,
74,
74,
74,
74,
74
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7507200241088867
],
[
0,
0,
0.5
],
[
0.5,
0,
0.24928000569343567
],
[
0,
0.5,
0.7507200241088867
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.24928000569343567
... | {
"a": 3.1575400829315186,
"b": 4.490742206573486,
"c": 8.979682922363281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ReW3 | hard_negative | false | null | 0 | 0.070336 | 0.070336 | true | [
"metallic"
] | null |
mp-1219493 | [
"Mo",
"Re"
] | [
75,
75,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7503470182418823
],
[
0,
0,
0.5
],
[
0.5,
0,
0.24965299665927887
],
[
0,
0.5,
0.7503470182418823
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.24965299665927887
... | {
"a": 3.139770030975342,
"b": 4.4674859046936035,
"c": 8.953998565673828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ReMo3 | hard_negative | false | null | 0 | 0.065106 | 0.056317 | true | [
"metallic"
] | null |
mp-1219670 | [
"Ga",
"Pu"
] | [
94,
94,
31,
31
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 2.743596076965332,
"b": 4.681046962738037,
"c": 5.342429161071777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | PuGa | hard_negative | false | null | 0 | 0.427613 | -0.13426 | true | [
"metallic"
] | null |
mp-1219694 | [
"Np",
"Pu"
] | [
94,
94,
93,
93
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8408780097961426,
"b": 4.343652248382568,
"c": 5.017577171325684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | PuNp | hard_negative | false | null | 0 | 0.829641 | 0.829641 | true | [
"metallic"
] | null |
mp-1220316 | [
"Nb",
"W"
] | [
41,
41,
74,
74
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.234858512878418,
"b": 4.547253608703613,
"c": 4.598494529724121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | NbW | hard_negative | false | null | 0 | 0 | -0.016963 | true | [
"metallic"
] | null |
mp-1220317 | [
"P",
"Nb"
] | [
41,
41,
15,
15
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | {
"a": 3.558058023452759,
"b": 4.988495826721191,
"c": 3.5554609298706055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | NbP | hard_negative | false | null | 0 | 0.620862 | -0.367801 | true | [
"metallic"
] | null |
mp-1220322 | [
"Nb",
"Re"
] | [
41,
41,
75,
75
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.186708927154541,
"b": 4.523364067077637,
"c": 4.530292987823486,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | NbRe | hard_negative | false | null | 0 | 0 | -0.178067 | true | [
"metallic"
] | null |
mp-1220323 | [
"Nb",
"Tc"
] | [
41,
41,
43,
43
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.1866650581359863,
"b": 4.596782207489014,
"c": 4.414472579956055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | NbTc | hard_negative | false | null | 0 | 0 | -0.147844 | true | [
"metallic"
] | null |
mp-1220325 | [
"Nb",
"Ru"
] | [
41,
41,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.274250030517578,
"b": 4.657866477966309,
"c": 4.237111568450928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | NbRu | hard_negative | false | null | 0 | 0.11839 | -0.115215 | true | [
"metallic"
] | null |
mp-1220327 | [
"Nb",
"Mo"
] | [
41,
41,
42,
42
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.2355220317840576,
"b": 4.600527286529541,
"c": 4.525364875793457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | NbMo | hard_negative | false | null | 0 | 0 | -0.068644 | true | [
"metallic"
] | null |
mp-1220334 | [
"V",
"Nb"
] | [
41,
41,
23,
23
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.230940103530884,
"b": 4.698034286499023,
"c": 4.2251763343811035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | NbV | hard_negative | false | null | 0 | 0.090806 | 0.090806 | true | [
"metallic"
] | null |
mp-1220496 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 26 | 2 | [
[
0.24514000117778778,
0,
0.7507320046424866
],
[
0.754859983921051,
0,
0.24926799535751343
],
[
0.754859983921051,
0,
0.7507320046424866
],
[
0.24514000117778778,
0,
0.24926799535751343
],
[
0.5,
0.7529159784317017,
0.5
],
[
0.5,
... | {
"a": 6.140604019165039,
"b": 8.814497947692871,
"c": 6.238076210021973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Nb8N5 | hard_negative | false | null | 0 | 0.103549 | -0.960551 | true | [
"metallic"
] | null |
mp-1220588 | [
"Si",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
14,
14
] | 8 | 2 | [
[
0.5,
0,
0.7726609706878662
],
[
0,
0,
0.5
],
[
0.5,
0,
0.2273389995098114
],
[
0,
0.5,
0.7726609706878662
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.2273389995098114
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]... | {
"a": 3.4539060592651367,
"b": 4.678133964538574,
"c": 8.546956062316895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Nb3Si | hard_negative | false | null | 0 | 0.252683 | -0.229461 | true | [
"metallic"
] | null |
mp-1220635 | [
"Nb",
"Pd"
] | [
41,
41,
41,
41,
41,
41,
46,
46
] | 8 | 2 | [
[
0.5,
0,
0.7602056860923767
],
[
0,
0,
0.5
],
[
0.5,
0,
0.2397942990064621
],
[
0,
0.5,
0.7602056860923767
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
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[
0,
0,
0
],
[
0.5,
0.5,
0
]... | {
"a": 3.4451849460601807,
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"c": 9.076713562011719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Nb3Pd | hard_negative | false | null | 0 | 0.014193 | -0.157794 | true | [
"metallic"
] | null |
mp-1220638 | [
"Nb",
"Bi"
] | [
41,
41,
41,
41,
41,
41,
83,
83
] | 8 | 2 | [
[
0.5,
0,
0.734807014465332
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[
0,
0,
0.5
],
[
0.5,
0,
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[
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0.5,
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[
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],
[
0,
0.5,
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[
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0,
0
],
[
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]... | {
"a": 3.550002098083496,
"b": 5.104373931884766,
"c": 9.081686019897461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Nb3Bi | hard_negative | false | null | 0 | 0.216663 | 0.186079 | true | [
"metallic"
] | null |
mp-1220645 | [
"Nb",
"Au"
] | [
41,
41,
41,
41,
41,
41,
79,
79
] | 8 | 2 | [
[
0.5,
0,
0.751899242401123
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[
0,
0,
0.5
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[
0.5,
0,
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[
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[
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[
0,
0,
0
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[
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]... | {
"a": 3.4782726764678955,
"b": 4.412065029144287,
"c": 9.352458000183105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Nb3Au | hard_negative | false | null | 0 | 0.013785 | -0.102267 | true | [
"metallic"
] | null |
mp-1220719 | [
"Nb",
"In"
] | [
41,
41,
41,
41,
41,
41,
49,
49
] | 8 | 2 | [
[
0.5,
0,
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[
0,
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0.5
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[
0.5,
0,
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[
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[
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[
0,
0,
0
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[
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]... | {
"a": 3.4752566814422607,
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"c": 9.452864646911621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Nb3In | hard_negative | false | null | 0 | 0.039307 | -0.009911 | true | [
"metallic"
] | null |
mp-1221387 | [
"Mo",
"W"
] | [
42,
42,
74,
74
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.1585652828216553,
"b": 4.46859884262085,
"c": 4.486594200134277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | MoW | hard_negative | false | null | 0 | 0 | -0.000451 | true | [
"metallic"
] | null |
mp-1221550 | [
"V",
"Mn"
] | [
25,
25,
23,
23
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 2.8782360553741455,
"b": 4.167156219482422,
"c": 3.969125986099243,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | MnV | hard_negative | false | null | 0 | 0.148973 | -0.049166 | true | [
"metallic"
] | null |
mp-1221603 | [
"Mn",
"Ni"
] | [
25,
25,
28,
28
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
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0.5
]
] | {
"a": 3.507133960723877,
"b": 4.115893840789795,
"c": 3.390091896057129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | MnNi | hard_negative | false | null | 0 | 0.123837 | -0.238701 | true | [
"metallic"
] | null |
mp-1221647 | [
"Cr",
"Mn"
] | [
25,
25,
24,
24
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 2.9204647541046143,
"b": 4.103127479553223,
"c": 3.935997724533081,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | MnCr | hard_negative | false | null | 0 | 0.234888 | 0.234888 | true | [
"metallic"
] | null |
mp-1222270 | [
"Li",
"Mg"
] | [
3,
3,
12,
12
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
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"b": 4.923896789550781,
"c": 4.888412952423096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | LiMg | hard_negative | true | 2 | 0 | 0.019148 | -0.033065 | true | [
"li",
"metallic"
] | null |
mp-1222304 | [
"Mg",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
12,
12
] | 8 | 2 | [
[
0.5,
0,
0.7505879998207092
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[
0,
0,
0.5
],
[
0.5,
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[
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[
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[
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0
],
[
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... | {
"a": 3.859488010406494,
"b": 5.39169979095459,
"c": 10.93740463256836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Lu3Mg | hard_negative | false | null | 0 | 0.102389 | 0.087089 | true | [
"metallic"
] | null |
mp-1223653 | [
"In",
"Sn"
] | [
49,
49,
50,
50,
50,
50,
50,
50,
50,
50
] | 10 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0
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[
0.5,
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0
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[
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0
],
[
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[
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0
],
[
0,
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0
],
[
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0.... | {
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"b": 28.975482940673828,
"c": 3.054079055786133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | InSn4 | hard_negative | false | null | 0 | 0.147846 | 0.147846 | true | [
"metallic"
] | null |
mp-1223839 | [
"Ag",
"In"
] | [
49,
49,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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0
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[
0.5,
0,
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[
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[
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[
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],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
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]... | {
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"b": 5.192302227020264,
"c": 9.859953880310059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | InAg3 | hard_negative | false | null | 0 | 0.108634 | 0.056602 | true | [
"metallic"
] | null |
mp-1224185 | [
"Co",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
27,
27,
27,
27
] | 16 | 2 | [
[
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0.25,
0
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[
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0.75,
0
],
[
0.5,
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[
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[
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0.5
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[
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[
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],
[
0.75,
... | {
"a": 9.250439643859863,
"b": 9.323973655700684,
"c": 3.9773108959198,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | In3Co | hard_negative | false | null | 0 | 0.079297 | 0.062964 | true | [
"metallic"
] | null |
mp-1224292 | [
"Hf",
"Ta"
] | [
72,
72,
73,
73
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
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]
] | {
"a": 3.4254939556121826,
"b": 4.799201965332031,
"c": 4.847555160522461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | HfTa | hard_negative | false | null | 0 | 0.157135 | 0.157135 | true | [
"metallic"
] | null |
mp-1224307 | [
"Nb",
"Hf"
] | [
72,
72,
41,
41
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
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0.5
]
] | {
"a": 3.4494800567626953,
"b": 4.857716083526611,
"c": 4.802594184875488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | HfNb | hard_negative | false | null | 0 | 0.113847 | 0.113847 | true | [
"metallic"
] | null |
mp-1224314 | [
"Mo",
"Hf"
] | [
72,
72,
42,
42
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
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0.5
]
] | {
"a": 3.342406988143921,
"b": 4.944933891296387,
"c": 4.4470109939575195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | HfMo | hard_negative | false | null | 0 | 0.199093 | 0.069078 | true | [
"metallic"
] | null |
mp-1224754 | [
"Fe",
"Pd"
] | [
26,
26,
26,
26,
26,
26,
46,
46
] | 8 | 2 | [
[
0.5,
0,
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[
0,
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0.5
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[
0.5,
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[
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[
0,
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],
[
0,
0,
0
],
[
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0
]... | {
"a": 2.9960899353027344,
"b": 4.2028398513793945,
"c": 8.22607135772705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Fe3Pd | hard_negative | false | null | 0 | 0.086785 | 0.050701 | true | [
"metallic"
] | null |
mp-1224761 | [
"Fe",
"Pt"
] | [
26,
26,
26,
26,
26,
26,
78,
78
] | 8 | 2 | [
[
0.5,
0,
0.7354609966278076
],
[
0,
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0.5
],
[
0.5,
0,
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[
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],
[
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],
[
0,
0.5,
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],
[
0,
0,
0
],
[
0.5,
0.5,
0
]... | {
"a": 3.0681819915771484,
"b": 4.240233898162842,
"c": 8.103031158447266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Fe3Pt | hard_negative | false | null | 0 | 0.125272 | 0.009275 | true | [
"metallic"
] | null |
mp-1224780 | [
"Fe",
"Ni"
] | [
26,
26,
26,
26,
26,
26,
28,
28
] | 8 | 2 | [
[
0.5,
0,
0.7510089874267578
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[
0,
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0.5
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[
0.5,
0,
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[
0,
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[
0.5,
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],
[
0,
0.5,
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],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 2.904036045074463,
"b": 3.9689059257507324,
"c": 7.980775833129883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Fe3Ni | hard_negative | false | null | 0 | 0.039597 | 0.005986 | true | [
"metallic"
] | null |
mp-1224892 | [
"Fe",
"Ga"
] | [
31,
31,
26,
26,
26,
26,
26,
26
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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[
0.5,
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[
0,
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[
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[
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[
0.5,
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0.5
],
[
0,
0.5,
0.25433599948883057
... | {
"a": 3.0726680755615234,
"b": 4.110971927642822,
"c": 7.895061016082764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | GaFe3 | hard_negative | false | null | 0 | 0.134864 | -0.000454 | true | [
"metallic"
] | null |
mp-1224945 | [
"Fe",
"Cu"
] | [
26,
26,
29,
29
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 2.8765439987182617,
"b": 3.975867986679077,
"c": 4.138134956359863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | FeCu | hard_negative | false | null | 0 | 0.17183 | 0.17183 | true | [
"metallic"
] | null |
mp-1224953 | [
"Fe",
"Cu"
] | [
26,
26,
29,
29,
29,
29,
29,
29
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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[
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[
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[
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[
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[
0.5,
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0.5
],
[
0,
0.5,
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... | {
"a": 2.8922479152679443,
"b": 4.018963813781738,
"c": 8.231361389160156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | FeCu3 | hard_negative | false | null | 0 | 0.105512 | 0.105512 | true | [
"metallic"
] | null |
mp-1224965 | [
"Fe",
"Ni"
] | [
26,
26,
28,
28
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 2.8740320205688477,
"b": 3.9626240730285645,
"c": 3.9492878913879395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | FeNi | hard_negative | false | null | 0 | 0.083232 | 0.016009 | true | [
"metallic"
] | null |
mp-1225016 | [
"Fe",
"Co"
] | [
26,
26,
27,
27
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
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0
]
] | {
"a": 2.8334507942199707,
"b": 4.01449728012085,
"c": 3.9945201873779297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | FeCo | hard_negative | false | null | 0 | 0.10306 | 0.047686 | true | [
"metallic"
] | null |
mp-1225059 | [
"Cl",
"Fe"
] | [
26,
26,
17,
17,
17,
17,
17,
17,
17,
17
] | 10 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
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],
[
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],
[
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],
[
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0.5
],
[
0,
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0.5
],
[
0.7... | {
"a": 7.673887729644775,
"b": 9.202863693237305,
"c": 3.4963462352752686,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | FeCl4 | general_inorganic | false | null | 0.2505 | 0 | -0.997599 | false | [
"halide"
] | null |
mp-1225131 | [
"Fe",
"Cu"
] | [
26,
26,
26,
26,
26,
26,
29,
29
] | 8 | 2 | [
[
0.5,
0,
0.7467060089111328
],
[
0,
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0.5
],
[
0.5,
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[
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[
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[
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],
[
0,
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0
],
[
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0
]... | {
"a": 2.865515947341919,
"b": 4.012954235076904,
"c": 8.199905395507812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Fe3Cu | hard_negative | false | null | 0 | 0.070401 | 0.070401 | true | [
"metallic"
] | null |
mp-1225656 | [
"Cu",
"Pd"
] | [
29,
29,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
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]
] | {
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"b": 4.393939971923828,
"c": 4.1879987716674805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CuPd | hard_negative | false | null | 0 | 0.087762 | -0.03559 | true | [
"metallic"
] | null |
mp-1225694 | [
"Ni",
"Cu"
] | [
29,
29,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7453140020370483
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25468599796295166
],
[
0,
0.5,
0.7453140020370483
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25468599796295166
... | {
"a": 2.790424108505249,
"b": 3.9743080139160156,
"c": 7.9348859786987305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CuNi3 | hard_negative | false | null | 0 | 0.092158 | 0.092158 | true | [
"metallic"
] | null |
mp-1225695 | [
"Ni",
"Cu"
] | [
29,
29,
28,
28
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 2.5743017196655273,
"b": 4.122491359710693,
"c": 4.133149147033691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CuNi | hard_negative | false | null | 0 | 0.093097 | 0.093097 | true | [
"metallic"
] | null |
mp-1225698 | [
"Ni",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
28,
28
] | 8 | 2 | [
[
0.5,
0,
0.7533087730407715
],
[
0,
0,
0.5
],
[
0.5,
0,
0.24669122695922852
],
[
0,
0.5,
0.7533087730407715
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.24669122695922852
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 2.632310152053833,
"b": 4.120721340179443,
"c": 8.24586009979248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Cu3Ni | hard_negative | false | null | 0 | 0.059188 | 0.059188 | true | [
"metallic"
] | null |
mp-1225895 | [
"Rb",
"Cs"
] | [
55,
55,
37,
37
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 6.075727462768555,
"b": 8.506305694580078,
"c": 8.38994026184082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CsRb | hard_negative | false | null | 0 | 0.03448 | 0.03448 | true | [
"metallic"
] | null |
mp-1225902 | [
"K",
"Cs"
] | [
55,
55,
19,
19
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.8833160400390625,
"b": 8.181123733520508,
"c": 7.71226692199707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CsK | hard_negative | false | null | 0 | 0.041265 | 0.041265 | true | [
"metallic"
] | null |
mp-1226063 | [
"Co",
"Ni"
] | [
27,
27,
28,
28
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 2.7859339714050293,
"b": 3.9297900199890137,
"c": 3.96160888671875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CoNi | hard_negative | false | null | 0 | 0.12312 | 0.107644 | true | [
"metallic"
] | null |
mp-1226162 | [
"Cr",
"W"
] | [
24,
24,
74,
74
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.057934045791626,
"b": 4.382449626922607,
"c": 4.218095779418945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CrW | hard_negative | false | null | 0 | 0.121195 | 0.121195 | true | [
"metallic"
] | null |
mp-1226200 | [
"Cr",
"Mo"
] | [
24,
24,
42,
42
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.0477499961853027,
"b": 4.3469133377075195,
"c": 4.2206244468688965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CrMo | hard_negative | false | null | 0 | 0.116316 | 0.116316 | true | [
"metallic"
] | null |
mp-1226211 | [
"Cr",
"Fe"
] | [
24,
24,
26,
26
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 2.923095941543579,
"b": 3.881078004837036,
"c": 4.0229668617248535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CrFe | hard_negative | false | null | 0 | 0.092834 | 0.092834 | true | [
"metallic"
] | null |
mp-1226223 | [
"Cr",
"Ru"
] | [
24,
24,
24,
24,
24,
24,
44,
44
] | 8 | 2 | [
[
0.5,
0,
0.7379390001296997
],
[
0,
0,
0.5
],
[
0.5,
0,
0.2620609998703003
],
[
0,
0.5,
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],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.2620609998703003
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]... | {
"a": 2.8840019702911377,
"b": 4.260238170623779,
"c": 8.088417053222656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Cr3Ru | hard_negative | false | null | 0 | 0.177282 | 0.177282 | true | [
"metallic"
] | null |
mp-1226288 | [
"Cr",
"Mo"
] | [
24,
24,
24,
24,
24,
24,
42,
42
] | 8 | 2 | [
[
0.5,
0,
0.7352010011672974
],
[
0,
0,
0.5
],
[
0.5,
0,
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],
[
0,
0.5,
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],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.26479899883270264
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 2.971911907196045,
"b": 4.205709934234619,
"c": 8.19819450378418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Cr3Mo | hard_negative | false | null | 0 | 0.105709 | 0.105709 | true | [
"metallic"
] | null |
mp-1226294 | [
"Cr",
"Os"
] | [
24,
24,
24,
24,
24,
24,
76,
76
] | 8 | 2 | [
[
0.5,
0,
0.7367691993713379
],
[
0,
0,
0.5
],
[
0.5,
0,
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],
[
0,
0.5,
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],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.2632308304309845
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]... | {
"a": 2.8623621463775635,
"b": 4.246533393859863,
"c": 8.109306335449219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Cr3Os | hard_negative | false | null | 0 | 0.382951 | 0.382951 | true | [
"metallic"
] | null |
mp-1226716 | [
"Ag",
"Cd"
] | [
48,
48,
47,
47
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.36124324798584,
"b": 4.798557758331299,
"c": 4.693352222442627,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CdAg | hard_negative | false | null | 0 | 0.02985 | -0.023191 | true | [
"metallic"
] | null |
mp-1226953 | [
"Cd",
"Au"
] | [
48,
48,
48,
48,
48,
48,
79,
79
] | 8 | 2 | [
[
0.5,
0,
0.7592149972915649
],
[
0,
0,
0.5
],
[
0.5,
0,
0.24078500270843506
],
[
0,
0.5,
0.7592149972915649
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.24078500270843506
],
[
0,
0,
0
],
[
0.5,
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0
... | {
"a": 3.069930076599121,
"b": 5.65415620803833,
"c": 9.9605073928833,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Cd3Au | hard_negative | false | null | 0 | 0.132673 | -0.027218 | true | [
"metallic"
] | null |
mp-1227075 | [
"Ca",
"Y"
] | [
20,
20,
39,
39
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | {
"a": 3.953314781188965,
"b": 5.866476058959961,
"c": 6.176207065582275,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CaY | hard_negative | false | null | 0 | 0.141573 | 0.141573 | true | [
"metallic"
] | null |
mp-1227305 | [
"Te",
"Bi"
] | [
83,
83,
52,
52
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.953481912612915,
"b": 6.251974105834961,
"c": 5.057689189910889,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | BiTe | hard_negative | false | null | 0 | 0.356274 | 0.127606 | true | [
"metallic"
] | null |
mp-1227549 | [
"Be",
"Fe"
] | [
4,
4,
26,
26,
26,
26,
26,
26
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.2713991701602936
],
[
0,
0,
0
],
[
0.5,
0,
0.7286008596420288
],
[
0,
0.5,
0.2713991701602936
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.7286008596420288
]... | {
"a": 3.088031053543091,
"b": 3.7635066509246826,
"c": 7.3593010902404785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | BeFe3 | hard_negative | false | null | 0 | 0.04646 | -0.057636 | true | [
"metallic"
] | null |
mp-1227725 | [
"Sr",
"Ba"
] | [
56,
56,
38,
38
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.017204761505127,
"b": 6.931442737579346,
"c": 6.920826435089111,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | BaSr | hard_negative | false | null | 0 | 0.006389 | 0.00408 | true | [
"metallic"
] | null |
mp-1227938 | [
"Ca",
"Ba"
] | [
56,
56,
20,
20
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 6.003158092498779,
"b": 6.311540126800537,
"c": 5.586277008056641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | BaCa | hard_negative | false | null | 0 | 0.040791 | 0.040791 | true | [
"metallic"
] | null |
mp-1228001 | [
"Al",
"V"
] | [
13,
13,
23,
23
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.536343812942505,
"b": 3.91223406791687,
"c": 4.054407119750977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | AlV | hard_negative | false | null | 0 | 0 | -0.286383 | true | [
"metallic"
] | null |
mp-1228813 | [
"Al",
"V"
] | [
13,
13,
23,
23,
23,
23,
23,
23
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
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],
[
0,
0,
0.5
],
[
0.5,
0,
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],
[
0,
0.5,
0.7422130107879639
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
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... | {
"a": 3.0868079662323,
"b": 4.287564754486084,
"c": 8.47142505645752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | AlV3 | hard_negative | false | null | 0 | 0.042512 | -0.126516 | true | [
"metallic"
] | null |
mp-1228919 | [
"Al",
"Fe"
] | [
13,
13,
26,
26,
26,
26,
26,
26
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
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],
[
0,
0,
0.5
],
[
0.5,
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],
[
0,
0.5,
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],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.2511410117149353
]... | {
"a": 3.050084114074707,
"b": 4.084559917449951,
"c": 7.796825408935547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | AlFe3 | hard_negative | false | null | 0 | 0.112887 | -0.086007 | true | [
"metallic"
] | null |
mp-1228927 | [
"Al",
"Ag"
] | [
13,
13,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7637389898300171
],
[
0,
0,
0.5
],
[
0.5,
0,
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],
[
0,
0.5,
0.7637389898300171
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.23626099526882172
... | {
"a": 3.353555917739868,
"b": 4.645413875579834,
"c": 8.982325553894043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | AlAg3 | hard_negative | false | null | 0 | 0.090794 | 0.018319 | true | [
"metallic"
] | null |
mp-1237 | [
"Ge",
"U"
] | [
92,
92,
92,
92,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0,
0.8563814759254456,
0.5
],
[
0.5,
0.6436185240745544,
0.5
],
[
0.5,
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0.5
],
[
0,
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0.5
],
[
0.5,
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],
[
0,
0,
0
],
[
0.5,
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0
],
[
0,... | {
"a": 4.037838459014893,
"b": 15.084806442260742,
"c": 4.170651912689209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | UGe2 | hard_negative | false | null | 0 | 0 | -0.396248 | true | [
"metallic"
] | null |
mp-1252764 | [
"F",
"Al"
] | [
13,
13,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0,
0.13391920924186707,
0.5
],
[
0.5,
0.36608079075813293,
0.5
],
[
0.5,
0.6339192390441895,
0.5
],
[
0,
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0.5
],
[
0.75,
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0.5
],
[
0.25,
0.25,
0.5
],
[
0.5,
0.36112502217292786,
0
... | {
"a": 5.247696399688721,
"b": 10.477340698242188,
"c": 3.5930023193359375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | AlF3 | general_inorganic | false | null | 7.4477 | 0.054175 | -3.811594 | false | [
"halide"
] | null |
mp-12701 | [
"Sn",
"Nd"
] | [
60,
60,
60,
60,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0.5,
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0
],
[
0,
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0
],
[
0,
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0
],
[
0.5,
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0
],
[
0.5,
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],
[
0,
0,
0.5
],
[
0.5,
0.1885111778974533,
0.5
],
[
0,
0.... | {
"a": 4.474928855895996,
"b": 16.391443252563477,
"c": 4.579761028289795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | NdSn2 | hard_negative | false | null | 0 | 0 | -0.638713 | true | [
"metallic"
] | null |
mp-1271166 | [
"F",
"Co"
] | [
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27,
27,
27,
27,
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 2 | [
[
0.5,
0.12488549947738647,
0
],
[
0.5,
0.8751145005226135,
0
],
[
0.5,
0.625185489654541,
0
],
[
0,
0.874814510345459,
0
],
[
0,
0.6248854994773865,
0
],
[
0,
0.3751145005226135,
0
],
[
0,
0.1251855045557022,
... | {
"a": 7.648229122161865,
"b": 15.377094268798828,
"c": 3.8739190101623535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CoF3 | hard_negative | false | null | 0 | 0.036689 | -2.11424 | true | [
"halide",
"metallic"
] | null |
mp-16371 | [
"Ge",
"Th"
] | [
90,
90,
90,
90,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0,
0.863278329372406,
0
],
[
0.5,
0.636721670627594,
0
],
[
0.5,
0.3632782995700836,
0
],
[
0,
0.13672170042991638,
0
],
[
0,
0.7035807371139526,
0.5
],
[
0.5,
0.7964192628860474,
0.5
],
[
0.5,
0,
0
],
... | {
"a": 4.01549768447876,
"b": 16.928796768188477,
"c": 4.147712707519531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ThGe2 | hard_negative | false | null | 0 | 0 | -0.678234 | true | [
"metallic"
] | null |
mp-16514 | [
"Al",
"Ni"
] | [
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 16 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.7212629914283752,
0.5
],
[
0.5,
0.27873700857162476,
0.5
],
[
0,
0.5,
0
],
[
0,
0.22126299142837524,
0.5
],
[
0,
0.7787370085716248,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0... | {
"a": 6.555698871612549,
"b": 7.400943279266357,
"c": 3.725273370742798,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Al3Ni5 | hard_negative | false | null | 0 | 0 | -0.563251 | true | [
"metallic"
] | null |
mp-19066 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0.5,
0.8158155679702759,
0
],
[
0.5,
0.1841844618320465,
0
],
[
0.5,
0.5,
0
],
[
0,
0.3158155381679535,
0
],
[
0,
0.6841844320297241,
0
],
[
0,
0,
0
],
[
0.18599094450473785,
0.8487136363983154,
0
],
[
... | {
"a": 6.369634628295898,
"b": 10.50120735168457,
"c": 3.79111385345459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | W3O8 | hard_negative | false | null | 0 | 0.024306 | -2.124501 | true | [
"oxide",
"metallic"
] | null |
mp-1974691 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0.35189929604530334,
0.5
],
[
0.5,
0.14810070395469666,
0.5
],
[
0.5,
0.851899266242981,
0.5
],
[
0,
0.648100733757019,
0.5
],
[
0.5,
0.31231003999710083,
0.5
],
[
0,
0.18768997490406036,
0.5
],
[
0.5,
0.152... | {
"a": 3.9054648876190186,
"b": 12.794547080993652,
"c": 3.791156768798828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Sb2O5 | general_inorganic | false | null | 0.1403 | 0.090265 | -1.657769 | false | [
"oxide"
] | null |
mp-1974728 | [
"Co",
"Er"
] | [
68,
68,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.32728564739227295,
0.5
],
[
0.5,
0.672714352607727,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0
],
[
0,
0.827285647392273,
0.5
],
... | {
"a": 4.979834079742432,
"b": 8.405075073242188,
"c": 3.89752197265625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ErCo5 | hard_negative | false | null | 0 | 0.000218 | -0.113752 | true | [
"metallic"
] | null |
mp-1976619 | [
"Ca",
"Yb"
] | [
20,
20,
70,
70,
70,
70,
70,
70
] | 8 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.180886745452881,
"b": 10.207691192626953,
"c": 3.5651116371154785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CaYb3 | hard_negative | false | null | 0 | 0.162635 | 0.162635 | true | [
"metallic"
] | null |
mp-2015176 | [
"Mg",
"Sn"
] | [
12,
12,
50,
50,
50,
50
] | 6 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.34981799125671387,
0
],
[
0,
0.15018200874328613,
0
],
[
0,
0.8498179912567139,
0
],
[
0.5,
0.6501820087432861,
0
]
] | {
"a": 3.391263723373413,
"b": 13.503662109375,
"c": 3.3012351989746094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | MgSn2 | hard_negative | false | null | 0 | 0.131808 | 0.002943 | true | [
"metallic"
] | null |
mp-2024042 | [
"Co",
"Dy"
] | [
66,
66,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.5
],
[
0,
0.3272058069705963,
0
],
[
0,
0.6727941632270813,
0
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.8... | {
"a": 5.056704998016357,
"b": 8.440866470336914,
"c": 3.8751137256622314,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | DyCo5 | hard_negative | false | null | 0 | 0.004848 | -0.101004 | true | [
"metallic"
] | null |
mp-2028749 | [
"Co",
"Tb"
] | [
65,
65,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.5
],
[
0.5,
0.17294125258922577,
0
],
[
0.5,
0.827058732509613,
0
],
[
0.25,
0.75,
0.5
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.5
],
[
0,
0... | {
"a": 5.06727933883667,
"b": 8.464700698852539,
"c": 3.870610237121582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TbCo5 | hard_negative | false | null | 0 | 0 | -0.09285 | true | [
"metallic"
] | null |
mp-2029836 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.8318814635276794,
0
],
[
0.5,
0.16811855137348175,
0
],
[
0.5,
0,
0.5
],
[
0,
0.33188143372535706,
0
],
[
0,
0.6681185364723206,
0
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.1778567582368850... | {
"a": 3.901911735534668,
"b": 16.716554641723633,
"c": 5.645472526550293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | LaMg | hard_negative | false | null | 0 | 0.0325 | -0.068303 | true | [
"metallic"
] | null |
mp-22558 | [
"Si",
"Ti"
] | [
22,
22,
14,
14
] | 4 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6323559284210205,
"b": 4.23524808883667,
"c": 3.803934097290039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TiSi | hard_negative | false | null | 0 | 0.2403 | -0.545065 | true | [
"metallic"
] | null |
mp-233 | [
"O",
"U"
] | [
92,
92,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.3369869887828827,
0
],
[
0.5,
0,
0.5
],
[
0,
0.16301299631595612,
0
],
[
0,
0.8369870185852051,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.6630129814147949,
0
]
] | {
"a": 3.805962085723877,
"b": 7.017784118652344,
"c": 4.144476890563965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | UO3 | general_inorganic | false | null | 0.4685 | 0.197073 | -3.415106 | false | [
"oxide"
] | null |
mp-2362485 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.16892777383327484,
0.5
],
[
0.5,
0.831072211265564,
0.5
],
[
0,
0.5,
0
],
[
0,
0.668927788734436,
0.5
],
[
0,
0.33107224106788635,
0.5
],
[
0,
0.16206255555152893,
0
],
[
0,
... | {
"a": 3.4008536338806152,
"b": 14.692144393920898,
"c": 4.8995771408081055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | LiMg | hard_negative | true | 6 | 0 | 0.006795 | -0.045418 | true | [
"li",
"metallic"
] | null |
mp-262 | [
"B",
"Na"
] | [
11,
11,
11,
11,
11,
11,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 46 | 2 | [
[
0.5,
0.13598386943340302,
0
],
[
0,
0.3640161156654358,
0
],
[
0,
0,
0
],
[
0,
0.6359838843345642,
0
],
[
0.5,
0.8640161156654358,
0
],
[
0.5,
0.5,
0
],
[
0,
0.25582239031791687,
0.5
],
[
0.5,
0... | {
"a": 5.6753387451171875,
"b": 18.630603790283203,
"c": 4.12626314163208,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Na3B20 | hard_negative | false | null | 0 | 0 | -0.099815 | true | [
"metallic"
] | null |
mp-27659 | [
"Pt",
"Pu"
] | [
94,
94,
78,
78,
78,
78,
78,
78,
78,
78
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.8414419889450073,
0
],
[
0.5,
0.15855799615383148,
0
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0,
0.3414419889450073,
0
],
[
0,
0.6585580110549927,
... | {
"a": 5.398536205291748,
"b": 8.493191719055176,
"c": 4.370410919189453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | PuPt4 | hard_negative | false | null | 0 | 0.196212 | -0.307617 | true | [
"metallic"
] | null |
mp-28416 | [
"Sn",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0.5,
0.8161267042160034,
0
],
[
0,
0.6838732957839966,
0
],
[
0.5,
0,
0
],
[
0,
0.3161267042160034,
0
],
[
0.5,
0.1838732808828354,
0
],
[
0,
0.5,
0
],
[
0.5,
0.7110695242881775,
0.5
],
[
0,
0.7... | {
"a": 4.577380657196045,
"b": 25.95965576171875,
"c": 4.641561985015869,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ce3Sn7 | hard_negative | false | null | 0 | 0 | -0.587014 | true | [
"metallic"
] | null |
mp-28511 | [
"P",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 108 | 2 | [
[
0.580551028251648,
0.11876499652862549,
0
],
[
0.41944900155067444,
0.8812350034713745,
0
],
[
0.25060901045799255,
0,
0.5
],
[
0.7493910193443298,
0,
0.5
],
[
0.10662200301885605,
0,
0
],
[
0.8933780193328857,
0,
0
],
... | {
"a": 19.154327392578125,
"b": 29.619760513305664,
"c": 3.6377220153808594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Zr2P | hard_negative | false | null | 0 | 0.00712 | -1.078521 | true | [
"metallic"
] | null |
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