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-1314 | [
"Li",
"Si"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 152 | 2 | [
[
0.6617509722709656,
0.8341479897499084,
0.25
],
[
0.16175100207328796,
0.6658520102500916,
0.25
],
[
0.8382490277290344,
0.33414798974990845,
0.75
],
[
0.33824899792671204,
0.16585199534893036,
0.75
],
[
0.6130800247192383,
0.6311900019645691... | {
"a": 8.531237602233887,
"b": 14.312682151794434,
"c": 19.622661590576172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Li12Si7 | hard_negative | true | 96 | 0 | 0.00354 | -0.216651 | true | [
"li",
"metallic"
] | null |
mp-13360 | [
"Ge",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 2 | [
[
0.7814916968345642,
0.5028042197227478,
0.75
],
[
0.2814917266368866,
0.9971957802772522,
0.75
],
[
0.7185083031654358,
0.0028042099438607693,
0.25
],
[
0.2185082733631134,
0.4971957802772522,
0.25
],
[
0.3831058144569397,
0.1591319888830185,... | {
"a": 7.666008472442627,
"b": 7.725892066955566,
"c": 14.719294548034668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y5Ge4 | hard_negative | false | null | 0 | 0 | -0.996119 | true | [
"metallic"
] | null |
mp-13392 | [
"Cu",
"Nd"
] | [
60,
60,
60,
60,
29,
29,
29,
29
] | 8 | 2 | [
[
0.25,
0.384855180978775,
0.6790140867233276
],
[
0.75,
0.6151448488235474,
0.32098591327667236
],
[
0.75,
0.8848551511764526,
0.8209859132766724
],
[
0.25,
0.11514482647180557,
0.17901408672332764
],
[
0.25,
0.889672040939331,
0.533322274... | {
"a": 4.567074775695801,
"b": 5.489291191101074,
"c": 7.426957607269287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NdCu | hard_negative | false | null | 0 | 0 | -0.183657 | true | [
"metallic"
] | null |
mp-1344053 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.75,
0.4121659994125366,
0.10136300325393677
],
[
0.25,
0.08783400058746338,
0.6013630032539368
],
[
0.75,
0.9121659994125366,
0.39863699674606323
],
[
0.25,
0.5878340005874634,
0.8986369967460632
],
[
0.25,
0.5525580048561096,
0.3841809... | {
"a": 2.8691699504852295,
"b": 8.308601379394531,
"c": 9.925634384155273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CoO2 | hard_negative | false | null | 0.0125 | 0.025268 | -1.047165 | false | [
"oxide"
] | null |
mp-1354190 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.75,
0.44582486152648926,
0.3853108286857605
],
[
0.75,
0.9458248615264893,
0.1146891713142395
],
[
0.25,
0.5541751384735107,
0.6146891713142395
],
[
0.25,
0.05417513847351074,
0.8853108286857605
],
[
0.75,
0.4151267409324646,
0.89957082... | {
"a": 2.8468735218048096,
"b": 8.479448318481445,
"c": 10.169025421142578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MnO2 | general_inorganic | false | null | 0.6175 | 0.04093 | -1.781598 | false | [
"oxide"
] | null |
mp-1361 | [
"Se",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
77,
77,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.25,
0.9416148662567139,
0.804897665977478
],
[
0.75,
0.05838514119386673,
0.19510234892368317
],
[
0.75,
0.44161486625671387,
0.695102334022522
],
[
0.25,
0.5583851337432861,
0.30489763617515564
],
[
0.25,
0.9301378726959229,
0.57640308... | {
"a": 3.7658421993255615,
"b": 5.985869884490967,
"c": 21.158010482788086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | IrSe2 | hard_negative | false | null | 0.0517 | 0 | -0.423942 | false | null | null |
mp-1364 | [
"Ni",
"Y"
] | [
39,
39,
39,
39,
28,
28,
28,
28
] | 8 | 2 | [
[
0.25,
0.3677639067173004,
0.31966501474380493
],
[
0.75,
0.8677639365196228,
0.18033498525619507
],
[
0.75,
0.6322360634803772,
0.6803349852561951
],
[
0.25,
0.13223609328269958,
0.8196650147438049
],
[
0.25,
0.8804538249969482,
0.4644756... | {
"a": 4.103655815124512,
"b": 5.450585842132568,
"c": 7.168702602386475,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | YNi | hard_negative | false | null | 0 | 0 | -0.410515 | true | [
"metallic"
] | null |
mp-13688 | [
"Ge",
"Mo"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
42,
42,
42,
42
] | 12 | 2 | [
[
0.25,
0.9365761876106262,
0.3685671091079712
],
[
0.75,
0.06342382729053497,
0.6314328908920288
],
[
0.25,
0.43657615780830383,
0.1314328908920288
],
[
0.75,
0.5634238123893738,
0.8685671091079712
],
[
0.75,
0.6352758407592773,
0.45963591... | {
"a": 3.462294101715088,
"b": 6.3503570556640625,
"c": 8.580058097839355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ge2Mo | hard_negative | false | null | 0 | 0 | -0.150854 | true | [
"metallic"
] | null |
mp-1369444 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.75,
0.9500859975814819,
0.8839979767799377
],
[
0.75,
0.45008599758148193,
0.6160020232200623
],
[
0.25,
0.04991399869322777,
0.11600200086832047
],
[
0.25,
0.5499140024185181,
0.38399800658226013
],
[
0.75,
0.9099640250205994,
0.402512... | {
"a": 2.8037269115448,
"b": 8.286072731018066,
"c": 9.910772323608398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NiO2 | hard_negative | false | null | 0.0194 | 0.212662 | -0.601477 | false | [
"oxide"
] | null |
mp-1374616 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.75,
0.9269139766693115,
0.11084199696779251
],
[
0.25,
0.4269140064716339,
0.3891580104827881
],
[
0.75,
0.5730860233306885,
0.6108419895172119
],
[
0.25,
0.07308600097894669,
0.8891580104827881
],
[
0.25,
0.6321179866790771,
0.97684901... | {
"a": 3.2067511081695557,
"b": 10.817994117736816,
"c": 11.315058708190918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SbO2 | general_inorganic | false | null | 0.9232 | 0.147092 | -1.691915 | false | [
"oxide"
] | null |
mp-1374892 | [
"O",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.75,
0.41263699531555176,
0.6026989817619324
],
[
0.25,
0.08736299723386765,
0.10269899666309357
],
[
0.75,
0.9126369953155518,
0.8973010182380676
],
[
0.25,
0.5873630046844482,
0.39730098843574524
],
[
0.25,
0.5524280071258545,
0.883019... | {
"a": 3.224565029144287,
"b": 9.334675788879395,
"c": 11.35354995727539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SnO2 | general_inorganic | false | null | 1.2294 | 0.085499 | -2.021983 | false | [
"oxide"
] | null |
mp-1379199 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0.7043740153312683,
0.7001050114631653,
0.9714760184288025
],
[
0.20437400043010712,
0.7998949885368347,
0.028524000197649002
],
[
0.2956260144710541,
0.2998949885368347,
0.4714759886264801
],
[
0.7956259846687317,
0.2001049965620041,
0.5285239815711975
... | {
"a": 5.377705097198486,
"b": 10.511072158813477,
"c": 10.760167121887207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | V3O7 | general_inorganic | false | null | 1.4513 | 0.063257 | -2.295799 | false | [
"oxide"
] | null |
mp-13922 | [
"Ge",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
32,
32,
32,
32
] | 12 | 2 | [
[
0.75,
0.3539036214351654,
0.08345729857683182
],
[
0.25,
0.646096408367157,
0.9165427088737488
],
[
0.75,
0.853903591632843,
0.4165427088737488
],
[
0.25,
0.1460963785648346,
0.5834572911262512
],
[
0.25,
0.019994240254163742,
0.171147927... | {
"a": 5.455678939819336,
"b": 8.553925514221191,
"c": 10.183029174804688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ba2Ge | hard_negative | false | null | 0 | 0 | -0.492168 | true | [
"metallic"
] | null |
mp-1397 | [
"Rb",
"Te"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
52,
52,
52,
52
] | 12 | 2 | [
[
0.75,
0.46983441710472107,
0.326143741607666
],
[
0.25,
0.5301656126976013,
0.673856258392334
],
[
0.75,
0.9698343873023987,
0.1738562434911728
],
[
0.25,
0.030165590345859528,
0.826143741607666
],
[
0.75,
0.35261139273643494,
0.928854644... | {
"a": 5.5475544929504395,
"b": 9.099562644958496,
"c": 11.092540740966797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Rb2Te | general_inorganic | false | null | 1.7021 | 0.008128 | -1.129645 | false | null | null |
mp-1403 | [
"S",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.25,
0.14334164559841156,
0.7956540584564209
],
[
0.75,
0.8566583395004272,
0.2043459564447403
],
[
0.25,
0.6433416604995728,
0.7043459415435791
],
[
0.75,
0.35665833950042725,
0.2956540584564209
],
[
0.25,
0.765466034412384,
0.456260591... | {
"a": 3.988367795944214,
"b": 7.434554576873779,
"c": 15.47437572479248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sm2S3 | general_inorganic | false | null | 0.7441 | 0 | -2.366729 | false | [
"sulfide"
] | null |
mp-1403480 | [
"O",
"Te"
] | [
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.37671783566474915,
0.5259437561035156,
0.25
],
[
0.8767178654670715,
0.9740562438964844,
0.75
],
[
0.12328214943408966,
0.025943759828805923,
... | {
"a": 4.994123458862305,
"b": 5.190248966217041,
"c": 7.235390663146973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TeO3 | general_inorganic | false | null | 1.115 | 0.033415 | -1.308266 | false | [
"oxide"
] | null |
mp-1408708 | [
"O",
"W"
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.7161433696746826,
0.782498836517334,
0.46402785181999207
],
[
0.7838566303253174,
0.2824988067150116,
0.035972148180007935
],
[
0.2838566303253174,
... | {
"a": 5.237982749938965,
"b": 5.340238094329834,
"c": 7.467514514923096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | WO3 | general_inorganic | false | null | 1.3952 | 0.010905 | -2.179956 | false | [
"oxide"
] | null |
mp-1424 | [
"Ge",
"Pd"
] | [
32,
32,
32,
32,
46,
46,
46,
46
] | 8 | 2 | [
[
0.75,
0.8145975470542908,
0.5778084993362427
],
[
0.25,
0.18540246784687042,
0.42219147086143494
],
[
0.75,
0.3145975172519684,
0.9221915006637573
],
[
0.25,
0.6854024529457092,
0.07780852168798447
],
[
0.75,
0.9962199926376343,
0.1909897... | {
"a": 3.5492594242095947,
"b": 5.783571243286133,
"c": 6.296151638031006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GePd | hard_negative | false | null | 0 | 0 | -0.461166 | true | [
"metallic"
] | null |
mp-1435 | [
"Zn",
"Sr"
] | [
38,
38,
38,
38,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24 | 2 | [
[
0.25,
0.6429830193519592,
0.9111429452896118
],
[
0.75,
0.35701698064804077,
0.08885707706212997
],
[
0.75,
0.14298303425312042,
0.5888570547103882
],
[
0.25,
0.8570169806480408,
0.41114291548728943
],
[
0.25,
0.4057852625846863,
0.519748... | {
"a": 5.269163131713867,
"b": 6.619298934936523,
"c": 12.91664981842041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrZn5 | hard_negative | false | null | 0 | 0 | -0.244903 | true | [
"metallic"
] | null |
mp-1468 | [
"P",
"S"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 56 | 2 | [
[
0.8630132675170898,
0.04796319827437401,
0.7571702003479004
],
[
0.36301323771476746,
0.9520367980003357,
0.24282978475093842
],
[
0.6369867324829102,
0.5479632019996643,
0.7428297996520996
],
[
0.13698674738407135,
0.4520367980003357,
0.2571702003479004... | {
"a": 9.864398956298828,
"b": 10.702085494995117,
"c": 14.257913589477539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | P4S3 | general_inorganic | false | null | 2.8765 | 0 | -0.154399 | false | [
"sulfide"
] | null |
mp-1469 | [
"P",
"S"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
0.7567815780639648,
0.862779974937439,
0.9224082231521606
],
[
0.25678157806396484,
0.13722002506256104,
0.5775917768478394
],
[
0.24321843683719635,
0.36277997493743896,
0.07759174704551697
],
[
0.7432184219360352,
0.637220025062561,
0.42240825295448303... | {
"a": 6.827569484710693,
"b": 9.933025360107422,
"c": 11.110817909240723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | P4S3 | general_inorganic | false | null | 2.8963 | 0.003091 | -0.151308 | false | [
"sulfide"
] | null |
mp-1477 | [
"Si",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
[
0.25,
0.8407354354858398,
0.9049792885780334
],
[
0.75,
0.15926456451416016,
0.09502074122428894
],
[
0.25,
0.34073543548583984,
0.5950207114219666
],
[
0.75,
0.6592645645141602,
0.40497925877571106
],
[
0.25,
0.014510810375213623,
0.3072... | {
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"b": 9.026918411254883,
"c": 11.645153999328613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BaSi2 | general_inorganic | false | null | 0.7813 | 0 | -0.312893 | false | null | null |
mp-1506 | [
"Ge",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 2 | [
[
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0.1613275557756424,
0.11365184187889099
],
[
0.8901782631874084,
0.3386724293231964,
0.386348158121109
],
[
0.10982175171375275,
0.6613275408744812,
0.8863481879234314
],
[
0.6098217368125916,
0.8386724591255188,
0.6136518120765686
... | {
"a": 7.835231781005859,
"b": 7.907824516296387,
"c": 14.99601936340332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sm5Ge4 | hard_negative | false | null | 0 | 0 | -0.82494 | true | [
"metallic"
] | null |
mp-15081 | [
"Se",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
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0.9973634481430054,
0.6934557557106018
],
[
0.75,
0.002636560006067157,
0.3065442144870758
],
[
0.75,
0.49736344814300537,
0.8065442442893982
],
[
0.25,
0.5026365518569946,
0.1934557855129242
],
[
0.25,
0.31310248374938965,
0.511887... | {
"a": 4.115171909332275,
"b": 11.118951797485352,
"c": 11.36126708984375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sm2Se3 | general_inorganic | false | null | 0.3737 | 0 | -2.198048 | false | null | null |
mp-15179 | [
"S",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.25,
0.26467597484588623,
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],
[
0.75,
0.7353240251541138,
0.9557425379753113
],
[
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0.7646759748458862,
0.45574256777763367
],
[
0.75,
0.23532402515411377,
0.5442574620246887
],
[
0.25,
0.14500045776367188,
0.79568... | {
"a": 4.093518257141113,
"b": 7.564868927001953,
"c": 15.7815523147583,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pr2S3 | general_inorganic | false | null | 0.7775 | 0 | -2.365342 | false | [
"sulfide"
] | null |
mp-1523 | [
"P",
"Zr"
] | [
40,
40,
40,
40,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.25,
0.2811521589756012,
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],
[
0.75,
0.7188478112220764,
0.1629447191953659
],
[
0.25,
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0.6629447340965271
],
[
0.75,
0.2188478261232376,
0.3370552659034729
],
[
0.25,
0.904079794883728,
0.35524478554... | {
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"b": 6.525910377502441,
"c": 8.78827953338623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZrP2 | hard_negative | false | null | 0 | 0 | -0.959174 | true | [
"metallic"
] | null |
mp-15257 | [
"Se",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.25,
0.18734973669052124,
0.48763665556907654
],
[
0.75,
0.8126502633094788,
0.5123633146286011
],
[
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0.012363339774310589
],
[
0.25,
0.31265026330947876,
0.9876366853713989
],
[
0.25,
0.9976581931114197,
0.80673... | {
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"b": 11.007286071777344,
"c": 11.152212142944336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb2Se3 | general_inorganic | false | null | 0.3411 | 0 | -2.153582 | false | null | null |
mp-1545805 | [
"O",
"Sr"
] | [
38,
38,
38,
38,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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0.75,
0.12511229515075684
],
[
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0.75,
0.6251122951507568
],
[
0.2287997454404831,
0.25,
0.8748877048492432
],
[
0.2712002694606781,
0.25,
0.37488770484924316
],
[
0.43716731667518616,
0.75,
0.3634285... | {
"a": 4.393651962280273,
"b": 4.915219306945801,
"c": 8.433489799499512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrO2 | general_inorganic | false | null | 2.9758 | 0.010419 | -2.19406 | false | [
"oxide"
] | null |
mp-15650 | [
"As",
"Ru"
] | [
33,
33,
33,
33,
44,
44,
44,
44
] | 8 | 2 | [
[
0.25,
0.6962201595306396,
0.06990481168031693
],
[
0.75,
0.30377984046936035,
0.9300951957702637
],
[
0.25,
0.19622014462947845,
0.43009519577026367
],
[
0.75,
0.8037798404693604,
0.5699048042297363
],
[
0.25,
0.49457088112831116,
0.70446... | {
"a": 3.342778205871582,
"b": 5.731503486633301,
"c": 6.3686909675598145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | AsRu | hard_negative | false | null | 0 | 0.037978 | -0.304574 | true | [
"metallic"
] | null |
mp-15656 | [
"Si",
"Ir"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 28 | 2 | [
[
0.25,
0.9737357497215271,
0.4503317177295685
],
[
0.75,
0.0262642502784729,
0.5496682524681091
],
[
0.75,
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0.04966827109456062
],
[
0.25,
0.5262642502784729,
0.9503317475318909
],
[
0.25,
0.07740999758243561,
0.90912520... | {
"a": 3.7038071155548096,
"b": 5.8177900314331055,
"c": 18.92930793762207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Si4Ir3 | hard_negative | false | null | 0 | 0 | -0.714756 | true | [
"metallic"
] | null |
mp-1637 | [
"P",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
15,
15,
15,
15
] | 12 | 2 | [
[
0.75,
0.6479101181030273,
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],
[
0.25,
0.35208988189697266,
0.28736379742622375
],
[
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0.14791011810302734,
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],
[
0.25,
0.8520898818969727,
0.21263620257377625
],
[
0.25,
0.8251204490661621,
0.935406... | {
"a": 2.947547197341919,
"b": 5.538508415222168,
"c": 10.093140602111816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Re2P | hard_negative | false | null | 0 | 0 | -0.293558 | true | [
"metallic"
] | null |
mp-16380 | [
"Te",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
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],
[
0.75,
0.5016822218894958,
0.30394551157951355
],
[
0.75,
0.9983177781105042,
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],
[
0.25,
0.0016822100151330233,
0.19605450332164764
],
[
0.25,
0.187556654214859,
0.51616... | {
"a": 4.437857627868652,
"b": 12.076798439025879,
"c": 12.356199264526367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nd2Te3 | hard_negative | false | null | 0 | 0 | -1.732659 | true | [
"metallic"
] | null |
mp-16502 | [
"Al",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
13,
13,
13,
13
] | 12 | 2 | [
[
0.75,
0.689614474773407,
0.9263479709625244
],
[
0.25,
0.310385525226593,
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],
[
0.75,
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0.5736520290374756
],
[
0.25,
0.810385525226593,
0.426347941160202
],
[
0.75,
0.525488018989563,
0.2901061177253... | {
"a": 5.061424255371094,
"b": 6.5198869705200195,
"c": 9.360851287841797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ho2Al | hard_negative | false | null | 0 | 0 | -0.344654 | true | [
"metallic"
] | null |
mp-16526 | [
"Al",
"Pt"
] | [
13,
13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78
] | 12 | 2 | [
[
0.75,
0.8119038939476013,
0.8969018459320068
],
[
0.25,
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0.10309816896915436
],
[
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0.6030981540679932
],
[
0.25,
0.6880961060523987,
0.39690181612968445
],
[
0.75,
0.45454007387161255,
0.29055... | {
"a": 4.0767621994018555,
"b": 5.412513732910156,
"c": 7.9435601234436035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | AlPt2 | hard_negative | false | null | 0 | 0.002205 | -0.921647 | true | [
"metallic"
] | null |
mp-16571 | [
"Ca",
"Ge"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
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20,
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32,
32,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 52 | 2 | [
[
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],
[
0.5160380005836487,
0.3213709890842438,
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],
[
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0.6786289811134338,
0.8372129797935486
],
[
0.9839619994163513,
0.8213710188865662,
0.6627870202064514... | {
"a": 7.440577983856201,
"b": 8.110372543334961,
"c": 22.458288192749023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca7Ge6 | hard_negative | false | null | 0 | 0.015158 | -0.728056 | true | [
"metallic"
] | null |
mp-16726 | [
"Li",
"B"
] | [
3,
3,
3,
3,
5,
5,
5,
5
] | 8 | 2 | [
[
0.25,
0.24221299588680267,
0.25665101408958435
],
[
0.75,
0.7577869892120361,
0.743349015712738
],
[
0.75,
0.7422130107879639,
0.24334900081157684
],
[
0.25,
0.25778698921203613,
0.756650984287262
],
[
0.25,
0.5269140005111694,
0.49929499... | {
"a": 3.0796689987182617,
"b": 5.715396881103516,
"c": 6.150394916534424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | LiB | hard_negative | true | 4 | 0 | 0.070719 | -0.153969 | true | [
"li",
"metallic"
] | null |
mp-1673 | [
"Ge",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 2 | [
[
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0.9967736601829529,
0.25
],
[
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0.25
],
[
0.7779902219772339,
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0.75
],
[
0.2779902219772339,
0.003226340049877763,
0.75
],
[
0.03785426914691925,
0.1744937151670456,... | {
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"b": 7.738860130310059,
"c": 14.731088638305664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb5Ge4 | hard_negative | false | null | 0 | 0 | -0.993572 | true | [
"metallic"
] | null |
mp-1694 | [
"Ge",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
32,
32,
32,
32
] | 12 | 2 | [
[
0.75,
0.368223637342453,
0.5672318339347839
],
[
0.25,
0.6317763328552246,
0.4327681362628937
],
[
0.75,
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],
[
0.25,
0.131776362657547,
0.06723184883594513
],
[
0.25,
0.04339870437979698,
0.6689277887... | {
"a": 4.266072750091553,
"b": 7.392358303070068,
"c": 9.041475296020508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Yb2Ge | hard_negative | false | null | 0.0227 | 0 | -0.70384 | false | null | null |
mp-172 | [
"Ge",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
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60,
60,
60,
60,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 2 | [
[
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0.16161048412322998,
0.11282499134540558
],
[
0.8915672898292542,
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],
[
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],
[
0.6084327101707458,
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],
... | {
"a": 7.946996212005615,
"b": 8.03119945526123,
"c": 15.204289436340332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nd5Ge4 | hard_negative | false | null | 0 | 0 | -0.940045 | true | [
"metallic"
] | null |
mp-17329 | [
"S",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
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0.12914571166038513,
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],
[
0.7180103659629822,
0.37085428833961487,
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],
[
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],
[
0.7819896340370178,
0.8708543181419373,
0.8880265951156616... | {
"a": 4.1066107749938965,
"b": 8.089223861694336,
"c": 16.338871002197266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PrS2 | general_inorganic | false | null | 0.3229 | 0.000027 | -2.010746 | false | [
"sulfide"
] | null |
mp-17383 | [
"Ni",
"Ge"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32
] | 12 | 2 | [
[
0.75,
0.17095227539539337,
0.44045329093933105
],
[
0.25,
0.8290477395057678,
0.559546709060669
],
[
0.75,
0.6709522604942322,
0.05954670161008835
],
[
0.25,
0.32904770970344543,
0.940453290939331
],
[
0.75,
0.5445150136947632,
0.70656484... | {
"a": 3.7879538536071777,
"b": 5.096125602722168,
"c": 7.1785197257995605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ni2Ge | hard_negative | false | null | 0 | 0.004733 | -0.259789 | true | [
"metallic"
] | null |
mp-17399 | [
"Sb",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 36 | 2 | [
[
0.4237932562828064,
0.6664952039718628,
0.3968697786331177
],
[
0.9237932562828064,
0.8335047960281372,
0.10313022136688232
],
[
0.0762067511677742,
0.166495218873024,
0.6031302213668823
],
[
0.5762067437171936,
0.3335047662258148,
0.8968697786331177
]... | {
"a": 9.143665313720703,
"b": 9.1909818649292,
"c": 18.002498626708984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ba5Sb4 | general_inorganic | false | null | 0.2922 | 0.000014 | -1.137729 | false | null | null |
mp-17466 | [
"Sb",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.8033255338668823,
0.44301021099090576,
0.5629773736000061
],
[
0.3033255338668823,
0.056989800184965134,
0.9370226263999939
],
[
0.19667448103427887,
0.9430102109909058,
0.4370225965976715
],
[
0.6966744661331177,
0.5569897890090942,
0.0629774034023284... | {
"a": 7.4018473625183105,
"b": 8.770220756530762,
"c": 10.766118049621582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Hf5Sb3 | hard_negative | false | null | 0 | 0 | -0.522989 | true | [
"metallic"
] | null |
mp-17564 | [
"Ca",
"Sb"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.30836042761802673,
0.9579021334648132,
0.07780098915100098
],
[
0.8083604574203491,
0.042097870260477066,
0.422199010848999
],
[
0.6916395425796509,
0.45790213346481323,
0.922199010848999
],
[
0.19163955748081207,
0.5420978665351868,
0.577800989151001
... | {
"a": 8.300522804260254,
"b": 9.574871063232422,
"c": 12.608344078063965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca5Sb3 | general_inorganic | false | null | 0.2412 | 0 | -1.057943 | false | null | null |
mp-17566 | [
"P",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 36 | 2 | [
[
0.7455554008483887,
0.9960612654685974,
0.25
],
[
0.24555541574954987,
0.5039387345314026,
0.25
],
[
0.7544445991516113,
0.4960612654685974,
0.75
],
[
0.25444459915161133,
0.003938729874789715,
0.75
],
[
0.572420597076416,
0.3330422341823578,... | {
"a": 8.430002212524414,
"b": 8.515812873840332,
"c": 16.723114013671875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ba5P4 | general_inorganic | false | null | 0.9365 | 0.000035 | -1.01024 | false | null | null |
mp-17739 | [
"Sr",
"Sb"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.3099000155925751,
0.9605687856674194,
0.08016706258058548
],
[
0.8099000453948975,
0.03943121060729027,
0.4198329448699951
],
[
0.6900999546051025,
0.46056878566741943,
0.9198329448699951
],
[
0.19009996950626373,
0.5394312143325806,
0.5801670551300049... | {
"a": 8.803881645202637,
"b": 10.093769073486328,
"c": 13.416580200195312,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr5Sb3 | hard_negative | false | null | 0.0915 | 0.001357 | -1.065685 | false | null | null |
mp-1851 | [
"Pd",
"Sn"
] | [
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
0.75,
0.7965919971466064,
0.8872893452644348
],
[
0.25,
0.20340801775455475,
0.11271064728498459
],
[
0.75,
0.29659199714660645,
0.6127106547355652
],
[
0.25,
0.7034080028533936,
0.3872893452644348
],
[
0.75,
0.4505710303783417,
0.2919290... | {
"a": 4.367249965667725,
"b": 5.6727519035339355,
"c": 8.168291091918945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SnPd2 | hard_negative | false | null | 0 | 0 | -0.519859 | true | [
"metallic"
] | null |
mp-1860 | [
"Si",
"La"
] | [
57,
57,
57,
57,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.38720130920410156,
0.6798855066299438
],
[
0.75,
0.6127986907958984,
0.32011452317237854
],
[
0.75,
0.8872013092041016,
0.8201144933700562
],
[
0.25,
0.11279869824647903,
0.17988549172878265
],
[
0.25,
0.8837863802909851,
0.532963... | {
"a": 4.007335186004639,
"b": 6.069539546966553,
"c": 8.492586135864258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | LaSi | hard_negative | false | null | 0 | 0.013064 | -0.801458 | true | [
"metallic"
] | null |
mp-1868 | [
"S",
"V"
] | [
23,
23,
23,
23,
16,
16,
16,
16
] | 8 | 2 | [
[
0.25,
0.8022559881210327,
0.9896960258483887
],
[
0.25,
0.6977440118789673,
0.4896959960460663
],
[
0.75,
0.3022559881210327,
0.5103039741516113
],
[
0.75,
0.1977439969778061,
0.010304000228643417
],
[
0.75,
0.9231629967689514,
0.71977597... | {
"a": 3.2080938816070557,
"b": 5.792848110198975,
"c": 5.849743843078613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | VS | hard_negative | false | null | 0 | 0.087739 | -1.145506 | true | [
"sulfide",
"metallic"
] | null |
mp-1869 | [
"Ga",
"Pd"
] | [
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
0.75,
0.20519031584262848,
0.39197438955307007
],
[
0.25,
0.7948096990585327,
0.6080256104469299
],
[
0.75,
0.7051903009414673,
0.10802561789751053
],
[
0.25,
0.2948096990585327,
0.8919743895530701
],
[
0.75,
0.1629997342824936,
0.0661440... | {
"a": 4.059572696685791,
"b": 5.5443034172058105,
"c": 7.7994914054870605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GaPd2 | hard_negative | false | null | 0 | 0 | -0.640045 | true | [
"metallic"
] | null |
mp-1875 | [
"F",
"Te"
] | [
52,
52,
52,
52,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
0.5929942727088928,
0.75,
0.6273993849754333
],
[
0.09299427270889282,
0.25,
0.8726006150245667
],
[
0.4070057272911072,
0.25,
0.37260064482688904
],
[
0.9070057272911072,
0.75,
0.12739935517311096
],
[
0.5632270574569702,
0.40103474259376526... | {
"a": 4.978212833404541,
"b": 8.576336860656738,
"c": 9.466628074645996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TeF6 | general_inorganic | false | null | 4.3975 | 0 | -2.162265 | false | [
"halide"
] | null |
mp-1908 | [
"Ge",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 2 | [
[
0.380297988653183,
0.16005800664424896,
0.8856689929962158
],
[
0.8802980184555054,
0.33994200825691223,
0.6143310070037842
],
[
0.11970199644565582,
0.6600580215454102,
0.11433099955320358
],
[
0.6197019815444946,
0.8399419784545898,
0.3856689929962158
... | {
"a": 8.017251014709473,
"b": 8.110655784606934,
"c": 15.358135223388672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pr5Ge4 | hard_negative | false | null | 0 | 0.020683 | -0.912663 | true | [
"metallic"
] | null |
mp-1924 | [
"Si",
"Tb"
] | [
65,
65,
65,
65,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.3852246105670929,
0.679332435131073
],
[
0.75,
0.6147753596305847,
0.320667564868927
],
[
0.75,
0.8852246403694153,
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],
[
0.25,
0.11477538198232651,
0.179332435131073
],
[
0.25,
0.8727396726608276,
0.5372658371925... | {
"a": 3.8389604091644287,
"b": 5.721574306488037,
"c": 7.946710586547852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TbSi | hard_negative | false | null | 0 | 0 | -0.903718 | true | [
"metallic"
] | null |
mp-19326 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.75,
0.9640312194824219,
0.6344348788261414
],
[
0.25,
0.03596879914402962,
0.36556512117385864
],
[
0.25,
0.4640311896800995,
0.8655651211738586
],
[
0.75,
0.5359687805175781,
0.13443489372730255
],
[
0.75,
0.659984290599823,
0.77487254... | {
"a": 2.8582513332366943,
"b": 4.561614036560059,
"c": 9.180693626403809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MnO2 | hard_negative | false | null | 0 | 0.015702 | -1.806826 | true | [
"oxide",
"metallic"
] | null |
mp-1937 | [
"Cu",
"Yb"
] | [
70,
70,
70,
70,
29,
29,
29,
29
] | 8 | 2 | [
[
0.25,
0.14023801684379578,
0.1824631541967392
],
[
0.75,
0.8597620129585266,
0.8175368309020996
],
[
0.75,
0.6402379870414734,
0.3175368309020996
],
[
0.25,
0.3597619831562042,
0.6824631690979004
],
[
0.25,
0.6306745409965515,
0.029384275... | {
"a": 4.405167102813721,
"b": 5.197295665740967,
"c": 6.95872163772583,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | YbCu | hard_negative | false | null | 0 | 0 | -0.31568 | true | [
"metallic"
] | null |
mp-19715 | [
"Si",
"U"
] | [
92,
92,
92,
92,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.36517998576164246,
0.7135339975357056
],
[
0.75,
0.6348199844360352,
0.28646600246429443
],
[
0.75,
0.8651800155639648,
0.7864660024642944
],
[
0.25,
0.13481999933719635,
0.21353399753570557
],
[
0.25,
0.8417450189590454,
0.521098... | {
"a": 3.606532096862793,
"b": 5.022614002227783,
"c": 8.62390422821045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | USi | hard_negative | false | null | 0 | 0.100452 | -0.240552 | true | [
"metallic"
] | null |
mp-1981 | [
"Sn",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
50,
50,
50,
50
] | 12 | 2 | [
[
0.75,
0.3467911183834076,
0.42018672823905945
],
[
0.25,
0.65320885181427,
0.5798132419586182
],
[
0.75,
0.84679114818573,
0.07981327176094055
],
[
0.25,
0.1532088816165924,
0.9201867580413818
],
[
0.75,
0.47933387756347656,
0.82190996408... | {
"a": 5.689666748046875,
"b": 8.86485767364502,
"c": 10.684316635131836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ba2Sn | hard_negative | false | null | 0 | 0 | -0.607813 | true | [
"metallic"
] | null |
mp-19855 | [
"C",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
0.05614548176527023,
0.06496209651231766,
0.8113257884979248
],
[
0.5561454892158508,
0.43503791093826294,
0.6886742115020752
],
[
0.9438545107841492,
0.5649620890617371,
0.18867424130439758
],
[
0.44385451078414917,
0.9350379109382629,
0.311325758695602... | {
"a": 4.475193500518799,
"b": 6.903765678405762,
"c": 11.943679809570312,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Cr7C3 | hard_negative | false | null | 0 | 0.000593 | -0.097992 | true | [
"metallic"
] | null |
mp-19879 | [
"P",
"Pd"
] | [
15,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0.4593055844306946,
0.881345808506012,
0.25
],
[
0.9593055844306946,
0.618654191493988,
0.75
],
[
0.040694430470466614,
0.3813457787036896,
0.25
],
[
0.5406944155693054,
0.11865420639514923,
0.75
],
[
0.8690125942230225,
0.02757561020553112,
... | {
"a": 5.230386734008789,
"b": 6.017374038696289,
"c": 7.467088222503662,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PPd3 | hard_negative | false | null | 0 | 0 | -0.478688 | true | [
"metallic"
] | null |
mp-19905 | [
"Si",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14
] | 12 | 2 | [
[
0.75,
0.8274867534637451,
0.5635843873023987
],
[
0.25,
0.1725132316350937,
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],
[
0.75,
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],
[
0.25,
0.6725132465362549,
0.06358437240123749
],
[
0.25,
0.5358163118362427,
0.721398591... | {
"a": 3.7048020362854004,
"b": 4.855677604675293,
"c": 6.966503143310547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Co2Si | hard_negative | false | null | 0 | 0 | -0.331056 | true | [
"metallic"
] | null |
mp-19908 | [
"F",
"Eu"
] | [
63,
63,
63,
63,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
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0.6385554075241089,
0.75
],
[
0.447878897190094,
0.8614445924758911,
0.25
],
[
0.552121102809906,
0.1385553926229477,
0.75
],
[
0.05212109908461571,
0.3614446222782135,
0.25
],
[
0.4112277030944824,
0.1646651029586792,
... | {
"a": 4.319823265075684,
"b": 6.7178635597229,
"c": 6.978252410888672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | EuF3 | hard_negative | false | null | 0 | 0 | -3.857402 | true | [
"halide",
"metallic"
] | null |
mp-19940 | [
"V",
"As"
] | [
23,
23,
23,
23,
33,
33,
33,
33
] | 8 | 2 | [
[
0.25,
0.005354119930416346,
0.8188959360122681
],
[
0.75,
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],
[
0.75,
0.494645893573761,
0.3188959062099457
],
[
0.25,
0.505354106426239,
0.6811040639877319
],
[
0.25,
0.19404520094394684,
0.422962129... | {
"a": 3.361706018447876,
"b": 5.843273639678955,
"c": 6.188311576843262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | VAs | hard_negative | false | null | 0 | 0 | -0.565986 | true | [
"metallic"
] | null |
mp-20077 | [
"Se",
"U"
] | [
92,
92,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.25,
0.7557868361473083,
0.6281630992889404
],
[
0.75,
0.24421314895153046,
0.3718368709087372
],
[
0.25,
0.25578683614730835,
0.8718369007110596
],
[
0.75,
0.7442131638526917,
0.12816312909126282
],
[
0.25,
0.03449238836765289,
0.162287... | {
"a": 4.207207679748535,
"b": 7.529857158660889,
"c": 9.081599235534668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | USe2 | hard_negative | false | null | 0 | 0.037689 | -1.414018 | true | [
"metallic"
] | null |
mp-20101 | [
"Si",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.3217274844646454,
0.17948192358016968,
0.8761609196662903
],
[
0.8217275142669678,
0.3205180764198303,
0.6238390803337097
],
[
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0.12383905798196793
],
[
0.6782724857330322,
0.8205180764198303,
0.37616094946861267... | {
"a": 7.245638370513916,
"b": 7.533370018005371,
"c": 14.217097282409668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Yb5Si4 | hard_negative | false | null | 0 | 0.026577 | -0.82121 | true | [
"metallic"
] | null |
mp-20163 | [
"S",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.75,
0.5184124708175659,
0.31585535407066345
],
[
0.75,
0.6953299641609192,
0.9855427145957947
],
[
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0.48554274439811707
],
[
0.75,
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0.5144572854042053
],
[
0.25,
0.9815875291824341,
0.815855324... | {
"a": 3.9325265884399414,
"b": 10.876644134521484,
"c": 10.972339630126953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Th2S3 | hard_negative | false | null | 0 | 0.001041 | -2.212631 | true | [
"sulfide",
"metallic"
] | null |
mp-2022604 | [
"Se",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34
] | 12 | 2 | [
[
0.25,
0.19889278709888458,
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],
[
0.75,
0.8011072278022766,
0.07954519242048264
],
[
0.25,
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0.1055828332901001
],
[
0.75,
0.6988927721977234,
0.5795451998710632
],
[
0.75,
0.07130119204521179,
0.3944171... | {
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"b": 6.987865447998047,
"c": 7.172929763793945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ag2Se | general_inorganic | false | null | 0.1917 | 0.012116 | -0.121222 | false | null | null |
mp-20327 | [
"P",
"Ti"
] | [
22,
22,
22,
22,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.25,
0.2677631974220276,
0.8336073756217957
],
[
0.75,
0.7322368025779724,
0.16639262437820435
],
[
0.25,
0.7677631974220276,
0.6663926243782043
],
[
0.75,
0.2322368025779724,
0.33360737562179565
],
[
0.25,
0.9121145606040955,
0.36302471... | {
"a": 3.348595142364502,
"b": 6.170290946960449,
"c": 8.265108108520508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TiP2 | hard_negative | false | null | 0 | 0.006235 | -0.852472 | true | [
"metallic"
] | null |
mp-20373 | [
"B",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | 16 | 2 | [
[
0.6502079963684082,
0.8158190250396729,
0.9407029747962952
],
[
0.1502079963684082,
0.6841809749603271,
0.059296999126672745
],
[
0.8497920036315918,
0.31581899523735046,
0.5592970252037048
],
[
0.3497920036315918,
0.18418100476264954,
0.4407030045986175... | {
"a": 4.408027172088623,
"b": 5.150888919830322,
"c": 6.618872165679932,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Co3B | hard_negative | false | null | 0 | 0.017804 | -0.130958 | true | [
"metallic"
] | null |
mp-20418 | [
"Si",
"Rh"
] | [
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45
] | 12 | 2 | [
[
0.25,
0.27675217390060425,
0.8937350511550903
],
[
0.75,
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],
[
0.25,
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0.6062649488449097
],
[
0.75,
0.22324784100055695,
0.39373505115509033
],
[
0.75,
0.5269649624824524,
0.803620... | {
"a": 3.9258975982666016,
"b": 5.4574360847473145,
"c": 7.376076698303223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SiRh2 | hard_negative | false | null | 0 | 0 | -0.742177 | true | [
"metallic"
] | null |
mp-20517 | [
"B",
"Pd"
] | [
5,
5,
5,
5,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
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0.11182056367397308,
0.75
],
[
0.06451547145843506,
0.3881794512271881,
0.25
],
[
0.9354845285415649,
0.6118205785751343,
0.75
],
[
0.43548452854156494,
0.8881794214248657,
0.25
],
[
0.6750710010528564,
0.8206940293312073,... | {
"a": 4.870561599731445,
"b": 5.486353874206543,
"c": 7.637086868286133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BPd3 | hard_negative | false | null | 0 | 0 | -0.263229 | true | [
"metallic"
] | null |
mp-20541 | [
"P",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15
] | 12 | 2 | [
[
0.75,
0.5414903163909912,
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],
[
0.25,
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0.16652044653892517
],
[
0.75,
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],
[
0.25,
0.9585096836090088,
0.33347955346107483
],
[
0.25,
0.8606930375099182,
0.9417157... | {
"a": 3.2623391151428223,
"b": 6.14269495010376,
"c": 7.530208110809326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | V2P | hard_negative | false | null | 0 | 0 | -0.846723 | true | [
"metallic"
] | null |
mp-2058 | [
"B",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5
] | 16 | 2 | [
[
0.6540628671646118,
0.819592297077179,
0.9377787709236145
],
[
0.154062882065773,
0.680407702922821,
0.06222124025225639
],
[
0.8459371328353882,
0.31959226727485657,
0.5622212290763855
],
[
0.3459371328353882,
0.18040771782398224,
0.4377787709236145
]... | {
"a": 4.338635444641113,
"b": 5.150061130523682,
"c": 6.5481767654418945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ni3B | hard_negative | false | null | 0 | 0 | -0.236603 | true | [
"metallic"
] | null |
mp-20594 | [
"S",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.2801247835159302,
0.37112733721733093,
0.6115567088127136
],
[
0.7198752164840698,
0.6288726925849915,
0.11155673861503601
],
[
0.21987523138523102,
0.8711273074150085,
0.6115567088127136
],
[
0.7801247835159302,
0.12887267768383026,
0.1115567386150360... | {
"a": 4.105564117431641,
"b": 8.07099437713623,
"c": 16.283370971679688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CeS2 | hard_negative | false | null | 0 | 0 | -2.049442 | true | [
"sulfide",
"metallic"
] | null |
mp-20619 | [
"Rh",
"Sb"
] | [
51,
51,
51,
51,
45,
45,
45,
45
] | 8 | 2 | [
[
0.75,
0.8021354079246521,
0.5906028151512146
],
[
0.25,
0.1978645771741867,
0.4093972146511078
],
[
0.75,
0.3021354079246521,
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],
[
0.25,
0.6978645920753479,
0.0906028002500534
],
[
0.75,
0.9953861832618713,
0.1958845257... | {
"a": 3.8833730220794678,
"b": 6.004364490509033,
"c": 6.397997856140137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SbRh | hard_negative | false | null | 0 | 0 | -0.528713 | true | [
"metallic"
] | null |
mp-20622 | [
"Si",
"Pd"
] | [
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
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0.10600168257951736,
0.75
],
[
0.029880739748477936,
0.39399832487106323,
0.25
],
[
0.9701192378997803,
0.6060016751289368,
0.75
],
[
0.47011926770210266,
0.8939983248710632,
0.25
],
[
0.6769359707832336,
0.821655750274658... | {
"a": 5.2919535636901855,
"b": 5.823061466217041,
"c": 7.556173324584961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SiPd3 | hard_negative | false | null | 0 | 0 | -0.601336 | true | [
"metallic"
] | null |
mp-20669 | [
"Ca",
"In"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
49,
49,
49,
49
] | 12 | 2 | [
[
0.75,
0.4659760594367981,
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],
[
0.25,
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0.2008509486913681
],
[
0.75,
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],
[
0.25,
0.0340239517390728,
0.2991490364074707
],
[
0.75,
0.3273722231388092,
0.4335727691... | {
"a": 5.364902973175049,
"b": 7.256473541259766,
"c": 9.940080642700195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca2In | hard_negative | false | null | 0 | 0.000365 | -0.461359 | true | [
"metallic"
] | null |
mp-20672 | [
"P",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
15,
15,
15,
15,
15,
15,
15,
15
] | 20 | 2 | [
[
0.75,
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],
[
0.25,
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],
[
0.25,
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],
[
0.75,
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],
[
0.75,
0.43422433733940125,
0.87455505... | {
"a": 3.577035903930664,
"b": 9.807073593139648,
"c": 10.155475616455078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Hf3P2 | hard_negative | false | null | 0 | 0 | -1.255048 | true | [
"metallic"
] | null |
mp-20713 | [
"Si",
"Pu"
] | [
94,
94,
94,
94,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.39407381415367126,
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],
[
0.75,
0.6059262156486511,
0.32263144850730896
],
[
0.75,
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],
[
0.25,
0.10592620074748993,
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],
[
0.25,
0.8811201453208923,
0.531717... | {
"a": 3.8351082801818848,
"b": 5.771430015563965,
"c": 8.010367393493652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PuSi | hard_negative | false | null | 0 | 0 | -0.738405 | true | [
"metallic"
] | null |
mp-20717 | [
"Cr",
"As"
] | [
24,
24,
24,
24,
33,
33,
33,
33
] | 8 | 2 | [
[
0.25,
0.5017240047454834,
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],
[
0.75,
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],
[
0.25,
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],
[
0.75,
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],
[
0.25,
0.7149509787559509,
0.920158... | {
"a": 3.5672590732574463,
"b": 5.688790798187256,
"c": 6.286673069000244,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CrAs | hard_negative | false | null | 0 | 0 | -0.185612 | true | [
"metallic"
] | null |
mp-20765 | [
"Si",
"Np"
] | [
93,
93,
93,
93,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.4329969882965088,
0.729341983795166
],
[
0.75,
0.5670030117034912,
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],
[
0.75,
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],
[
0.25,
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],
[
0.25,
0.8042259812355042,
0.50936502218... | {
"a": 2.572727918624878,
"b": 5.470059871673584,
"c": 9.539070129394531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NpSi | hard_negative | false | null | 0 | 0.280656 | -0.145685 | true | [
"metallic"
] | null |
mp-20787 | [
"B",
"Fe"
] | [
26,
26,
26,
26,
5,
5,
5,
5
] | 8 | 2 | [
[
0.25,
0.381970077753067,
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],
[
0.75,
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],
[
0.75,
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],
[
0.25,
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],
[
0.25,
0.8864288330078125,
0.03519641... | {
"a": 2.9091758728027344,
"b": 4.049193382263184,
"c": 5.469245433807373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | FeB | hard_negative | false | null | 0 | 0.016384 | -0.371563 | true | [
"metallic"
] | null |
mp-208 | [
"Ge",
"Ir"
] | [
32,
32,
32,
32,
77,
77,
77,
77
] | 8 | 2 | [
[
0.75,
0.8063492774963379,
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],
[
0.25,
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],
[
0.75,
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],
[
0.25,
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0.07879728078842163
],
[
0.75,
0.9977679252624512,
0.20946186... | {
"a": 3.5852277278900146,
"b": 5.571493148803711,
"c": 6.276188373565674,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GeIr | hard_negative | false | null | 0 | 0 | -0.362193 | true | [
"metallic"
] | null |
mp-20857 | [
"B",
"Co"
] | [
27,
27,
27,
27,
5,
5,
5,
5
] | 8 | 2 | [
[
0.25,
0.37190893292427063,
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],
[
0.75,
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],
[
0.75,
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],
[
0.25,
0.12809106707572937,
0.1768287569284439
],
[
0.25,
0.8745487332344055,
0.53206610... | {
"a": 3.0472235679626465,
"b": 3.8877830505371094,
"c": 5.108851432800293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CoB | hard_negative | false | null | 0 | 0 | -0.297524 | true | [
"metallic"
] | null |
mp-20925 | [
"C",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
6,
6,
6,
6
] | 16 | 2 | [
[
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],
[
0.17042699456214905,
0.68019700050354,
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],
[
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],
[
0.32957300543785095,
0.18019700050354004,
0.4302220046520233
... | {
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"c": 6.696695804595947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Co3C | hard_negative | false | null | 0 | 0.130957 | 0.130957 | true | [
"metallic"
] | null |
mp-20937 | [
"C",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 2 | [
[
0.75,
0.01328216027468443,
0.5968363881111145
],
[
0.25,
0.9867178201675415,
0.4031635820865631
],
[
0.75,
0.5132821798324585,
0.9031636118888855
],
[
0.25,
0.4867178499698639,
0.09683641791343689
],
[
0.25,
0.8132613301277161,
0.77404075... | {
"a": 2.7882893085479736,
"b": 5.440859794616699,
"c": 11.38863468170166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Cr3C2 | hard_negative | false | null | 0 | 0 | -0.098586 | true | [
"metallic"
] | null |
mp-2095 | [
"Rb",
"Te"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
0.7194843292236328,
0.9689458012580872,
0.3767249286174774
],
[
0.219484344124794,
0.031054219231009483,
0.12327507883310318
],
[
0.2805156707763672,
0.46894577145576477,
0.623275101184845
],
[
0.7805156707763672,
0.5310541987419128,
0.876724898815155
... | {
"a": 4.792325973510742,
"b": 10.752679824829102,
"c": 16.246814727783203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Rb2Te3 | general_inorganic | false | null | 0.6695 | 0 | -0.958633 | false | null | null |
mp-20973 | [
"S",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.75,
0.7633589506149292,
0.04217146337032318
],
[
0.25,
0.2366410493850708,
0.9578285217285156
],
[
0.75,
0.2633589506149292,
0.4578285217285156
],
[
0.25,
0.7366410493850708,
0.5421714782714844
],
[
0.75,
0.6369747519493103,
0.793568968... | {
"a": 4.094498157501221,
"b": 7.571980953216553,
"c": 15.644707679748535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ce2S3 | hard_negative | false | null | 0 | 0 | -2.409448 | true | [
"sulfide",
"metallic"
] | null |
mp-20974 | [
"O",
"V"
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.42534199357032776,
0.6358489990234375
],
[
0.25,
0.07465799897909164,
0.1358489990234375
],
[
0.75,
0.5746579766273499,
0.3641510009765625
],
[
0.75,
0.9253420233726501,
0.8641510009765625
],
[
0.75,
0.28981098532676697,
0.5165119... | {
"a": 3.0361430644989014,
"b": 4.813561916351318,
"c": 9.127742767333984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | VO2 | general_inorganic | false | null | 0.3928 | 0.097518 | -2.424951 | false | [
"oxide"
] | null |
mp-2102 | [
"Ge",
"Pr"
] | [
59,
59,
59,
59,
32,
32,
32,
32
] | 8 | 2 | [
[
0.25,
0.3831488788127899,
0.6806955933570862
],
[
0.75,
0.6168510913848877,
0.31930437684059143
],
[
0.75,
0.8831489086151123,
0.8193044066429138
],
[
0.25,
0.11685112118721008,
0.18069560825824738
],
[
0.25,
0.8655828833580017,
0.5376998... | {
"a": 4.074517726898193,
"b": 6.04252815246582,
"c": 8.375105857849121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PrGe | hard_negative | false | null | 0 | 0 | -0.923514 | true | [
"metallic"
] | null |
mp-21048 | [
"P",
"Cr"
] | [
24,
24,
24,
24,
15,
15,
15,
15
] | 8 | 2 | [
[
0.25,
0.008923550136387348,
0.18877489864826202
],
[
0.75,
0.9910764694213867,
0.8112251162528992
],
[
0.25,
0.5089235305786133,
0.3112250864505768
],
[
0.75,
0.49107643961906433,
0.6887748837471008
],
[
0.25,
0.1830395758152008,
0.566282... | {
"a": 3.057513475418091,
"b": 5.3143110275268555,
"c": 5.887072563171387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CrP | hard_negative | false | null | 0 | 0 | -0.406801 | true | [
"metallic"
] | null |
mp-21115 | [
"Si",
"Ce"
] | [
58,
58,
58,
58,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.3851628005504608,
0.17978046834468842
],
[
0.75,
0.6148372292518616,
0.8202195167541504
],
[
0.75,
0.8851627707481384,
0.3202195167541504
],
[
0.25,
0.11483719944953918,
0.6797804832458496
],
[
0.25,
0.8851009011268616,
0.03333345... | {
"a": 3.9636430740356445,
"b": 5.96541166305542,
"c": 8.271280288696289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CeSi | hard_negative | false | null | 0 | 0 | -0.749129 | true | [
"metallic"
] | null |
mp-21163 | [
"Si",
"Pt"
] | [
14,
14,
14,
14,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0.49976590275764465,
0.08486699312925339,
0.75
],
[
0.9997658729553223,
0.415132999420166,
0.25
],
[
0.00023410000721924007,
0.584867000579834,
0.75
],
[
0.5002341270446777,
0.915132999420166,
0.25
],
[
0.3132656514644623,
0.1807483732700348,... | {
"a": 5.5609636306762695,
"b": 5.649289131164551,
"c": 7.575043201446533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SiPt3 | hard_negative | false | null | 0 | 0.045652 | -0.538758 | true | [
"metallic"
] | null |
mp-21182 | [
"P",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
15,
15,
15,
15,
15,
15,
15,
15
] | 20 | 2 | [
[
0.75,
0.8003420829772949,
0.22412990033626556
],
[
0.25,
0.19965790212154388,
0.7758700847625732
],
[
0.75,
0.6996579170227051,
0.7241299152374268
],
[
0.25,
0.3003420829772949,
0.27587011456489563
],
[
0.25,
0.5624153017997742,
0.1259033... | {
"a": 3.728914737701416,
"b": 10.076111793518066,
"c": 10.176454544067383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sc3P2 | hard_negative | false | null | 0 | 0.01866 | -1.378392 | true | [
"metallic"
] | null |
mp-21238 | [
"Si",
"Th"
] | [
90,
90,
90,
90,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.1238110363483429,
0.1798672080039978
],
[
0.75,
0.8761889338493347,
0.8201327919960022
],
[
0.75,
0.6238110661506653,
0.3201327919960022
],
[
0.25,
0.3761889636516571,
0.6798672080039978
],
[
0.25,
0.6286540031433105,
0.0386020503... | {
"a": 4.142913818359375,
"b": 5.920581340789795,
"c": 7.96498441696167,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ThSi | hard_negative | false | null | 0 | 0 | -0.719768 | true | [
"metallic"
] | null |
mp-21246 | [
"Ba",
"Pb"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
82,
82,
82,
82
] | 12 | 2 | [
[
0.25,
0.019437549635767937,
0.3213222324848175
],
[
0.75,
0.9805624485015869,
0.6786777973175049
],
[
0.25,
0.5194375514984131,
0.1786777675151825
],
[
0.75,
0.4805624485015869,
0.8213222026824951
],
[
0.75,
0.345735102891922,
0.420500248... | {
"a": 5.7552103996276855,
"b": 8.901002883911133,
"c": 10.742707252502441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ba2Pb | hard_negative | false | null | 0.0288 | 0 | -0.541282 | false | null | null |
mp-21256 | [
"C",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
0.747730016708374,
0.06688600033521652,
0.48409199714660645
],
[
0.24773000180721283,
0.4331139922142029,
0.015907999128103256
],
[
0.25227001309394836,
0.5668860077857971,
0.5159080028533936
],
[
0.752269983291626,
0.9331139922142029,
0.9840919971466064... | {
"a": 4.4603800773620605,
"b": 6.8113250732421875,
"c": 11.701018333435059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mn7C3 | hard_negative | false | null | 0 | 0.014998 | -0.005163 | true | [
"metallic"
] | null |
mp-21345 | [
"Ge",
"La"
] | [
57,
57,
57,
57,
32,
32,
32,
32
] | 8 | 2 | [
[
0.25,
0.11701730638742447,
0.181840181350708
],
[
0.75,
0.8829826712608337,
0.818159818649292
],
[
0.75,
0.6170173287391663,
0.318159818649292
],
[
0.25,
0.38298270106315613,
0.681840181350708
],
[
0.25,
0.6316145658493042,
0.036575000733... | {
"a": 4.147378921508789,
"b": 6.109155178070068,
"c": 8.516340255737305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | LaGe | hard_negative | false | null | 0 | 0.017364 | -0.933182 | true | [
"metallic"
] | null |
mp-21359 | [
"Rh",
"Sb"
] | [
51,
51,
51,
51,
45,
45,
45,
45,
45,
45,
45,
45
] | 12 | 2 | [
[
0.75,
0.21774521470069885,
0.3922596871852875
],
[
0.25,
0.7822548151016235,
0.6077403426170349
],
[
0.75,
0.7177451848983765,
0.10774032026529312
],
[
0.25,
0.28225478529930115,
0.8922596573829651
],
[
0.75,
0.6588127613067627,
0.4302718... | {
"a": 4.176329135894775,
"b": 5.806882858276367,
"c": 7.96790075302124,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SbRh2 | hard_negative | false | null | 0 | 0 | -0.375052 | true | [
"metallic"
] | null |
mp-2139 | [
"Ge",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 24 | 2 | [
[
0.25,
0.8447239398956299,
0.9058668613433838
],
[
0.75,
0.15527604520320892,
0.09413313865661621
],
[
0.25,
0.34472396969795227,
0.5941331386566162
],
[
0.75,
0.6552760601043701,
0.4058668613433838
],
[
0.25,
0.014362510293722153,
0.30884... | {
"a": 6.865886688232422,
"b": 9.200705528259277,
"c": 11.734379768371582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BaGe2 | general_inorganic | false | null | 0.5255 | 0 | -0.530257 | false | null | null |
mp-21410 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
16,
16,
16,
16
] | 8 | 2 | [
[
0.75,
0.9842849969863892,
0.7967910170555115
],
[
0.25,
0.01571499928832054,
0.20320899784564972
],
[
0.75,
0.48428499698638916,
0.7032089829444885
],
[
0.25,
0.5157150030136108,
0.2967909872531891
],
[
0.75,
0.7846940159797668,
0.4177510... | {
"a": 3.322011947631836,
"b": 5.176551818847656,
"c": 5.569057941436768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | FeS | hard_negative | false | null | 0 | 0.229389 | -0.528053 | true | [
"sulfide",
"metallic"
] | null |
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