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-1194011 | [
"O",
"S"
] | [
16,
16,
16,
16,
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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 52 | 2 | [
[
0.3893665075302124,
0.2948335111141205,
0.19191500544548035
],
[
0.1106334999203682,
0.7948334813117981,
0.808085024356842
],
[
0.8893665075302124,
0.7948334813117981,
0.19191500544548035
],
[
0.6106334924697876,
0.2948335111141205,
0.808085024356842
]... | {
"a": 22.317737579345703,
"b": 7.660871982574463,
"c": 7.042967319488525,
"alpha": 90,
"beta": 106.34602355957031,
"gamma": 90
} | 5 | SO12 | hard_negative | false | null | 0 | 0.27245 | -0.213955 | true | [
"oxide",
"sulfide",
"metallic"
] | null |
mp-1204035 | [
"I",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 124 | 2 | [
[
0,
0.656702995300293,
0.5
],
[
0.4609200060367584,
0.34627199172973633,
0.39963001012802124
],
[
0.039080001413822174,
0.8462719917297363,
0.6003699898719788
],
[
0.47817298769950867,
0.33988600969314575,
0.6178140044212341
],
[
0.021826999261975... | {
"a": 41.99515914916992,
"b": 10.327387809753418,
"c": 12.54633617401123,
"alpha": 90,
"beta": 104.19459533691406,
"gamma": 90
} | 5 | W15I47 | hard_negative | false | null | 0.0716 | 0.008332 | -0.42969 | false | [
"halide"
] | null |
mp-1217269 | [
"Se",
"Te"
] | [
52,
52,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.7537784576416016,
0.5
],
[
0.5,
0.25377845764160156,
0.5
],
[
0.6090258359909058,
0.6231112480163574,
0.15975792706012726
],
[
0.8909741640090942,
0.12311127036809921,
0.8402420878410339
],
[
0.10902581363916397,
0.12311127036809921,
... | {
"a": 8.087925910949707,
"b": 4.371324062347412,
"c": 5.28579568862915,
"alpha": 90,
"beta": 91.5878677368164,
"gamma": 90
} | 5 | TeSe2 | general_inorganic | false | null | 0.6533 | 0 | -0.010186 | false | null | null |
mp-1217676 | [
"Se",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
34,
34,
34,
34,
34,
... | 138 | 2 | [
[
0.5,
0.6582229733467102,
0
],
[
0.6288279891014099,
0.8758360147476196,
0.16840699315071106
],
[
0.3711720108985901,
0.8758360147476196,
0.8315929770469666
],
[
0.6298360228538513,
0.8753949999809265,
0.8295329809188843
],
[
0.37016400694847107,
... | {
"a": 16.210662841796875,
"b": 16.69893455505371,
"c": 12.180365562438965,
"alpha": 90,
"beta": 90.04149627685547,
"gamma": 90
} | 5 | Tb8Se15 | general_inorganic | false | null | 0.2516 | 0 | -1.964844 | false | null | null |
mp-1218194 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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,
8,
8
] | 42 | 2 | [
[
0.7985525131225586,
0.4947524964809418,
0.9137974977493286
],
[
0.7014474868774414,
0.9947525262832642,
0.08620250225067139
],
[
0.9544965028762817,
0.004096500109881163,
0.9814645051956177
],
[
0.5455034971237183,
0.504096508026123,
0.018535500392317772... | {
"a": 42.26688003540039,
"b": 3.8341259956359863,
"c": 3.868889093399048,
"alpha": 90,
"beta": 92.32056427001953,
"gamma": 90
} | 5 | Ta2O5 | general_inorganic | false | null | 1.3282 | 0.061626 | -3.284937 | false | [
"oxide"
] | null |
mp-1219006 | [
"Pd",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24 | 2 | [
[
0.7458731532096863,
0.4892996549606323,
0.6195299029350281
],
[
0.7541268467903137,
0.9892996549606323,
0.3804700970649719
],
[
0.7289770245552063,
0.5034103989601135,
0.118519127368927
],
[
0.7710229754447937,
0.0034103901125490665,
0.881480872631073
... | {
"a": 13.147754669189453,
"b": 4.363831043243408,
"c": 9.627043724060059,
"alpha": 90,
"beta": 111.42313385009766,
"gamma": 90
} | 5 | Sn7Pd5 | hard_negative | false | null | 0 | 0.041391 | -0.376806 | true | [
"metallic"
] | null |
mp-1219223 | [
"Pd",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
46,
... | 132 | 2 | [
[
0.6524220108985901,
0.9596840143203735,
0.2551420032978058
],
[
0.6542105078697205,
0.04274649918079376,
0.9220589995384216
],
[
0.6846799850463867,
0.9978209733963013,
0.5864580273628235
],
[
0.3153199851512909,
0.9978209733963013,
0.4135420024394989
... | {
"a": 15.42602825164795,
"b": 8.965767860412598,
"c": 17.216596603393555,
"alpha": 90,
"beta": 90.07008361816406,
"gamma": 90
} | 5 | Sn13Pd20 | hard_negative | false | null | 0 | 0.004935 | -0.509645 | true | [
"metallic"
] | null |
mp-1220037 | [
"S",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
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,
... | 56 | 2 | [
[
0.5074719786643982,
0.5519869923591614,
0.23533299565315247
],
[
0.8005955219268799,
0.050333499908447266,
0.8484690189361572
],
[
0.6049839854240417,
0.04929700121283531,
0.4276440143585205
],
[
0.9053940176963806,
0.5619180202484131,
0.0414419993758201... | {
"a": 23.816743850708008,
"b": 5.573897838592529,
"c": 10.008625984191895,
"alpha": 90,
"beta": 98.19258117675781,
"gamma": 90
} | 5 | Pr5S9 | hard_negative | false | null | 0 | 0.073416 | -2.067658 | true | [
"sulfide",
"metallic"
] | null |
mp-1220359 | [
"S",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
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,
... | 56 | 2 | [
[
0.9926074743270874,
0.45209649205207825,
0.26476699113845825
],
[
0.699348509311676,
0.9505605101585388,
0.6519529819488525
],
[
0.8951119780540466,
0.9490699768066406,
0.07164900004863739
],
[
0.5946159958839417,
0.4615890085697174,
0.4586690068244934
... | {
"a": 23.630706787109375,
"b": 5.526403903961182,
"c": 9.929420471191406,
"alpha": 90,
"beta": 98.30137634277344,
"gamma": 90
} | 5 | Nd5S9 | hard_negative | false | null | 0 | 0.07096 | -2.078195 | true | [
"sulfide",
"metallic"
] | null |
mp-1235185 | [
"Li",
"O"
] | [
3,
3,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0,
0.24813100695610046,
0.5
],
[
0.5,
0.7481309771537781,
0.5
],
[
0.9466865062713623,
0.7356464862823486,
0.8476549983024597
],
[
0.05331350117921829,
0.7356464862823486,
0.15234500169754028
],
[
0.06117049977183342,
0.2630155086517334,
... | {
"a": 8.144787788391113,
"b": 6.096314430236816,
"c": 5.021975517272949,
"alpha": 90,
"beta": 126.35272216796875,
"gamma": 90
} | 5 | LiO8 | hard_negative | true | 2 | 0 | 0.005362 | -0.421708 | true | [
"li",
"oxide",
"metallic"
] | null |
mp-1271729 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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,
8,
8,
8,
8
] | 56 | 2 | [
[
0.9999855160713196,
0.2503474950790405,
0.750807523727417
],
[
0,
0.9982094764709473,
0.5
],
[
0.000014500000361294951,
0.2503474950790405,
0.2491925060749054
],
[
0.7470914721488953,
0.0005905000143684447,
0.24682649970054626
],
[
0.752908527851... | {
"a": 10.555520057678223,
"b": 6.0422186851501465,
"c": 10.493807792663574,
"alpha": 90,
"beta": 109.42984771728516,
"gamma": 90
} | 5 | Fe3O4 | general_inorganic | false | null | 0.1221 | 0.059215 | -1.583428 | false | [
"oxide"
] | null |
mp-2204873 | [
"N",
"Zn"
] | [
30,
30,
30,
30,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.858285665512085,
0.8338807821273804,
0.06746820360422134
],
[
0.641714334487915,
0.33388081192970276,
0.9325317740440369
],
[
0.35828566551208496,
0.33388081192970276,
0.06746820360422134
],
[
0.14171434938907623,
0.8338807821273804,
0.9325317740440369... | {
"a": 11.069541931152344,
"b": 5.5645318031311035,
"c": 7.016263484954834,
"alpha": 90,
"beta": 115.26292419433594,
"gamma": 90
} | 5 | ZnN6 | general_inorganic | false | null | 3.3933 | 0.376288 | 0.366068 | false | null | null |
mp-2646975 | [
"O",
"Al"
] | [
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.30679550766944885,
0.15004350244998932,
0.30476099252700806
],
[
0.19320450723171234,
0.6500434875488281,
0.6952390074729919
],
[
0.8067954778671265,
0.6500434875488281,
0.30476099252700806
],
[
0.6932045221328735,
0.15004350244998932,
0.69523900747299... | {
"a": 15.130768775939941,
"b": 3.717315196990967,
"c": 2.972140073776245,
"alpha": 90,
"beta": 101.15079498291016,
"gamma": 90
} | 5 | AlO3 | general_inorganic | false | null | 2.3217 | 0.38604 | -1.755554 | false | [
"oxide"
] | null |
mp-2757566 | [
"Cl",
"Np"
] | [
93,
93,
93,
93,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0.7482494711875916,
0.2518094778060913,
0.12326323240995407
],
[
0.25175052881240845,
0.2518094778060913,
0.8767367601394653
],
[
0.24824948608875275,
0.7518094778060913,
0.12326323240995407
],
[
0.7517505288124084,
0.7518094778060913,
0.8767367601394653... | {
"a": 11.22336196899414,
"b": 8.302906036376953,
"c": 7.595482349395752,
"alpha": 90,
"beta": 132.23562622070312,
"gamma": 90
} | 5 | NpCl4 | general_inorganic | false | null | 1.1444 | 0.001405 | -2.053472 | false | [
"halide"
] | null |
mp-2761222 | [
"F",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 2 | [
[
0.12634801864624023,
0.3758332431316376,
0.6249210238456726
],
[
0.37365198135375977,
0.8758332133293152,
0.3750789761543274
],
[
0.6239328980445862,
0.377777099609375,
0.12172085046768188
],
[
0.3760671019554138,
0.377777099609375,
0.8782791495323181
... | {
"a": 15.658699989318848,
"b": 5.134335517883301,
"c": 5.150835990905762,
"alpha": 90,
"beta": 108.11099243164062,
"gamma": 90
} | 5 | CoF3 | general_inorganic | false | null | 0.7613 | 0.035774 | -2.05865 | false | [
"halide"
] | null |
mp-30082 | [
"Ni",
"Ge"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 62 | 2 | [
[
0,
0.3286069929599762,
0.5
],
[
0.5019994974136353,
0.49654150009155273,
0.7455949783325195
],
[
0.9980005025863647,
0.9965415000915527,
0.2544049918651581
],
[
0.6655979752540588,
0.0022799998987466097,
0.7477309703826904
],
[
0.8344020247459412... | {
"a": 11.650651931762695,
"b": 6.7116618156433105,
"c": 10.063177108764648,
"alpha": 90,
"beta": 90.06590270996094,
"gamma": 90
} | 5 | Ni19Ge12 | hard_negative | false | null | 0 | 0.000153 | -0.272275 | true | [
"metallic"
] | null |
mp-32905 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.0053400001488626,
0.997530996799469,
0.2587659955024719
],
[
0.7457380294799805,
0.7478169798851013,
0.23545899987220764
],
[
0.5055055022239685,
0.9949625134468079,
0.7730159759521484
],
[
0.2542620003223419,
0.7478169798851013,
0.76454097032547
],
... | {
"a": 8.276268005371094,
"b": 8.270130157470703,
"c": 6.401510238647461,
"alpha": 90,
"beta": 127.85273742675781,
"gamma": 90
} | 5 | Cu8O7 | hard_negative | false | null | 0 | 0.066487 | -0.81665 | true | [
"oxide",
"metallic"
] | null |
mp-556553 | [
"O",
"Si"
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8,
8,
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8,
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8,
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8,
8,
8
] | 24 | 2 | [
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[
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0.2076966166496276... | {
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} | 5 | SiO2 | general_inorganic | false | null | 5.1327 | 0.085702 | -3.18713 | false | [
"oxide",
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] | null |
mp-561320 | [
"S",
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82,
82,
82,
82,
16,
16,
16,
16
] | 8 | 2 | [
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[
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0.93569844961166... | {
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"alpha": 90,
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} | 5 | PbS | general_inorganic | false | null | 1.6721 | 0.058474 | -0.725576 | false | [
"sulfide"
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mp-568524 | [
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... | 54 | 2 | [
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[
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} | 5 | Cu5Sn4 | hard_negative | false | null | 0 | 0.031874 | 0.031874 | true | [
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mp-632403 | [
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17
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[
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} | 5 | CdCl2 | general_inorganic | false | null | 2.8987 | 0.096506 | -1.178009 | false | [
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mp-634410 | [
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7
] | 8 | 2 | [
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[
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} | 5 | NaN3 | general_inorganic | false | null | 4.5186 | 0.269565 | 0.102603 | false | null | null |
mp-656097 | [
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[
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} | 5 | CaN6 | general_inorganic | false | null | 3.2201 | 0.244033 | -0.029938 | false | null | null |
mp-673168 | [
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} | 5 | SiO2 | general_inorganic | false | null | 3.3979 | 0.686385 | -2.586446 | false | [
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mp-673174 | [
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... | 66 | 2 | [
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} | 5 | Fe8N3 | hard_negative | false | null | 0 | 0.017508 | -0.15445 | true | [
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mp-684588 | [
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15
] | 14 | 2 | [
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[
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0... | {
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} | 5 | Sn3P4 | hard_negative | false | null | 0 | 0.211346 | 0.206131 | true | [
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mp-684604 | [
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16
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[
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0.7... | {
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} | 5 | CuS2 | hard_negative | false | null | 0 | 0.099725 | -0.085465 | true | [
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mp-684652 | [
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[
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} | 5 | BeF2 | general_inorganic | false | null | 6.805 | 0.223005 | -3.32807 | false | [
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mp-685066 | [
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] | 30 | 2 | [
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} | 5 | US2 | hard_negative | false | null | 0 | 0.005423 | -1.778908 | true | [
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mp-685126 | [
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... | 118 | 2 | [
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[
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0... | {
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} | 5 | Cu39S20 | hard_negative | false | null | 0 | 0.157565 | -0.058104 | true | [
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mp-685164 | [
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8,
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8... | 114 | 2 | [
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[
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} | 5 | V25O32 | general_inorganic | false | null | 0.2327 | 0.077791 | -2.293716 | false | [
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mp-715572 | [
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[
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} | 5 | Fe2O3 | general_inorganic | false | null | 1.3465 | 0.077178 | -1.629914 | false | [
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mp-729507 | [
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] | 32 | 2 | [
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[
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} | 5 | IrCl3 | general_inorganic | false | null | 1.676 | 0.02928 | -0.595487 | false | [
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mp-754451 | [
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} | 5 | V5O12 | general_inorganic | false | null | 1.3306 | 0.039679 | -2.29054 | false | [
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mp-756900 | [
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[
0... | {
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} | 5 | Co7O12 | hard_negative | false | null | 0 | 0.124985 | -1.030352 | true | [
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] | null |
mp-849596 | [
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... | 122 | 2 | [
[
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0.949844479560852,
0.35059401392936707
],
[
0.7492035031318665,
0.9506015181541443,
0.7482510209083557
],
[
0.3999055027961731,
0.699909508228302,
0.5498489737510681
],
[
0.6466410160064697,
0.9439250230789185,
0.05275600031018257
]... | {
"a": 8.276105880737305,
"b": 8.406009674072266,
"c": 21.102008819580078,
"alpha": 90,
"beta": 101.14672088623047,
"gamma": 90
} | 5 | Mn21O40 | general_inorganic | false | null | 0.1296 | 0.057628 | -1.796275 | false | [
"oxide"
] | null |
mp-935148 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 110 | 2 | [
[
0.6273689866065979,
0.5,
0.10245899856090546
],
[
0.9656850099563599,
1,
0.28725001215934753
],
[
0.6963670253753662,
1,
0.6497060060501099
],
[
0.5594630241394043,
1,
0.04902999848127365
],
[
0.5176810026168823,
1,
0.39931198954582214
... | {
"a": 25.766277313232422,
"b": 5.286779880523682,
"c": 14.14062786102295,
"alpha": 90,
"beta": 102.57315826416016,
"gamma": 90
} | 5 | Mg4Zn7 | hard_negative | false | null | 0 | 0.00784 | -0.119066 | true | [
"metallic"
] | null |
mp-1080357 | [
"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 | [
[
0.3316996991634369,
0.6587279438972473,
0.3831293284893036
],
[
0.3316996991634369,
0.3412720263004303,
0.616870641708374
],
[
0.6683002710342407,
0.8412720561027527,
0.11687067151069641
],
[
0.6683002710342407,
0.1587279736995697,
0.883129358291626
],... | {
"a": 6.074397563934326,
"b": 15.59084415435791,
"c": 15.74277400970459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 50 | CeSe2 | general_inorganic | false | null | 0.4922 | 0.616789 | -1.322339 | false | null | null |
mp-558366 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.34581899642944336,
0.32596999406814575,
0.6078879833221436
],
[
0.6541810035705566,
0.6740300059318542,
0.6078879833221436
],
[
0.34581899642944336,
0.8259699940681458,
0.8921120166778564
],
[
0.6541810035705566,
0.17403000593185425,
0.8921120166778564... | {
"a": 3.8787879943847656,
"b": 8.748041152954102,
"c": 9.840364456176758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 50 | SiO2 | general_inorganic | false | null | 1.3821 | 0.791643 | -2.481189 | false | [
"oxide",
"silicate"
] | null |
mp-1011730 | [
"Se",
"Cs"
] | [
55,
55,
55,
55,
34,
34
] | 6 | 2 | [
[
0.5,
0.75,
0.6029250025749207
],
[
0.5,
0.25,
0.39707499742507935
],
[
0,
0.75,
0.9282820224761963
],
[
0,
0.25,
0.0717179998755455
],
[
0.5,
0.25,
0.7813460230827332
],
[
0.5,
0.75,
0.21865400671958923
]
] | {
"a": 4.983771800994873,
"b": 6.488376140594482,
"c": 9.228200912475586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | Cs2Se | general_inorganic | false | null | 1.0785 | 0.292395 | -0.972635 | false | null | null |
mp-1017531 | [
"V",
"Pt"
] | [
23,
23,
78,
78
] | 4 | 2 | [
[
0,
0.25,
0.17051655054092407
],
[
0,
0.75,
0.8294834494590759
],
[
0.5,
0.25,
0.680468738079071
],
[
0.5,
0.75,
0.31953126192092896
]
] | {
"a": 2.682403802871704,
"b": 4.3926920890808105,
"c": 4.772198677062988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | VPt | hard_negative | false | null | 0 | 0.000282 | -0.55006 | true | [
"metallic"
] | null |
mp-1017545 | [
"Zr",
"Rh"
] | [
40,
40,
45,
45
] | 4 | 2 | [
[
0.5,
0.75,
0.7541109919548035
],
[
0.5,
0.25,
0.24588899314403534
],
[
0,
0.25,
0.7395319938659668
],
[
0,
0.75,
0.2604680061340332
]
] | {
"a": 3.1613929271698,
"b": 4.770603179931641,
"c": 4.781561851501465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | ZrRh | hard_negative | false | null | 0 | 0.05088 | -0.834405 | true | [
"metallic"
] | null |
mp-1018055 | [
"Hf",
"Ir"
] | [
72,
72,
77,
77
] | 4 | 2 | [
[
0.5,
0.25,
0.2690506875514984
],
[
0.5,
0.75,
0.7309492826461792
],
[
0,
0.75,
0.20566733181476593
],
[
0,
0.25,
0.7943326830863953
]
] | {
"a": 3.032585382461548,
"b": 4.636697292327881,
"c": 4.929465293884277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | HfIr | hard_negative | false | null | 0 | 0.019095 | -0.928892 | true | [
"metallic"
] | null |
mp-1038828 | [
"Ca",
"Zn"
] | [
20,
20,
30,
30
] | 4 | 2 | [
[
0,
0.75,
0.7549759745597839
],
[
0,
0.25,
0.24502399563789368
],
[
0.5,
0.25,
0.7385370135307312
],
[
0.5,
0.75,
0.2614629864692688
]
] | {
"a": 3.6728179454803467,
"b": 5.226259231567383,
"c": 5.239220142364502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | CaZn | hard_negative | false | null | 0 | 0.007421 | -0.240073 | true | [
"metallic"
] | null |
mp-1039188 | [
"Mg",
"Bi"
] | [
12,
12,
83,
83
] | 4 | 2 | [
[
0,
0.75,
0.17680199444293976
],
[
0,
0.25,
0.8231980204582214
],
[
0.5,
0.75,
0.6994510293006897
],
[
0.5,
0.25,
0.3005490005016327
]
] | {
"a": 3.274259090423584,
"b": 5.629903793334961,
"c": 5.923830032348633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgBi | hard_negative | false | null | 0 | 0.102593 | -0.046296 | true | [
"metallic"
] | null |
mp-1080576 | [
"Li",
"B"
] | [
3,
3,
3,
3,
5,
5,
5,
5
] | 8 | 2 | [
[
0.75,
0.2887519896030426,
0
],
[
0.25,
0.711247980594635,
0
],
[
0.75,
0.7815319895744324,
0.5
],
[
0.25,
0.21846799552440643,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0.75,
0.485370010137558,
0.5
],
[
... | {
"a": 3.084394931793213,
"b": 7.303974151611328,
"c": 13.543082237243652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | LiB | hard_negative | true | 4 | 0 | 0.619542 | 0.394854 | true | [
"li",
"metallic"
] | null |
mp-1080617 | [
"H",
"Ge"
] | [
32,
32,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 | 2 | [
[
0.75,
0.27023300528526306,
0.5
],
[
0.25,
0.7297670245170593,
0.5
],
[
0.75,
0.1269409954547882,
0.917946994304657
],
[
0.25,
0.8730589747428894,
0.08205299824476242
],
[
0.75,
0.6313509941101074,
0.9273239970207214
],
[
0.25,
... | {
"a": 4.000187873840332,
"b": 4.2585129737854,
"c": 4.987443923950195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | GeH4 | hard_negative | false | null | 0 | 0.366354 | 0.330749 | true | [
"metallic"
] | null |
mp-1094675 | [
"Li",
"Mg"
] | [
3,
3,
12,
12
] | 4 | 2 | [
[
0.5,
0.75,
0.665621280670166
],
[
0.5,
0.25,
0.334378719329834
],
[
0,
0.75,
0.1712702363729477
],
[
0,
0.25,
0.8287297487258911
]
] | {
"a": 3.0523905754089355,
"b": 5.0256853103637695,
"c": 5.380484580993652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | LiMg | hard_negative | true | 2 | 0 | 0.026857 | -0.025356 | true | [
"li",
"metallic"
] | null |
mp-1094701 | [
"Mg",
"Y"
] | [
39,
39,
12,
12
] | 4 | 2 | [
[
0.5,
0.25,
0.25663673877716064
],
[
0.5,
0.75,
0.7433632612228394
],
[
0,
0.75,
0.23972830176353455
],
[
0,
0.25,
0.7602717280387878
]
] | {
"a": 3.7624146938323975,
"b": 5.389825344085693,
"c": 5.394690990447998,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | YMg | hard_negative | false | null | 0 | 0.003729 | -0.070648 | true | [
"metallic"
] | null |
mp-1094739 | [
"Mg",
"La"
] | [
57,
57,
12,
12
] | 4 | 2 | [
[
0,
0.75,
0.7931034564971924
],
[
0,
0.25,
0.20689651370048523
],
[
0.5,
0.25,
0.6932409405708313
],
[
0.5,
0.75,
0.3067590594291687
]
] | {
"a": 3.8014590740203857,
"b": 5.61547327041626,
"c": 5.789011001586914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | LaMg | hard_negative | false | null | 0 | 0 | -0.100804 | true | [
"metallic"
] | null |
mp-1094770 | [
"Mg",
"Zr"
] | [
12,
12,
40,
40
] | 4 | 2 | [
[
0,
0.75,
0.8119300007820129
],
[
0,
0.25,
0.18806999921798706
],
[
0.5,
0.25,
0.6926689743995667
],
[
0.5,
0.75,
0.30733099579811096
]
] | {
"a": 3.265407085418701,
"b": 5.108512878417969,
"c": 5.319924831390381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgZr | hard_negative | false | null | 0 | 0.11332 | 0.11332 | true | [
"metallic"
] | null |
mp-1094780 | [
"Mg",
"Hf"
] | [
72,
72,
12,
12
] | 4 | 2 | [
[
0,
0.75,
0.8171939849853516
],
[
0,
0.25,
0.18280600011348724
],
[
0.5,
0.25,
0.6832129955291748
],
[
0.5,
0.75,
0.3167870044708252
]
] | {
"a": 3.1603798866271973,
"b": 5.096787929534912,
"c": 5.3724799156188965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | HfMg | hard_negative | false | null | 0 | 0.224702 | 0.224702 | true | [
"metallic"
] | null |
mp-1094852 | [
"Mg",
"Ca"
] | [
20,
20,
12,
12
] | 4 | 2 | [
[
0.5,
0.75,
0.6907659769058228
],
[
0.5,
0.25,
0.30923399329185486
],
[
0,
0.75,
0.17509600520133972
],
[
0,
0.25,
0.8249040246009827
]
] | {
"a": 3.5779869556427,
"b": 5.729569911956787,
"c": 5.994393825531006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | CaMg | hard_negative | false | null | 0 | 0.023212 | -0.064912 | true | [
"metallic"
] | null |
mp-1094863 | [
"Mg",
"Ga"
] | [
12,
12,
31,
31
] | 4 | 2 | [
[
0.5,
0.25,
0.722988486289978
],
[
0.5,
0.75,
0.277011513710022
],
[
0,
0.75,
0.7789945006370544
],
[
0,
0.25,
0.22100549936294556
]
] | {
"a": 3.2856013774871826,
"b": 4.718070983886719,
"c": 4.800766468048096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgGa | hard_negative | false | null | 0 | 0.0243 | -0.108923 | true | [
"metallic"
] | null |
mp-1094880 | [
"Mg",
"Sr"
] | [
38,
38,
12,
12
] | 4 | 2 | [
[
0.5,
0.25,
0.7125710248947144
],
[
0.5,
0.75,
0.28742900490760803
],
[
0,
0.75,
0.8105360269546509
],
[
0,
0.25,
0.1894640028476715
]
] | {
"a": 4.009475231170654,
"b": 5.98124885559082,
"c": 6.116757869720459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | SrMg | hard_negative | false | null | 0 | 0.038252 | -0.029369 | true | [
"metallic"
] | null |
mp-1094898 | [
"Zr",
"Sn"
] | [
40,
40,
50,
50
] | 4 | 2 | [
[
0,
0.18980200588703156,
0.25
],
[
0,
0.8101980090141296,
0.75
],
[
0.5,
0.692529022693634,
0.25
],
[
0.5,
0.30747100710868835,
0.75
]
] | {
"a": 3.1663761138916016,
"b": 5.302815914154053,
"c": 5.472154140472412,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | ZrSn | hard_negative | false | null | 0 | 0.214443 | -0.387701 | true | [
"metallic"
] | null |
mp-1094941 | [
"Mg",
"Sb"
] | [
12,
12,
51,
51
] | 4 | 2 | [
[
0.5,
0.75,
0.740871012210846
],
[
0.5,
0.25,
0.25912898778915405
],
[
0,
0.75,
0.24415700137615204
],
[
0,
0.25,
0.7558429837226868
]
] | {
"a": 3.130970001220703,
"b": 5.619919776916504,
"c": 5.625007152557373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgSb | hard_negative | false | null | 0 | 0.15401 | -0.202767 | true | [
"metallic"
] | null |
mp-1094963 | [
"Mg",
"Ce"
] | [
58,
58,
12,
12
] | 4 | 2 | [
[
0,
0.75,
0.1175403967499733
],
[
0,
0.25,
0.8824595808982849
],
[
0.5,
0.75,
0.6295759677886963
],
[
0.5,
0.25,
0.3704240322113037
]
] | {
"a": 3.209874391555786,
"b": 5.166306972503662,
"c": 6.182633876800537,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | CeMg | hard_negative | false | null | 0 | 0.030168 | -0.006225 | true | [
"metallic"
] | null |
mp-1094987 | [
"Mg",
"Al"
] | [
12,
12,
13,
13
] | 4 | 2 | [
[
0.5,
0.25,
0.6671015024185181
],
[
0.5,
0.75,
0.33289849758148193
],
[
0,
0.75,
0.8424926996231079
],
[
0,
0.25,
0.15750731527805328
]
] | {
"a": 2.96052885055542,
"b": 4.875486850738525,
"c": 5.201479434967041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgAl | hard_negative | false | null | 0 | 0.054682 | 0.044478 | true | [
"metallic"
] | null |
mp-1095323 | [
"O",
"W"
] | [
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.0004360000020824373,
0,
0.75
],
[
0.999563992023468,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.48233601450920105,
0,
0.75
],
[
0.5176640152931213,
0,
0... | {
"a": 3.8881518840789795,
"b": 6.164873123168945,
"c": 7.719759941101074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | WO5 | hard_negative | false | null | 0 | 0.759544 | -0.70103 | true | [
"oxide",
"metallic"
] | null |
mp-1095683 | [
"Nb",
"Ir"
] | [
41,
41,
41,
41,
41,
41,
77,
77,
77,
77,
77,
77
] | 12 | 2 | [
[
0,
0.04503688961267471,
0.25
],
[
0,
0.9549630880355835,
0.75
],
[
0,
0.33033281564712524,
0.5850216746330261
],
[
0,
0.6696671843528748,
0.4149782955646515
],
[
0,
0.33033281564712524,
0.9149783253669739
],
[
0,
0.66966718435... | {
"a": 2.8696482181549072,
"b": 4.859020233154297,
"c": 13.8170166015625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | NbIr | hard_negative | false | null | 0 | 0.005338 | -0.51428 | true | [
"metallic"
] | null |
mp-1102348 | [
"Nb",
"Rh"
] | [
41,
41,
41,
41,
41,
41,
45,
45,
45,
45,
45,
45
] | 12 | 2 | [
[
0,
0.04605412110686302,
0.25
],
[
0,
0.9539458751678467,
0.75
],
[
0,
0.3310157358646393,
0.5845070481300354
],
[
0,
0.6689842939376831,
0.4154929220676422
],
[
0,
0.3310157358646393,
0.9154929518699646
],
[
0,
0.6689842939376... | {
"a": 2.8586201667785645,
"b": 4.839954853057861,
"c": 13.734771728515625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | NbRh | hard_negative | false | null | 0 | 0.006223 | -0.395094 | true | [
"metallic"
] | null |
mp-1104628 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0.75,
0.5826330184936523
],
[
0,
0.25,
0.41736701130867004
],
[
0,
0.5177509784698486,
0.11763399839401245
],
[
0,
0.482248991727829,
0.8823660016059875
],
[
0,
0.9822490215301514,
0.11763399839401245
],
[
0,
0.017751000821... | {
"a": 3.297482967376709,
"b": 5.899150848388672,
"c": 12.184028625488281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | Fe3O4 | hard_negative | false | null | 0 | 1.065768 | -0.576874 | true | [
"oxide",
"metallic"
] | null |
mp-1104837 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5316935181617737,
0.25
],
[
0,
0.4683065116405487,
0.75
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.567394495010376,
0.25
],
[
0.5,
0.432605504989624,
0.75
... | {
"a": 3.875382900238037,
"b": 6.2273640632629395,
"c": 7.4248738288879395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | Ta2O5 | general_inorganic | false | null | 2.0252 | 0.058096 | -3.288467 | false | [
"oxide"
] | null |
mp-11307 | [
"Mg",
"Cd"
] | [
12,
12,
48,
48
] | 4 | 2 | [
[
0.5,
0.25,
0.31316596269607544
],
[
0.5,
0.75,
0.6868340373039246
],
[
0,
0.25,
0.8174551129341125
],
[
0,
0.75,
0.18254490196704865
]
] | {
"a": 3.2328343391418457,
"b": 4.960329532623291,
"c": 5.2139573097229,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgCd | hard_negative | false | null | 0 | 0 | -0.094632 | true | [
"metallic"
] | null |
mp-11481 | [
"Mo",
"Ir"
] | [
42,
42,
77,
77
] | 4 | 2 | [
[
0,
0.25,
0.8290867805480957
],
[
0,
0.75,
0.1709132343530655
],
[
0.5,
0.25,
0.3241443932056427
],
[
0.5,
0.75,
0.6758555769920349
]
] | {
"a": 2.760930299758911,
"b": 4.445894241333008,
"c": 4.821023464202881,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MoIr | hard_negative | false | null | 0 | 0 | -0.350441 | true | [
"metallic"
] | null |
mp-11515 | [
"Nb",
"Rh"
] | [
41,
41,
45,
45
] | 4 | 2 | [
[
0,
0.75,
0.20036745071411133
],
[
0,
0.25,
0.7996325492858887
],
[
0.5,
0.75,
0.6884799599647522
],
[
0.5,
0.25,
0.3115200400352478
]
] | {
"a": 2.8311424255371094,
"b": 4.578847408294678,
"c": 4.917348861694336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | NbRh | hard_negative | false | null | 0 | 0.02335 | -0.377967 | true | [
"metallic"
] | null |
mp-1183178 | [
"As",
"Ag"
] | [
47,
47,
33,
33
] | 4 | 2 | [
[
0,
0.25,
0.8352289795875549
],
[
0,
0.75,
0.16477100551128387
],
[
0.5,
0.75,
0.6656450033187866
],
[
0.5,
0.25,
0.3343549966812134
]
] | {
"a": 2.9607889652252197,
"b": 4.991382122039795,
"c": 5.172698974609375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | AgAs | hard_negative | false | null | 0 | 0.223952 | 0.223952 | true | [
"metallic"
] | null |
mp-1183308 | [
"Mg",
"Ba"
] | [
56,
56,
12,
12
] | 4 | 2 | [
[
0,
0.75,
0.24439164996147156
],
[
0,
0.25,
0.755608320236206
],
[
0.5,
0.25,
0.25885817408561707
],
[
0.5,
0.75,
0.7411418557167053
]
] | {
"a": 4.394325256347656,
"b": 6.196447849273682,
"c": 6.199731826782227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | BaMg | hard_negative | false | null | 0 | 0 | -0.040251 | true | [
"metallic"
] | null |
mp-1184410 | [
"Mg",
"Eu"
] | [
63,
63,
12,
12
] | 4 | 2 | [
[
0,
0.75,
0.2679100036621094
],
[
0,
0.25,
0.7320899963378906
],
[
0.5,
0.75,
0.7738900184631348
],
[
0.5,
0.25,
0.22610999643802643
]
] | {
"a": 4.105278015136719,
"b": 5.8505048751831055,
"c": 5.853264808654785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | EuMg | hard_negative | false | null | 0 | 0.023096 | -0.041323 | true | [
"metallic"
] | null |
mp-1185890 | [
"Mg",
"Ir"
] | [
12,
12,
77,
77
] | 4 | 2 | [
[
0.5,
0.75,
0.765749990940094
],
[
0.5,
0.25,
0.2342499941587448
],
[
0,
0.25,
0.7322819828987122
],
[
0,
0.75,
0.26771798729896545
]
] | {
"a": 3.120436906814575,
"b": 4.414034843444824,
"c": 4.414186000823975,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgIr | hard_negative | false | null | 0 | 0.098549 | -0.262573 | true | [
"metallic"
] | null |
mp-1185891 | [
"Mg",
"In"
] | [
12,
12,
49,
49
] | 4 | 2 | [
[
0.5,
0.75,
0.8106228113174438
],
[
0.5,
0.25,
0.18937715888023376
],
[
0,
0.75,
0.30847233533859253
],
[
0,
0.25,
0.6915276646614075
]
] | {
"a": 3.2241101264953613,
"b": 5.27903413772583,
"c": 5.384645462036133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgIn | hard_negative | false | null | 0 | 0.0346 | -0.041413 | true | [
"metallic"
] | null |
mp-1185893 | [
"Mg",
"Mn"
] | [
12,
12,
25,
25
] | 4 | 2 | [
[
0,
0.25,
0.8014870285987854
],
[
0,
0.75,
0.198513001203537
],
[
0.5,
0.75,
0.6849449872970581
],
[
0.5,
0.25,
0.3150550127029419
]
] | {
"a": 3.0019030570983887,
"b": 4.690851211547852,
"c": 4.879202842712402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgMn | hard_negative | false | null | 0 | 0.322398 | 0.322398 | true | [
"metallic"
] | null |
mp-1185908 | [
"Mg",
"Ni"
] | [
12,
12,
28,
28
] | 4 | 2 | [
[
0,
0.2449290007352829,
0.25
],
[
0,
0.7550709843635559,
0.75
],
[
0.5,
0.2574630081653595,
0.75
],
[
0.5,
0.7425370216369629,
0.25
]
] | {
"a": 3.1007258892059326,
"b": 4.257784843444824,
"c": 4.272779941558838,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgNi | hard_negative | false | null | 0 | 0.048679 | -0.133079 | true | [
"metallic"
] | null |
mp-1185911 | [
"Mg",
"Os"
] | [
12,
12,
76,
76
] | 4 | 2 | [
[
0,
0.25,
0.3511979877948761
],
[
0,
0.75,
0.6488019824028015
],
[
0.5,
0.75,
0.12148000299930573
],
[
0.5,
0.25,
0.8785200119018555
]
] | {
"a": 2.8173348903656006,
"b": 4.514586925506592,
"c": 5.031057834625244,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgOs | hard_negative | false | null | 0 | 0.279172 | 0.17514 | true | [
"metallic"
] | null |
mp-1185937 | [
"Mg",
"Pb"
] | [
12,
12,
82,
82
] | 4 | 2 | [
[
0.5,
0.7858311533927917,
0.25
],
[
0.5,
0.21416884660720825,
0.75
],
[
0,
0.2798727750778198,
0.25
],
[
0,
0.7201272249221802,
0.75
]
] | {
"a": 3.541452407836914,
"b": 5.330060005187988,
"c": 5.446534633636475,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgPb | hard_negative | false | null | 0 | 0.008665 | -0.018615 | true | [
"metallic"
] | null |
mp-1185947 | [
"Mg",
"Sc"
] | [
12,
12,
21,
21
] | 4 | 2 | [
[
0.5,
0.75,
0.8054119944572449
],
[
0.5,
0.25,
0.19458800554275513
],
[
0,
0.75,
0.30404698848724365
],
[
0,
0.25,
0.6959530115127563
]
] | {
"a": 3.3627989292144775,
"b": 5.1986799240112305,
"c": 5.34891414642334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgSc | hard_negative | false | null | 0 | 0.018447 | -0.007937 | true | [
"metallic"
] | null |
mp-1186807 | [
"Mg",
"Pu"
] | [
94,
94,
12,
12
] | 4 | 2 | [
[
0.5,
0.75,
0.3599480092525482
],
[
0.5,
0.25,
0.6400520205497742
],
[
0,
0.25,
0.1396850049495697
],
[
0,
0.75,
0.8603150248527527
]
] | {
"a": 3.0525360107421875,
"b": 5.407841205596924,
"c": 6.138944149017334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | PuMg | hard_negative | false | null | 0 | 0.12592 | 0.12592 | true | [
"metallic"
] | null |
mp-1188480 | [
"Si",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
0,
0,
0.8472790122032166
],
[
0.5,
0,
0.15272100269794464
],
[
0,
0,
0.15272100269794464
],
[
0.5,
0,
0.8472790122032166
],
[
0.25,
0.2881479859352112,
0
],
[
0.75,
0.7118520140647888,
0
],
[
0.25,
0.6344590187... | {
"a": 4.500347137451172,
"b": 6.513649940490723,
"c": 12.747602462768555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | Mn5Si3 | hard_negative | false | null | 0 | 0.527016 | 0.064808 | true | [
"metallic"
] | null |
mp-1194572 | [
"B",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 42 | 2 | [
[
0,
0.5713149905204773,
0.34652000665664673
],
[
0,
0.4286850094795227,
0.6534799933433533
],
[
0,
0.5713149905204773,
0.15347999334335327
],
[
0,
0.4286850094795227,
0.8465200066566467
],
[
0.5,
0.9509180188179016,
0.316646009683609
],
... | {
"a": 2.924060106277466,
"b": 5.464789867401123,
"c": 19.052141189575195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | Co5B16 | hard_negative | false | null | 0 | 0.029817 | -0.111862 | true | [
"metallic"
] | null |
mp-1200152 | [
"As",
"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,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 54 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
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0.25
],
[
0,
0.8802090287208557,
0.75
],
[
0,
0.3802720010280609,
0.25
],
[
0,
0.6197280287742615,
0.7... | {
"a": 3.5399129390716553,
"b": 14.31065845489502,
"c": 18.618886947631836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | Nb2As | hard_negative | false | null | 0 | 0 | -0.523466 | true | [
"metallic"
] | null |
mp-1205301 | [
"H",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
1,
1,
1,
1
] | 16 | 2 | [
[
0,
0.6647866368293762,
0.4092257022857666
],
[
0,
0.33521339297294617,
0.5907742977142334
],
[
0,
0.6647866368293762,
0.0907742902636528
],
[
0,
0.33521339297294617,
0.9092257022857666
],
[
0,
0.3267715275287628,
0.25
],
[
0,
... | {
"a": 3.6826114654541016,
"b": 6.34993314743042,
"c": 17.53437042236328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | Y3H | hard_negative | false | null | 0 | 0.018254 | -0.281608 | true | [
"metallic"
] | null |
mp-1221736 | [
"Mn",
"Bi"
] | [
25,
25,
25,
25,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.75,
0.11939399689435959
],
[
0.5,
0.25,
0.8806059956550598
],
[
0.5,
0.75,
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],
[
0.5,
0.25,
0.23257200419902802
],
[
0,
0.75,
0.34450700879096985
],
... | {
"a": 4.220160007476807,
"b": 5.585227966308594,
"c": 7.7231011390686035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MnBi | hard_negative | false | null | 0 | 0.218757 | 0.218757 | true | [
"metallic"
] | null |
mp-1246268 | [
"Na",
"I"
] | [
11,
11,
53,
53
] | 4 | 2 | [
[
0.5,
0.25,
0.2750310003757477
],
[
0.5,
0.75,
0.7249690294265747
],
[
0,
0.25,
0.7424269914627075
],
[
0,
0.75,
0.2575730085372925
]
] | {
"a": 4.2697014808654785,
"b": 4.622209072113037,
"c": 7.798384189605713,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | NaI | general_inorganic | false | null | 2.7455 | 0.11824 | -1.331802 | false | [
"halide"
] | null |
mp-12595 | [
"Mo",
"Rh"
] | [
42,
42,
45,
45
] | 4 | 2 | [
[
0,
0.75,
0.1708739697933197
],
[
0,
0.25,
0.8291260004043579
],
[
0.5,
0.75,
0.6733841896057129
],
[
0.5,
0.25,
0.3266158401966095
]
] | {
"a": 2.7349140644073486,
"b": 4.415791034698486,
"c": 4.813162803649902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MoRh | hard_negative | false | null | 0 | 0 | -0.193937 | true | [
"metallic"
] | null |
mp-1404 | [
"Cd",
"Au"
] | [
48,
48,
79,
79
] | 4 | 2 | [
[
0,
0.75,
0.31273096799850464
],
[
0,
0.25,
0.6872690320014954
],
[
0.5,
0.75,
0.8177088499069214
],
[
0.5,
0.25,
0.18229113519191742
]
] | {
"a": 3.0346083641052246,
"b": 4.776798725128174,
"c": 5.212545394897461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | CdAu | hard_negative | false | null | 0 | 0.007816 | -0.203186 | true | [
"metallic"
] | null |
mp-16960 | [
"Al",
"Pt"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0,
0.2075924128293991,
0.75
],
[
0,
0.7924075722694397,
0.25
],
[
0,
0.6907934546470642,
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],
[
0,
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0.40885451436042786
],
[
0,
0.6907934546470642,
0.9088544845581055
],
[
0,
0.3092065155506... | {
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"beta": 90,
"gamma": 90
} | 51 | AlPt2 | hard_negative | false | null | 0 | 0 | -0.923852 | true | [
"metallic"
] | null |
mp-2223 | [
"Ga",
"Pt"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.7898178696632385,
0.25
],
[
0,
0.21018211543560028,
0.75
],
[
0,
0.3146694302558899,
0.0932411178946495
],
[
0,
0.6853305697441101,
0.9067589044570923
],
[
0,
0.314669430255... | {
"a": 3.922654151916504,
"b": 5.520796298980713,
"c": 16.57074737548828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | GaPt2 | hard_negative | false | null | 0 | 0 | -0.533046 | true | [
"metallic"
] | null |
mp-2275442 | [
"Se",
"Ag"
] | [
47,
47,
47,
47,
34,
34
] | 6 | 2 | [
[
0.5,
0.75,
0.897104024887085
],
[
0,
0.25,
0.3880079984664917
],
[
0.5,
0.25,
0.10289599746465683
],
[
0,
0.75,
0.6119920015335083
],
[
0.5,
0.25,
0.7055490016937256
],
[
0.5,
0.75,
0.2944509983062744
]
] | {
"a": 3.968817949295044,
"b": 4.582241058349609,
"c": 7.348443031311035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | Ag2Se | hard_negative | false | null | 0 | 0.125733 | -0.007605 | true | [
"metallic"
] | null |
mp-2285488 | [
"O",
"W"
] | [
74,
74,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0.06365825980901718,
0.75
],
[
0,
0.9363417625427246,
0.25
],
[
0.5,
0.9898510575294495,
0.25
],
[
0.5,
0.010148939676582813,
0.75
],
[
0,
0.5127495527267456,
0.75
],
[
0,
0.4872504472732544,
0.25
],
[
0,
0,... | {
"a": 3.781266927719116,
"b": 3.924833059310913,
"c": 7.534284591674805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | WO3 | general_inorganic | false | null | 1.2139 | 0.009204 | -2.181657 | false | [
"oxide"
] | null |
mp-2922796 | [
"H",
"W"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
74,
74
] | 12 | 2 | [
[
0,
0.28817740082740784,
0.6058754920959473
],
[
0,
0.7118225693702698,
0.39412450790405273
],
[
0,
0.28817740082740784,
0.8941245079040527
],
[
0,
0.7118225693702698,
0.10587547719478607
],
[
0.5,
0.806307315826416,
0.575020432472229
],... | {
"a": 2.8469021320343018,
"b": 4.951600074768066,
"c": 5.985965251922607,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | H5W | hard_negative | false | null | 0 | 0.312262 | 0.312262 | true | [
"metallic"
] | null |
mp-30463 | [
"Pd",
"Bi"
] | [
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0.151070237159729,
0.5,
0.25
],
[
0.848929762840271,
0.5,
0.75
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0.6628147959709167,
0.25052332878112793,
0.25
],
[
0.6628147959709167,
0.7494766712188721,
0.25
],
[
0.33718520402... | {
"a": 5.047732353210449,
"b": 5.803591251373291,
"c": 9.46706485748291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | BiPd3 | hard_negative | false | null | 0 | 0 | -0.233393 | true | [
"metallic"
] | null |
mp-30744 | [
"W",
"Ir"
] | [
77,
77,
74,
74
] | 4 | 2 | [
[
0.5,
0.25,
0.32243260741233826
],
[
0.5,
0.75,
0.6775673627853394
],
[
0,
0.25,
0.8273777365684509
],
[
0,
0.75,
0.17262224853038788
]
] | {
"a": 2.772961378097534,
"b": 4.469467639923096,
"c": 4.825122356414795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | IrW | hard_negative | false | null | 0 | 0 | -0.295725 | true | [
"metallic"
] | null |
mp-505064 | [
"P",
"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,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 54 | 2 | [
[
0,
0.34354981780052185,
0.06186525896191597
],
[
0,
0.6564502120018005,
0.9381347298622131
],
[
0,
0.34354981780052185,
0.43813472986221313
],
[
0,
0.6564502120018005,
0.5618652701377869
],
[
0,
0.5693671703338623,
0.12060274928808212
]... | {
"a": 3.462540864944458,
"b": 13.923687934875488,
"c": 18.089195251464844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | Nb2P | hard_negative | false | null | 0 | 0 | -0.819115 | true | [
"metallic"
] | null |
mp-571387 | [
"Mg",
"Cl"
] | [
12,
12,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.25,
0.2729730010032654
],
[
0.5,
0.25,
0.8284019827842712
],
[
0,
0.75,
0.7270269989967346
],
[
0.5,
0.75,
0.17159800231456757
]
] | {
"a": 3.6694369316101074,
"b": 6.320724964141846,
"c": 6.509921073913574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgCl2 | general_inorganic | false | null | 4.469 | 0.141836 | -2.113614 | false | [
"halide"
] | null |
mp-571499 | [
"Ta",
"Ir"
] | [
73,
73,
73,
73,
73,
73,
77,
77,
77,
77,
77,
77
] | 12 | 2 | [
[
0,
0.9465363621711731,
0.75
],
[
0,
0.3249413073062897,
0.9143869280815125
],
[
0,
0.6750586628913879,
0.41438692808151245
],
[
0,
0.6750586628913879,
0.08561307936906815
],
[
0,
0.05346363037824631,
0.25
],
[
0,
0.32494130730... | {
"a": 2.8618507385253906,
"b": 4.832372188568115,
"c": 13.80566120147705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | TaIr | hard_negative | false | null | 0 | 0 | -0.647193 | true | [
"metallic"
] | null |
mp-600007 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.20468465983867645,
0.36644619703292847,
0.09072908759117126
],
[
0.7953153252601624,
0.6335538029670715,
0.5907291173934937
],
[
0.20468465983867645,
0.6335538029670715,
0.9092708826065063
],
[
0.7953153252601624,
0.36644619703292847,
0.409270912408828... | {
"a": 7.544592380523682,
"b": 9.440509796142578,
"c": 9.77799129486084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | SiO2 | general_inorganic | false | null | 5.6804 | 0.020936 | -3.251895 | false | [
"oxide",
"silicate"
] | null |
mp-600038 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.5006836652755737,
0,
0.11519350111484528
],
[
0.49931633472442627,
0,
0.6151934862136841
],
[
0.49931633472442627,
0,
0.8848065137863159
],
[
0.5006836652755737,
0,
0.3848065137863159
],
[
0.26221558451652527,
0.26965510845184326,
0.25
... | {
"a": 6.418998718261719,
"b": 6.91058349609375,
"c": 13.819345474243164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | SiO2 | general_inorganic | false | null | 5.8013 | 0.036609 | -3.236223 | false | [
"oxide",
"silicate"
] | null |
mp-600061 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
0.20256586372852325,
0.28927499055862427,
0.05464673042297363
],
[
0.7974341511726379,
0.7107250094413757,
0.5546467304229736
],
[
0.20256586372852325,
0.7107250094413757,
0.9453532695770264
],
[
0.7974341511726379,
0.28927499055862427,
0.445353269577026... | {
"a": 7.602879524230957,
"b": 9.063088417053223,
"c": 19.816951751708984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | SiO2 | general_inorganic | false | null | 5.7108 | 0.021515 | -3.251316 | false | [
"oxide",
"silicate"
] | null |
mp-603347 | [
"Ti",
"Ni"
] | [
22,
22,
28,
28
] | 4 | 2 | [
[
0.5,
0.25,
0.7255919575691223
],
[
0.5,
0.75,
0.2744080722332001
],
[
0,
0.25,
0.1790255904197693
],
[
0,
0.75,
0.8209744095802307
]
] | {
"a": 2.8562042713165283,
"b": 4.086042404174805,
"c": 4.586757659912109,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | TiNi | hard_negative | false | null | 0 | 0.017404 | -0.378451 | true | [
"metallic"
] | null |
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