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-10534 | [
"S",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 58 | 2 | [
[
0.8053876757621765,
0.10463298857212067,
0.8532699346542358
],
[
0.39536699652671814,
0.3053876757621765,
0.3532699644565582
],
[
0.6046329736709595,
0.6946123242378235,
0.3532699644565582
],
[
0.1946123242378235,
0.8953670263290405,
0.8532699346542358
... | {
"a": 8.820332527160645,
"b": 8.820332527160645,
"c": 15.986344337463379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Sm10S19 | general_inorganic | false | null | 0.747 | 0 | -2.128061 | false | [
"sulfide"
] | null |
mp-1189365 | [
"O",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.7748991847038269,
0.45288822054862976,
0.10843683034181595
],
[
0.2251007854938507,
0.5471118092536926,
0.10843683034181595
],
[
0.2748992145061493,
0.9528881907463074,
0.39156317710876465
],
[
0.7251008152961731,
0.04711177945137024,
0.391563177108764... | {
"a": 6.902523994445801,
"b": 6.902523994445801,
"c": 7.887017726898193,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | As2O3 | general_inorganic | false | null | 3.6287 | 0.029967 | -1.596382 | false | [
"oxide"
] | null |
mp-1196393 | [
"Y",
"Sb"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.10982611030340195,
0.5843570232391357,
0.4637357294559479
],
[
0.8901739120483398,
0.41564297676086426,
0.4637357294559479
],
[
0.08435702323913574,
0.39017388224601746,
0.9637356996536255
],
[
0.9156429767608643,
0.6098260879516602,
0.9637356996536255... | {
"a": 12.453019142150879,
"b": 12.453019142150879,
"c": 6.217564105987549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Y3Sb | hard_negative | false | null | 0 | 0.007986 | -0.714614 | true | [
"metallic"
] | null |
mp-1197830 | [
"C",
"I"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 2 | [
[
0.22755500674247742,
0.9601359963417053,
0.20516200363636017
],
[
0.772445023059845,
0.03986399993300438,
0.20516200363636017
],
[
0.4601359963417053,
0.2724449932575226,
0.705161988735199
],
[
0.5398640036582947,
0.727554976940155,
0.705161988735199
]... | {
"a": 16.5954647064209,
"b": 16.5954647064209,
"c": 5.185029029846191,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | CI | general_inorganic | false | null | 3.4211 | 0.760551 | 0.760551 | false | [
"halide"
] | null |
mp-1198134 | [
"As",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
33,
33,
33,
33,
33,
33,
33,
33
] | 32 | 2 | [
[
0.9060148000717163,
0.587782084941864,
0.016362160444259644
],
[
0.0939851924777031,
0.4122179448604584,
0.016362160444259644
],
[
0.912217915058136,
0.4060148000717163,
0.5163621306419373
],
[
0.08778206259012222,
0.5939851999282837,
0.5163621306419373
... | {
"a": 10.324390411376953,
"b": 10.324390411376953,
"c": 5.152997970581055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Ta3As | hard_negative | false | null | 0 | 0 | -0.384385 | true | [
"metallic"
] | null |
mp-1198302 | [
"Ge",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.09645184874534607,
0.4156208634376526,
0.5360957384109497
],
[
0.9035481214523315,
0.5843791365623474,
0.5360957384109497
],
[
0.9156208634376526,
0.40354815125465393,
0.03609573096036911
],
[
0.08437913656234741,
0.5964518785476685,
0.0360957309603691... | {
"a": 10.349187850952148,
"b": 10.349187850952148,
"c": 5.279497146606445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Nb3Ge | hard_negative | false | null | 0 | 0.001925 | -0.31806 | true | [
"metallic"
] | null |
mp-1199934 | [
"Ti",
"As"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
33,
33,
33,
33,
33,
33,
33,
33
] | 32 | 2 | [
[
0.8954170346260071,
0.5815675854682922,
0.03590809926390648
],
[
0.10458294302225113,
0.41843241453170776,
0.03590809926390648
],
[
0.9184324145317078,
0.39541706442832947,
0.5359081029891968
],
[
0.08156757801771164,
0.6045829653739929,
0.53590810298919... | {
"a": 10.140321731567383,
"b": 10.140321731567383,
"c": 5.09920072555542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Ti3As | hard_negative | false | null | 0 | 0 | -0.726729 | true | [
"metallic"
] | null |
mp-1200337 | [
"Ge",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.8260560035705566,
0.28202998638153076,
0.9831759929656982
],
[
0.17394399642944336,
0.7179700136184692,
0.9831759929656982
],
[
0.7820299863815308,
0.6739439964294434,
0.48317599296569824
],
[
0.21796999871730804,
0.32605600357055664,
0.483175992965698... | {
"a": 11.967704772949219,
"b": 11.967704772949219,
"c": 5.935612201690674,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Ce3Ge | hard_negative | false | null | 0 | 0.05532 | -0.349979 | true | [
"metallic"
] | null |
mp-1200894 | [
"As",
"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,
33,
33,
33,
33,
33,
33,
33,
33
] | 32 | 2 | [
[
0.8946630358695984,
0.5832470655441284,
0.03696414828300476
],
[
0.10533695667982101,
0.4167529344558716,
0.03696414828300476
],
[
0.9167529344558716,
0.3946630358695984,
0.5369641780853271
],
[
0.08324707299470901,
0.6053369641304016,
0.5369641780853271... | {
"a": 11.021815299987793,
"b": 11.021815299987793,
"c": 5.470914840698242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Zr3As | hard_negative | false | null | 0 | 0 | -0.743022 | true | [
"metallic"
] | null |
mp-1200912 | [
"Si",
"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,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
0.10819391906261444,
0.4177243411540985,
0.533582329750061
],
[
0.8918060660362244,
0.5822756886482239,
0.533582329750061
],
[
0.9177243113517761,
0.39180606603622437,
0.03358234092593193
],
[
0.08227566629648209,
0.6081939339637756,
0.03358234092593193
... | {
"a": 11.02503776550293,
"b": 11.02503776550293,
"c": 5.443910121917725,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Zr3Si | hard_negative | false | null | 0 | 0.020884 | -0.603948 | true | [
"metallic"
] | null |
mp-1202616 | [
"Ge",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.8180259466171265,
0.7162891030311584,
0.5049675107002258
],
[
0.18197405338287354,
0.28371086716651917,
0.5049675107002258
],
[
0.31802594661712646,
0.21628911793231964,
0.9950324892997742
],
[
0.6819740533828735,
0.7837108969688416,
0.9950324892997742... | {
"a": 10.917346000671387,
"b": 10.917346000671387,
"c": 5.406249046325684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Hf3Ge | hard_negative | false | null | 0 | 0.017317 | -0.523472 | true | [
"metallic"
] | null |
mp-1203324 | [
"Ge",
"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,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.39372190833091736,
0.08194100111722946,
0.966545820236206
],
[
0.6062780618667603,
0.9180589914321899,
0.966545820236206
],
[
0.5819410085678101,
0.10627809166908264,
0.46654585003852844
],
[
0.41805899143218994,
0.8937219381332397,
0.46654585003852844... | {
"a": 11.108359336853027,
"b": 11.108359336853027,
"c": 5.472301959991455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Zr3Ge | hard_negative | false | null | 0 | 0 | -0.605558 | true | [
"metallic"
] | null |
mp-1204382 | [
"S",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 58 | 2 | [
[
0.5,
0,
0.13443371653556824
],
[
0.5,
0,
0.6344336867332458
],
[
0,
0.5,
0.36556628346443176
],
[
0,
0.5,
0.8655663132667542
],
[
0.3039780557155609,
0.3952523469924927,
0.1457819640636444
],
[
0.6960219740867615,
0.6047476530... | {
"a": 8.532719612121582,
"b": 8.532719612121582,
"c": 15.542313575744629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Tm10S19 | general_inorganic | false | null | 0.5289 | 0.034866 | -2.017769 | false | [
"sulfide"
] | null |
mp-14613 | [
"Se",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 58 | 2 | [
[
0,
0.5,
0.13428868353366852
],
[
0,
0.5,
0.6342886686325073
],
[
0.5,
0,
0.3657113313674927
],
[
0.5,
0,
0.8657113313674927
],
[
0.3974849283695221,
0.3039647936820984,
0.645048201084137
],
[
0.1960352063179016,
0.897484898567... | {
"a": 9.39507007598877,
"b": 9.39507007598877,
"c": 17.09952735900879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Pr10Se19 | general_inorganic | false | null | 0.556 | 0 | -1.954018 | false | null | null |
mp-14650 | [
"Se",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 58 | 2 | [
[
0,
0.5,
0.8660268783569336
],
[
0,
0.5,
0.3660268783569336
],
[
0.5,
0,
0.6339731216430664
],
[
0.5,
0,
0.1339731365442276
],
[
0.3036588430404663,
0.39767909049987793,
0.6448209285736084
],
[
0.10232091695070267,
0.8036588430... | {
"a": 9.326679229736328,
"b": 9.326679229736328,
"c": 17.000370025634766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Nd10Se19 | general_inorganic | false | null | 0.5381 | 0 | -1.953054 | false | null | null |
mp-17848 | [
"Si",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
0.01691536046564579,
0.8541436195373535,
0.27305179834365845
],
[
0.35414358973503113,
0.48308464884757996,
0.7730517983436584
],
[
0.6458563804626465,
0.5169153809547424,
0.7730517983436584
],
[
0.9830846190452576,
0.14585639536380768,
0.273051798343658... | {
"a": 10.260394096374512,
"b": 10.260394096374512,
"c": 5.2238922119140625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Nb3Si | hard_negative | false | null | 0 | 0.012923 | -0.46922 | true | [
"metallic"
] | null |
mp-17861 | [
"Sb",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.285566121339798,
0.17415925860404968,
0.0166811291128397
],
[
0.6741592884063721,
0.21443386375904083,
0.5166811347007751
],
[
0.3258407413959503,
0.7855661511421204,
0.5166811347007751
],
[
0.7144338488578796,
0.8258407115936279,
0.0166811291128397
... | {
"a": 12.168268203735352,
"b": 12.168268203735352,
"c": 6.095696926116943,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Tm3Sb | hard_negative | false | null | 0 | 0.010219 | -0.657449 | true | [
"metallic"
] | null |
mp-18350 | [
"P",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
0.010106610134243965,
0.8521925806999207,
0.26311030983924866
],
[
0.35219261050224304,
0.48989337682724,
0.763110339641571
],
[
0.6478074193000793,
0.51010662317276,
0.763110339641571
],
[
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"alpha": 90,
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} | 86 | V3P | hard_negative | false | null | 0 | 0 | -0.714135 | true | [
"metallic"
] | null |
mp-22447 | [
"P",
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40,
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40,
40,
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] | 32 | 2 | [
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[
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"c": 5.370838165283203,
"alpha": 90,
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"gamma": 90
} | 86 | Zr3P | hard_negative | false | null | 0 | 0 | -0.861684 | true | [
"metallic"
] | null |
mp-29832 | [
"Se",
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... | 58 | 2 | [
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[
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"alpha": 90,
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} | 86 | Sm10Se19 | general_inorganic | false | null | 0.5226 | 0 | -1.934533 | false | null | null |
mp-31214 | [
"P",
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] | 32 | 2 | [
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[
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"alpha": 90,
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} | 86 | Ti3P | hard_negative | false | null | 0 | 0 | -0.906648 | true | [
"metallic"
] | null |
mp-504425 | [
"As",
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[
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} | 86 | Nb3As | hard_negative | false | null | 0 | 0 | -0.417017 | true | [
"metallic"
] | null |
mp-504502 | [
"P",
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[
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} | 86 | Ta3P | hard_negative | false | null | 0 | 0 | -0.640777 | true | [
"metallic"
] | null |
mp-504812 | [
"P",
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[
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} | 86 | Hf3P | hard_negative | false | null | 0 | 0 | -0.857111 | true | [
"metallic"
] | null |
mp-558229 | [
"S",
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... | 58 | 2 | [
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[
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} | 86 | La10S19 | general_inorganic | false | null | 0.4422 | 0 | -2.205681 | false | [
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] | null |
mp-560786 | [
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[
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} | 86 | Nd10S19 | general_inorganic | false | null | 0.2 | 0 | -2.083802 | false | [
"sulfide"
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mp-561375 | [
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[
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} | 86 | Pr10S19 | general_inorganic | false | null | 0.1936 | 0 | -2.07663 | false | [
"sulfide"
] | null |
mp-568646 | [
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[
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} | 86 | Ta3Si | hard_negative | false | null | 0 | 0 | -0.469426 | true | [
"metallic"
] | null |
mp-639805 | [
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[
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} | 86 | Ta3Ge | hard_negative | false | null | 0 | 0 | -0.319007 | true | [
"metallic"
] | null |
mp-645273 | [
"Te",
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[
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} | 86 | Ce10Te19 | hard_negative | false | null | 0 | 0.179792 | -1.525538 | true | [
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] | null |
mp-645688 | [
"S",
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[
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} | 86 | Ce10S19 | hard_negative | false | null | 0 | 0.018186 | -2.093325 | true | [
"sulfide",
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] | null |
mp-646008 | [
"S",
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... | 58 | 2 | [
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[
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} | 86 | Gd10S19 | general_inorganic | false | null | 0.445 | 0 | -2.035245 | false | [
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] | null |
mp-652044 | [
"Se",
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[
0.20... | {
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} | 86 | Ce10Se19 | hard_negative | false | null | 0 | 0.026152 | -1.94084 | true | [
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] | null |
mp-776321 | [
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] | 24 | 2 | [
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[
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} | 86 | WN2 | general_inorganic | false | null | 0.6938 | 0.147007 | -0.317413 | false | null | null |
mp-8866 | [
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[
0.10197047144174576,
0.803975582... | {
"a": 9.499832153320312,
"b": 9.499832153320312,
"c": 17.183698654174805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | La10Se19 | general_inorganic | false | null | 0.772 | 0 | -2.088301 | false | null | null |
mp-980420 | [
"Si",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
0.21743205189704895,
0.6823020577430725,
0.996049702167511
],
[
0.7825679779052734,
0.3176979124546051,
0.996049702167511
],
[
0.1823020875453949,
0.28256794810295105,
0.4960497319698334
],
[
0.8176979422569275,
0.7174320220947266,
0.4960497319698334
]... | {
"a": 10.129408836364746,
"b": 10.129408836364746,
"c": 5.067836284637451,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 86 | Ti3Si | hard_negative | false | null | 0 | 0.014894 | -0.511459 | true | [
"metallic"
] | null |
mp-1024969 | [
"F",
"Np"
] | [
93,
93,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.293104350566864,
0.10991271585226059,
0
],
[
0.706895649433136,
0.8900873064994812,
0
],
[
0.6099126935005188,
0.206895649433136,
0.5
],
[
0.3900872766971588,
0.793104350566864,
0.5
],
... | {
"a": 6.415193557739258,
"b": 6.415193557739258,
"c": 4.439976215362549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | NpF5 | hard_negative | false | null | 0 | 0.085874 | -3.511074 | true | [
"halide",
"metallic"
] | null |
mp-1068348 | [
"Tm",
"Au"
] | [
69,
69,
79,
79,
79,
79,
79,
79,
79,
79
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6997231245040894,
0.8999603390693665,
0.5
],
[
0.30027687549591064,
0.10003968328237534,
0.5
],
[
0.39996030926704407,
0.8002768754959106,
0
],
[
0.6000396609306335,
0.19972312450408936,
0... | {
"a": 6.70232629776001,
"b": 6.70232629776001,
"c": 4.160543441772461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | TmAu4 | hard_negative | false | null | 0 | 0 | -0.658681 | true | [
"metallic"
] | null |
mp-1068446 | [
"Sc",
"Au"
] | [
21,
21,
79,
79,
79,
79,
79,
79,
79,
79
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2971775531768799,
0.10235389322042465,
0.5
],
[
0.7028224468231201,
0.8976461291313171,
0.5
],
[
0.6023538708686829,
0.20282243192195892,
0
],
[
0.39764609932899475,
0.7971775531768799,
0
... | {
"a": 6.609461307525635,
"b": 6.609461307525635,
"c": 4.065999507904053,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | ScAu4 | hard_negative | false | null | 0 | 0 | -0.588138 | true | [
"metallic"
] | null |
mp-1068773 | [
"Lu",
"Au"
] | [
71,
71,
79,
79,
79,
79,
79,
79,
79,
79
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.7001491189002991,
0.8988251090049744,
0.5
],
[
0.29985085129737854,
0.10117489844560623,
0.5
],
[
0.39882510900497437,
0.7998508810997009,
0
],
[
0.6011748909950256,
0.20014913380146027,
0... | {
"a": 6.686042785644531,
"b": 6.686042785644531,
"c": 4.132645130157471,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | LuAu4 | hard_negative | false | null | 0 | 0 | -0.657346 | true | [
"metallic"
] | null |
mp-1069697 | [
"V",
"Au"
] | [
23,
23,
79,
79,
79,
79,
79,
79,
79,
79
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6034164428710938,
0.20474354922771454,
0
],
[
0.39658358693122864,
0.7952564358711243,
0
],
[
0.7047435641288757,
0.8965835571289062,
0.5
],
[
0.29525643587112427,
0.10341642051935196,
0.5... | {
"a": 6.4910502433776855,
"b": 6.4910502433776855,
"c": 4.030055999755859,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | VAu4 | hard_negative | false | null | 0 | 0 | -0.077751 | true | [
"metallic"
] | null |
mp-1070333 | [
"C",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
6,
6
] | 10 | 2 | [
[
0.26340198516845703,
0.07428199797868729,
0.5
],
[
0.736598014831543,
0.9257180094718933,
0.5
],
[
0.5742819905281067,
0.23659799993038177,
0
],
[
0.4257180094718933,
0.763401985168457,
0
],
[
0.763401985168457,
0.5742819905281067,
0
],... | {
"a": 6.0896477699279785,
"b": 6.0896477699279785,
"c": 2.471021890640259,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Fe4C | hard_negative | false | null | 0 | 0.279033 | 0.279033 | true | [
"metallic"
] | null |
mp-1070583 | [
"Er",
"Au"
] | [
68,
68,
79,
79,
79,
79,
79,
79,
79,
79
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.698887825012207,
0.10016054660081863,
0.5
],
[
0.30111217498779297,
0.899839460849762,
0.5
],
[
0.39983946084976196,
0.19888782501220703,
0
],
[
0.600160539150238,
0.801112174987793,
0
]... | {
"a": 6.719960689544678,
"b": 6.719960689544678,
"c": 4.1640191078186035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | ErAu4 | hard_negative | false | null | 0 | 0 | -0.65408 | true | [
"metallic"
] | null |
mp-1070789 | [
"Cr",
"Au"
] | [
24,
24,
79,
79,
79,
79,
79,
79,
79,
79
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6024294495582581,
0.2031954973936081,
0
],
[
0.39757055044174194,
0.7968044877052307,
0
],
[
0.7031955122947693,
0.8975705504417419,
0.5
],
[
0.2968044877052307,
0.10242945700883865,
0.5
... | {
"a": 6.4864091873168945,
"b": 6.4864091873168945,
"c": 4.076316833496094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | CrAu4 | hard_negative | false | null | 0 | 0 | -0.070825 | true | [
"metallic"
] | null |
mp-1072461 | [
"O",
"U"
] | [
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25917699933052063,
0.09150899946689606,
0
],
[
0.740822970867157,
0.9084910154342651,
0
],
[
0.40849098563194275,
0.759177029132843,
0.5
],
[
0.5915089845657349,
0.24082300066947937,
0.5
... | {
"a": 6.715228080749512,
"b": 6.715228080749512,
"c": 4.291175842285156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | UO5 | hard_negative | false | null | 0 | 0.584994 | -1.823125 | true | [
"oxide",
"metallic"
] | null |
mp-10734 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.6086975336074829,
0.21654751896858215,
0
],
[
0.7165474891662598,
0.8913024663925171,
0.5
],
[
0.28345248103141785,
0.10869751870632172,
0.5
],
[
0.3913024961948395,
0.7834525108337402,
0
],
[
0.10869751870632172,
0.7165474891662598,
0.... | {
"a": 6.612335681915283,
"b": 6.612335681915283,
"c": 4.150570869445801,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Ti4O5 | hard_negative | false | null | 0 | 0.036609 | -3.09106 | true | [
"oxide",
"metallic"
] | null |
mp-1078930 | [
"N",
"Mg"
] | [
12,
12,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 18 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
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0
],
[
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0.5
],
[
0.06735800206661224,
0.32553601264953613,
0
],
[
0.8255360126495361,
0.43264201283454895,
0.5... | {
"a": 6.296154022216797,
"b": 6.296154022216797,
"c": 8.702482223510742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | MgN8 | general_inorganic | false | null | 0.7719 | 1.396229 | 1.22174 | false | null | null |
mp-1080306 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.48666849732398987,
0.8080945014953613,
0.5
],
[
0.5133314728736877,
0.19190549850463867,
0.5
],
[
0.30809450149536133,
0.013331499882042408,
0
],
[
0.6919054985046387,
0.9866685271263123,
0
],
[
0.9866685271263123,
0.30809450149536133,
... | {
"a": 12.417147636413574,
"b": 12.417147636413574,
"c": 5.707677841186523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | CeSe2 | general_inorganic | false | null | 0.486 | 0.211873 | -1.727255 | false | null | null |
mp-1087497 | [
"V",
"Se"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] | 18 | 2 | [
[
0,
0,
0
],
[
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0.5
],
[
0.1918771117925644,
0.11745034158229828,
0.5
],
[
0.3825496435165405,
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0
],
[
0.6174503564834595,
0.3081228733062744,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 9.275039672851562,
"b": 9.275039672851562,
"c": 3.336143732070923,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | V5Se4 | hard_negative | false | null | 0 | 0 | -0.722309 | true | [
"metallic"
] | null |
mp-1101022 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.29228171706199646,
0.0028552450239658356,
0
],
[
0.5028552412986755,
0.20771829783916473,
0.5
],
[
0.49714475870132446,
0.7922816872596741,
0.5
],
[
0.7077183127403259,
0.9971447587013245,
0
],
[
0.7922816872596741,
0.5028552412986755,
... | {
"a": 8.701515197753906,
"b": 8.701515197753906,
"c": 3.775111198425293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | TiO2 | general_inorganic | false | null | 1.9968 | 0.047388 | -3.460668 | false | [
"oxide"
] | null |
mp-1104052 | [
"Ga",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
31,
31,
31,
31,
31,
31,
31,
31
] | 26 | 2 | [
[
0,
0,
0.5
],
[
0.5944682359695435,
0.13019466400146484,
0
],
[
0.40553173422813416,
0.8698053359985352,
0
],
[
0.6301946640014648,
0.9055317640304565,
0.5
],
[
0.36980533599853516,
0.09446825832128525,
0.5
],
[
0.3868766725063324,... | {
"a": 12.205216407775879,
"b": 12.205216407775879,
"c": 5.206344127655029,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Pr9Ga4 | hard_negative | false | null | 0 | 0.009218 | -0.421736 | true | [
"metallic"
] | null |
mp-1105101 | [
"In",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
49,
49,
49,
49,
49,
49,
49,
49
] | 26 | 2 | [
[
0,
0,
0.5
],
[
0.6103348135948181,
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0.5
],
[
0.3896651566028595,
0.3126508295536041,
0.5
],
[
0.18734917044639587,
0.8896651864051819,
0
],
[
0.8126508593559265,
0.11033482849597931,
0
],
[
0.385092556476593,
... | {
"a": 14.172221183776855,
"b": 14.172221183776855,
"c": 6.011010646820068,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Ba9In4 | hard_negative | false | null | 0 | 0 | -0.281392 | true | [
"metallic"
] | null |
mp-11262 | [
"Yb",
"Au"
] | [
70,
70,
79,
79,
79,
79,
79,
79,
79,
79
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6006502509117126,
0.7998521327972412,
0
],
[
0.39934974908828735,
0.20014788210391998,
0
],
[
0.2998521029949188,
0.8993497490882874,
0.5
],
[
0.7001478672027588,
0.10065024346113205,
0.5
... | {
"a": 6.697001934051514,
"b": 6.697001934051514,
"c": 4.141798496246338,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | YbAu4 | hard_negative | false | null | 0 | 0 | -0.665204 | true | [
"metallic"
] | null |
mp-1133 | [
"S",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 2 | [
[
0.6993783712387085,
0.6203843355178833,
0
],
[
0.8796156644821167,
0.1993783861398697,
0.5
],
[
0,
0,
0
],
[
0.3006215989589691,
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0
],
[
0.1203843280673027,
0.8006216287612915,
0.5
],
[
0.1993783861398697,
0... | {
"a": 8.940672874450684,
"b": 8.940672874450684,
"c": 3.1697123050689697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | V5S4 | hard_negative | false | null | 0 | 0 | -1.136939 | true | [
"sulfide",
"metallic"
] | null |
mp-11415 | [
"Ga",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
31,
31,
31,
31,
31,
31,
31,
31
] | 26 | 2 | [
[
0.5,
0.5,
0
],
[
0.9068940281867981,
0.6269826292991638,
0.5
],
[
0.12698259949684143,
0.5931059718132019,
0
],
[
0.8730173707008362,
0.4068940281867981,
0
],
[
0.0931059718132019,
0.37301740050315857,
0.5
],
[
0.11293859779834747... | {
"a": 11.91550350189209,
"b": 11.91550350189209,
"c": 5.100234031677246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Sm9Ga4 | hard_negative | false | null | 0 | 0.004072 | -0.457506 | true | [
"metallic"
] | null |
mp-11507 | [
"Ni",
"Mo"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
42,
42
] | 10 | 2 | [
[
0.4006880223751068,
0.19872570037841797,
0
],
[
0.5993120074272156,
0.801274299621582,
0
],
[
0.30127429962158203,
0.9006879925727844,
0.5
],
[
0.698725700378418,
0.09931197762489319,
0.5
],
[
0.9006879925727844,
0.698725700378418,
0.5
... | {
"a": 5.672515869140625,
"b": 5.672515869140625,
"c": 3.5222058296203613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Ni4Mo | hard_negative | false | null | 0 | 0.007206 | -0.034753 | true | [
"metallic"
] | null |
mp-11765 | [
"Ti",
"Se"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] | 18 | 2 | [
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} | 87 | Ti5Se4 | hard_negative | false | null | 0 | 0 | -1.269583 | true | [
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] | null |
mp-1188281 | [
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} | 87 | Cs5Te3 | general_inorganic | false | null | 0.512 | 0 | -1.18923 | false | null | null |
mp-1188785 | [
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] | 40 | 2 | [
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} | 87 | Hf9Ni11 | hard_negative | false | null | 0 | 0.066968 | -0.449905 | true | [
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] | null |
mp-1191593 | [
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} | 87 | Cs3Te22 | hard_negative | false | null | 0 | 0.014513 | -0.272576 | true | [
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] | null |
mp-1193856 | [
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... | 58 | 2 | [
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[
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} | 87 | Zr21S8 | hard_negative | false | null | 0 | 0.09646 | -0.954137 | true | [
"sulfide",
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] | null |
mp-1197847 | [
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} | 87 | Pr5Mg41 | hard_negative | false | null | 0 | 0.010021 | -0.033366 | true | [
"metallic"
] | null |
mp-1199923 | [
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} | 87 | Nd5Mg41 | hard_negative | false | null | 0 | 0.015008 | -0.029466 | true | [
"metallic"
] | null |
mp-1201293 | [
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} | 87 | Sm5Mg41 | hard_negative | false | null | 0 | 0.017381 | -0.018579 | true | [
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] | null |
mp-1207436 | [
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... | {
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} | 87 | Zr9Pd11 | hard_negative | false | null | 0 | 0.057943 | -0.672511 | true | [
"metallic"
] | null |
mp-1209933 | [
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31,
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] | 26 | 2 | [
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... | {
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} | 87 | Nd9Ga4 | hard_negative | false | null | 0 | 0 | -0.442406 | true | [
"metallic"
] | null |
mp-1210708 | [
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... | 58 | 2 | [
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[
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0.5... | {
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} | 87 | Mo21S8 | hard_negative | false | null | 0 | 0.277016 | -0.122767 | true | [
"sulfide",
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] | null |
mp-1211590 | [
"Mg",
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... | {
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} | 87 | La5Mg41 | hard_negative | false | null | 0 | 0.005562 | -0.042209 | true | [
"metallic"
] | null |
mp-1220234 | [
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[
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... | {
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} | 87 | Ni5O4 | hard_negative | false | null | 0 | 0.350722 | -0.732021 | true | [
"oxide",
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] | null |
mp-12565 | [
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79,
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79,
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[
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0
... | {
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} | 87 | MnAu4 | hard_negative | false | null | 0 | 0 | -0.239417 | true | [
"metallic"
] | null |
mp-12635 | [
"Ti",
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22,
79,
79,
79,
79,
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79,
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79
] | 10 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 87 | TiAu4 | hard_negative | false | null | 0 | 0 | -0.31121 | true | [
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] | null |
mp-1265115 | [
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] | 48 | 2 | [
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... | {
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} | 87 | SiO2 | general_inorganic | false | null | 5.5062 | 0.1315 | -3.141332 | false | [
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mp-1271755 | [
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... | {
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} | 87 | VO2 | general_inorganic | false | null | 0.7643 | 0.067039 | -2.455429 | false | [
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] | null |
mp-12884 | [
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] | 18 | 2 | [
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[
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0... | {
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"b": 10.704227447509766,
"c": 3.7884843349456787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Hf5Te4 | hard_negative | false | null | 0 | 0.02672 | -0.717771 | true | [
"metallic"
] | null |
mp-1383701 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.6569164991378784,
0.8422104716300964,
0
],
[
0.6577895283699036,
0.15691649913787842,
0.5
],
[
0.3422105014324188,
0.8430835008621216,
0.5
],
[
0.3430835008621216,
0.15778949856758118,
0
],
[
0.15691649913787842,
0.3422105014324188,
0.5... | {
"a": 10.622830390930176,
"b": 10.622830390930176,
"c": 3.264094114303589,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | MoO2 | general_inorganic | false | null | 1.0647 | 0.082497 | -1.939058 | false | [
"oxide"
] | null |
mp-1384340 | [
"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 | [
[
0.8510764837265015,
0.6689324975013733,
0.5
],
[
0.8310675024986267,
0.35107651352882385,
0
],
[
0.1689324975013733,
0.6489235162734985,
0
],
[
0.14892350137233734,
0.3310675024986267,
0.5
],
[
0.35107651352882385,
0.1689324975013733,
0
... | {
"a": 10.746620178222656,
"b": 10.746620178222656,
"c": 3.232465982437134,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | SnO2 | general_inorganic | false | null | 1.8017 | 0.068591 | -2.038891 | false | [
"oxide"
] | null |
mp-1385278 | [
"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 | [
[
0.6671754717826843,
0.8504714965820312,
0.5
],
[
0.35047149658203125,
0.8328245282173157,
0
],
[
0.6495285034179688,
0.1671755015850067,
0
],
[
0.3328244984149933,
0.14952850341796875,
0.5
],
[
0.1671755015850067,
0.35047149658203125,
0
... | {
"a": 9.54423999786377,
"b": 9.54423999786377,
"c": 2.8431739807128906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | NiO2 | general_inorganic | false | null | 0.7751 | 0.197754 | -0.616385 | false | [
"oxide"
] | null |
mp-1394584 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.3478195071220398,
0.8350424766540527,
0
],
[
0.3350425064563751,
0.1521804928779602,
0.5
],
[
0.6649575233459473,
0.8478195071220398,
0.5
],
[
0.6521804928779602,
0.16495749354362488,
0
],
[
0.8478195071220398,
0.3350425064563751,
0.5
... | {
"a": 9.883707046508789,
"b": 9.883707046508789,
"c": 2.9988479614257812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | CrO2 | general_inorganic | false | null | 1.0567 | 0.066267 | -1.981434 | false | [
"oxide"
] | null |
mp-1400906 | [
"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 | [
[
0.6667762994766235,
0.8494647741317749,
0.5
],
[
0.3494647741317749,
0.8332237005233765,
0
],
[
0.6505352258682251,
0.16677628457546234,
0
],
[
0.33322370052337646,
0.1505352407693863,
0.5
],
[
0.16677628457546234,
0.3494647741317749,
0
... | {
"a": 9.401293754577637,
"b": 9.401293754577637,
"c": 2.8192124366760254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | CoO2 | general_inorganic | false | null | 0.5904 | 0 | -1.072433 | false | [
"oxide"
] | null |
mp-1402765 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.34944599866867065,
0.8373860120773315,
0
],
[
0.33738601207733154,
0.15055400133132935,
0.5
],
[
0.6626139879226685,
0.8494459986686707,
0.5
],
[
0.6505540013313293,
0.16261400282382965,
0
],
[
0.8494459986686707,
0.33738601207733154,
0... | {
"a": 11.709077835083008,
"b": 11.709077835083008,
"c": 3.5715019702911377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | BiO2 | hard_negative | false | null | 0 | 0.08971 | -1.370054 | true | [
"oxide",
"metallic"
] | null |
mp-1445593 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.34658148884773254,
0.8383885025978088,
0
],
[
0.33838850259780884,
0.15341849625110626,
0.5
],
[
0.6616114974021912,
0.8465815186500549,
0.5
],
[
0.6534184813499451,
0.16161149740219116,
0
],
[
0.8465815186500549,
0.33838850259780884,
0... | {
"a": 10.648497581481934,
"b": 10.648497581481934,
"c": 3.3022119998931885,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | WO2 | general_inorganic | false | null | 2.3284 | 0.105868 | -1.930798 | false | [
"oxide"
] | null |
mp-15837 | [
"Se",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | 18 | 2 | [
[
0.19505184888839722,
0.1264398992061615,
0.5
],
[
0.3735601007938385,
0.6950518488883972,
0
],
[
0.6264399290084839,
0.3049481511116028,
0
],
[
0.8049481511116028,
0.8735600709915161,
0.5
],
[
0,
0,
0
],
[
0.6950518488883972,
... | {
"a": 9.98255729675293,
"b": 9.98255729675293,
"c": 3.465855360031128,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Nb5Se4 | hard_negative | false | null | 0 | 0.017463 | -0.76763 | true | [
"metallic"
] | null |
mp-16317 | [
"Si",
"Pt"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 34 | 2 | [
[
0.6959189772605896,
0.9224089980125427,
0.5
],
[
0.5775910019874573,
0.195919007062912,
0
],
[
0.4224089980125427,
0.8040810227394104,
0
],
[
0.304080992937088,
0.07759100198745728,
0.5
],
[
0,
0,
0
],
[
0.195919007062912,
0.4... | {
"a": 9.601484298706055,
"b": 9.601484298706055,
"c": 5.583715915679932,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Si5Pt12 | hard_negative | false | null | 0 | 0.053576 | -0.633965 | true | [
"metallic"
] | null |
mp-1743 | [
"As",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
33,
33,
33,
33,
33,
33,
33,
33
] | 18 | 2 | [
[
0.6205580830574036,
0.7014862298965454,
0
],
[
0.20148621499538422,
0.8794419169425964,
0.5
],
[
0.7985137701034546,
0.12055807560682297,
0.5
],
[
0.37944191694259644,
0.2985137701034546,
0
],
[
0,
0,
0
],
[
0.12055807560682297,
... | {
"a": 9.627517700195312,
"b": 9.627517700195312,
"c": 3.293653964996338,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Mo5As4 | hard_negative | false | null | 0 | 0 | -0.31978 | true | [
"metallic"
] | null |
mp-1852 | [
"F",
"U"
] | [
92,
92,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.7063696980476379,
0.1138351634144783,
0
],
[
0,
0,
0.5
],
[
0.29363033175468445,
0.8861648440361023,
0
],
[
0.3861648440361023,
0.20636968314647675,
0.5
],
[
0.6138351559638977,
... | {
"a": 6.4168701171875,
"b": 6.4168701171875,
"c": 4.477941513061523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | UF5 | general_inorganic | false | null | 0.3866 | 0 | -3.775879 | false | [
"halide"
] | null |
mp-19395 | [
"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 | [
[
0.6513756513595581,
0.16786986589431763,
0
],
[
0.6678698658943176,
0.8486243486404419,
0.5
],
[
0.3321301341056824,
0.1513756811618805,
0.5
],
[
0.3486243188381195,
0.8321301341056824,
0
],
[
0.1513756811618805,
0.6678698658943176,
0.5
... | {
"a": 9.716864585876465,
"b": 9.716864585876465,
"c": 2.8546977043151855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | MnO2 | general_inorganic | false | null | 1.1467 | 0.016698 | -1.80583 | false | [
"oxide"
] | null |
mp-2371 | [
"Ga",
"Te"
] | [
31,
31,
31,
31,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 14 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.6715368032455444,
0.17821365594863892,
0
],
[
0.8284631967544556,
0.3217863440513611,
0.5
],
[
0.8217863440513611,
0.6715368032455444,
... | {
"a": 8.134869575500488,
"b": 8.134869575500488,
"c": 6.9185566902160645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Ga2Te5 | general_inorganic | false | null | 0.7231 | 0 | -0.298831 | false | null | null |
mp-2598 | [
"Sb",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
51,
51,
51,
51,
51,
51,
51,
51
] | 18 | 2 | [
[
0.3724311888217926,
0.3124542832374573,
0
],
[
0.18754571676254272,
0.8724311590194702,
0.5
],
[
0.8124542832374573,
0.1275688260793686,
0.5
],
[
0.6275688409805298,
0.6875457167625427,
0
],
[
0,
0,
0
],
[
0.8724311590194702,
... | {
"a": 10.326391220092773,
"b": 10.326391220092773,
"c": 3.5629782676696777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Ta5Sb4 | hard_negative | false | null | 0 | 0 | -0.192133 | true | [
"metallic"
] | null |
mp-274 | [
"Nb",
"Sb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
51,
51,
51,
51,
51,
51,
51,
51
] | 18 | 2 | [
[
0,
0,
0
],
[
0.62550950050354,
0.31038588285446167,
0
],
[
0.18961410224437714,
0.12550947070121765,
0.5
],
[
0.8103858828544617,
0.87449049949646,
0.5
],
[
0.37449052929878235,
0.6896141171455383,
0
],
[
0.5,
0.5,
0.5
]... | {
"a": 10.413169860839844,
"b": 10.413169860839844,
"c": 3.584520101547241,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Nb5Sb4 | hard_negative | false | null | 0 | 0 | -0.360486 | true | [
"metallic"
] | null |
mp-2790 | [
"P",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 34 | 2 | [
[
0.1811743825674057,
0.8828394412994385,
0.24843551218509674
],
[
0.8188256025314331,
0.11716053634881973,
0.24843551218509674
],
[
0.6171605587005615,
0.6811743974685669,
0.7484354972839355
],
[
0.3650639057159424,
0.060714609920978546,
0
],
[
0.... | {
"a": 8.529099464416504,
"b": 8.529099464416504,
"c": 5.031749248504639,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Ni12P5 | hard_negative | false | null | 0 | 0 | -0.4714 | true | [
"metallic"
] | null |
mp-30354 | [
"Sc",
"Ag"
] | [
21,
21,
47,
47,
47,
47,
47,
47,
47,
47
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6996101140975952,
0.09963075071573257,
0.5
],
[
0.5996307730674744,
0.8003898859024048,
0
],
[
0.400369256734848,
0.19961011409759521,
0
],
[
0.3003898859024048,
0.9003692269325256,
0.5
... | {
"a": 6.601221084594727,
"b": 6.601221084594727,
"c": 4.083253860473633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | ScAg4 | hard_negative | false | null | 0 | 0 | -0.186317 | true | [
"metallic"
] | null |
mp-30387 | [
"Ho",
"Au"
] | [
67,
67,
79,
79,
79,
79,
79,
79,
79,
79
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5998418927192688,
0.19895826280117035,
0
],
[
0.4001581370830536,
0.8010417222976685,
0
],
[
0.30104172229766846,
0.0998418778181076,
0.5
],
[
0.6989582777023315,
0.9001581072807312,
0.5
... | {
"a": 6.737625598907471,
"b": 6.737625598907471,
"c": 4.173838138580322,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | HoAu4 | hard_negative | false | null | 0 | 0 | -0.650834 | true | [
"metallic"
] | null |
mp-30536 | [
"V",
"Sb"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
51,
51,
51,
51,
51,
51,
51,
51
] | 18 | 2 | [
[
0,
0,
0
],
[
0.3882131576538086,
0.6816514730453491,
0
],
[
0.8183485269546509,
0.8882131576538086,
0.5
],
[
0.18165145814418793,
0.1117868423461914,
0.5
],
[
0.6117868423461914,
0.31834855675697327,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 9.860007286071777,
"b": 9.860007286071777,
"c": 3.467777967453003,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | V5Sb4 | hard_negative | false | null | 0 | 0.028563 | -0.166438 | true | [
"metallic"
] | null |
mp-30797 | [
"Nb",
"Te"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52
] | 18 | 2 | [
[
0,
0,
0
],
[
0.3814845681190491,
0.31165310740470886,
0
],
[
0.8116530776023865,
0.11851542443037033,
0.5
],
[
0.18834689259529114,
0.8814845681190491,
0.5
],
[
0.6185154318809509,
0.6883469223976135,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 10.413684844970703,
"b": 10.413684844970703,
"c": 3.702521800994873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Nb5Te4 | hard_negative | false | null | 0 | 0 | -0.549125 | true | [
"metallic"
] | null |
mp-30811 | [
"Ni",
"W"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
74,
74
] | 10 | 2 | [
[
0.5994948744773865,
0.801071047782898,
0
],
[
0.30107104778289795,
0.9005051255226135,
0.5
],
[
0.698928952217102,
0.09949486702680588,
0.5
],
[
0.4005051255226135,
0.19892895221710205,
0
],
[
0.09949486702680588,
0.30107104778289795,
0.5... | {
"a": 5.68504524230957,
"b": 5.68504524230957,
"c": 3.5172550678253174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Ni4W | hard_negative | false | null | 0 | 0 | -0.052679 | true | [
"metallic"
] | null |
mp-30814 | [
"Ni",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 40 | 2 | [
[
0,
0,
0
],
[
0.2524409890174866,
0.08482100069522858,
0.5
],
[
0.5848209857940674,
0.24755899608135223,
0
],
[
0.4151790142059326,
0.7524409890174866,
0
],
[
0.7475590109825134,
0.9151790142059326,
0.5
],
[
0.6886759996414185,
... | {
"a": 9.99312973022461,
"b": 9.99312973022461,
"c": 6.475170135498047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Zr9Ni11 | hard_negative | false | null | 0 | 0.077464 | -0.378814 | true | [
"metallic"
] | null |
mp-30859 | [
"Zr",
"Pt"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 40 | 2 | [
[
0.5820865035057068,
0.2467924952507019,
0
],
[
0.7467924952507019,
0.9179134964942932,
0.5
],
[
0.2532075047492981,
0.08208650350570679,
0.5
],
[
0.4179134964942932,
0.7532075047492981,
0
],
[
0.40458399057388306,
0.8073220252990723,
0.5
... | {
"a": 10.494773864746094,
"b": 10.494773864746094,
"c": 6.860060214996338,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Zr9Pt11 | hard_negative | false | null | 0 | 0.083363 | -1.135576 | true | [
"metallic"
] | null |
mp-31381 | [
"S",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 58 | 2 | [
[
0.5187584757804871,
0.2224467247724533,
0.5
],
[
0.3145744204521179,
0.8833277821540833,
0.5
],
[
0.6166722178459167,
0.8145744204521179,
0
],
[
0.38332778215408325,
0.18542557954788208,
0
],
[
0.6854255795478821,
0.11667221784591675,
0.5... | {
"a": 16.9307918548584,
"b": 16.9307918548584,
"c": 3.3797860145568848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Nb21S8 | hard_negative | false | null | 0 | 0.00913 | -0.679892 | true | [
"sulfide",
"metallic"
] | null |
mp-31472 | [
"Rb",
"Hg"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 48 | 2 | [
[
0,
0,
0.5
],
[
0.8830094337463379,
0.6777951717376709,
0
],
[
0.3222048282623291,
0.8830094337463379,
0
],
[
0.1777951866388321,
0.6169905662536621,
0.5
],
[
0.6169905662536621,
0.8222048282623291,
0.5
],
[
0.5,
0.5,
0
]... | {
"a": 11.84478759765625,
"b": 11.84478759765625,
"c": 10.88833236694336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Rb5Hg19 | hard_negative | false | null | 0 | 0 | -0.20928 | true | [
"metallic"
] | null |
mp-350 | [
"Zr",
"Te"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
52,
52,
52,
52,
52,
52,
52,
52
] | 18 | 2 | [
[
0,
0,
0
],
[
0.191202312707901,
0.13104519248008728,
0.5
],
[
0.3689548075199127,
0.6912022829055786,
0
],
[
0.6310451626777649,
0.308797687292099,
0
],
[
0.8087977170944214,
0.8689548373222351,
0.5
],
[
0.5,
0.5,
0.5
],... | {
"a": 10.861879348754883,
"b": 10.861879348754883,
"c": 3.884849786758423,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Zr5Te4 | hard_negative | false | null | 0 | 0 | -0.965327 | true | [
"metallic"
] | null |
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