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-553881 | [
"O",
"Si"
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.30173200368881226,
0.862205982208252,
0.8792930245399475
],
[
0.016978999599814415,
0.4525569975376129,
0.004329000134021044
],
[
0.016978999599814415,
0.5474429726600647,
0.5043290257453918
],
[
0.30173200368881226,
0.13779400289058685,
0.379292994737... | {
"a": 4.303705215454102,
"b": 4.2517991065979,
"c": 8.261823654174805,
"alpha": 90,
"beta": 120.45668029785156,
"gamma": 90
} | 7 | SiO2 | general_inorganic | false | null | 3.602 | 0.365867 | -2.906964 | false | [
"oxide",
"silicate"
] | null |
mp-570534 | [
"Br",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 52 | 2 | [
[
0.8396210074424744,
0.5225080251693726,
0.4291349947452545
],
[
0.3406809866428375,
0.9597089886665344,
0.43082401156425476
],
[
0.6947010159492493,
0.029399000108242035,
0.8062649965286255
],
[
0.8396210074424744,
0.47749200463294983,
0.9291350245475769... | {
"a": 7.654835224151611,
"b": 7.156061172485352,
"c": 29.37923812866211,
"alpha": 90,
"beta": 90.41585540771484,
"gamma": 90
} | 7 | Nd4Br9 | hard_negative | false | null | 0 | 0.151425 | -1.981391 | true | [
"halide",
"metallic"
] | null |
mp-571547 | [
"Te",
"Au"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
79,
79,
79,
79
] | 12 | 2 | [
[
0.05801500007510185,
0.5565800070762634,
0.6361740231513977
],
[
0.9356529712677002,
0.9859099984169006,
0.8623009920120239
],
[
0.9356529712677002,
0.014089999720454216,
0.3623009920120239
],
[
0.43602699041366577,
0.5645269751548767,
0.6124079823493958... | {
"a": 8.965974807739258,
"b": 4.431841850280762,
"c": 10.297140121459961,
"alpha": 90,
"beta": 124.96805572509766,
"gamma": 90
} | 7 | Te2Au | hard_negative | false | null | 0 | 0.00972 | -0.081184 | true | [
"metallic"
] | null |
mp-673245 | [
"Cu",
"I"
] | [
29,
29,
29,
29,
53,
53,
53,
53
] | 8 | 2 | [
[
0.8395599722862244,
0.6229730248451233,
0.27628400921821594
],
[
0.8395599722862244,
0.3770270049571991,
0.7762839794158936
],
[
0.7716230154037476,
0.12966999411582947,
0.2606259882450104
],
[
0.7716230154037476,
0.8703299760818481,
0.7606260180473328
... | {
"a": 4.285971164703369,
"b": 8.577543258666992,
"c": 7.42916202545166,
"alpha": 90,
"beta": 125.269287109375,
"gamma": 90
} | 7 | CuI | general_inorganic | false | null | 1.1312 | 0.008756 | -0.334662 | false | [
"halide"
] | null |
mp-684707 | [
"S",
"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,
26,
26,
26,
26,
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,
... | 76 | 2 | [
[
0.9932330250740051,
0.7353579998016357,
0.004707000218331814
],
[
0.9878209829330444,
0.7193089723587036,
0.5710409879684448
],
[
0.9934870004653931,
0.7375370264053345,
0.14730800688266754
],
[
0.49161800742149353,
0.24206000566482544,
0.999063014984130... | {
"a": 5.4006757736206055,
"b": 5.403807163238525,
"c": 37.808937072753906,
"alpha": 90,
"beta": 92.41511535644531,
"gamma": 90
} | 7 | Fe7S12 | general_inorganic | false | null | 0.1398 | 0.238451 | -0.590071 | false | [
"sulfide"
] | null |
mp-684798 | [
"Ag",
"Te"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
52,
52,
52,
52
] | 12 | 2 | [
[
0.3318209946155548,
0.6247079968452454,
0.6672080159187317
],
[
0.3318209946155548,
0.37529200315475464,
0.1672080010175705
],
[
0.7528799772262573,
0.6269440054893494,
0.24402999877929688
],
[
0.2526409924030304,
0.1247130036354065,
0.7493389844894409
... | {
"a": 4.782291889190674,
"b": 9.631441116333008,
"c": 8.318548202514648,
"alpha": 90,
"beta": 124.62623596191406,
"gamma": 90
} | 7 | Ag2Te | hard_negative | false | null | 0 | 0.036064 | -0.059126 | true | [
"metallic"
] | null |
mp-759972 | [
"F",
"V"
] | [
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
0.9862930178642273,
0.34615999460220337,
0.7463880181312561
],
[
0.9862930178642273,
0.6538400053977966,
0.2463880032300949
],
[
0.17058899998664856,
0.6610230207443237,
0.1332319974899292
],
[
0.7497180104255676,
0.8457289934158325,
0.6411139965057373
... | {
"a": 4.980193138122559,
"b": 3.091209888458252,
"c": 10.469491004943848,
"alpha": 90,
"beta": 114.02193450927734,
"gamma": 90
} | 7 | VF4 | general_inorganic | false | null | 2.7867 | 0.044573 | -2.992889 | false | [
"halide"
] | null |
mp-768262 | [
"F",
"V"
] | [
23,
23,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 26 | 2 | [
[
0.010840999893844128,
0.941681981086731,
0.0016509999986737967
],
[
0.007019000127911568,
0.9659109711647034,
0.7073900103569031
],
[
0.017470000311732292,
0.502236008644104,
0.8619210124015808
],
[
0.010840999893844128,
0.05831800028681755,
0.5016509890... | {
"a": 3.9475948810577393,
"b": 5.879617214202881,
"c": 15.577618598937988,
"alpha": 90,
"beta": 90.58415985107422,
"gamma": 90
} | 7 | V3F10 | hard_negative | false | null | 0 | 0.107995 | -3.0532 | true | [
"halide",
"metallic"
] | null |
mp-1046 | [
"Nb",
"Sn"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
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
] | 48 | 2 | [
[
0.25,
0.75,
0.6230940818786621
],
[
0.75,
0.75,
0.3769059181213379
],
[
0,
0,
0.1269059032201767
],
[
0.5,
0,
0.3730940818786621
],
[
0.25,
0.25,
0.1230940967798233
],
[
0.75,
0.25,
0.8769059181213379
],
[
0,
0... | {
"a": 5.698479652404785,
"b": 9.930455207824707,
"c": 19.21320915222168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | NbSn2 | hard_negative | false | null | 0 | 0 | -0.117157 | true | [
"metallic"
] | null |
mp-1072429 | [
"Ga",
"Ru"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44,
44,
44,
44,
44,
44
] | 24 | 2 | [
[
0,
0.8308658599853516,
0
],
[
0,
0.16913412511348724,
0
],
[
0.25,
0.9191341400146484,
0.75
],
[
0.75,
0.08086586743593216,
0.75
],
[
0,
0.33086585998535156,
0.5
],
[
0,
0.6691341400146484,
0.5
],
[
0.25,
0.419... | {
"a": 4.7268805503845215,
"b": 8.189396858215332,
"c": 8.689552307128906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | Ga2Ru | general_inorganic | false | null | 0.1293 | 0 | -0.443581 | false | null | null |
mp-1080032 | [
"N",
"Na"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
0,
0,
0.2548021674156189
],
[
0.5,
0,
0.2451978325843811
],
[
0.75,
0.25,
0.4951978325843811
],
[
0.75,
0.25,
0.004802166949957609
],
[
0,
0.5,
0.7548021674156189
],
[
0.5,
0.5,
0.7451978325843811
],
[
0.75,
0.... | {
"a": 7.507386207580566,
"b": 8.82890510559082,
"c": 9.902039527893066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | NaN | hard_negative | false | null | 0 | 0.149524 | 0.038216 | true | [
"metallic"
] | null |
mp-1080273 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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
] | 48 | 2 | [
[
0.75,
0.75,
0.9370689988136292
],
[
0.75,
0.75,
0.5629310011863708
],
[
0.5,
0,
0.8129310011863708
],
[
0,
0,
0.6870689988136292
],
[
0.75,
0.25,
0.43706899881362915
],
[
0.75,
0.25,
0.06293100118637085
],
[
0.5,
... | {
"a": 7.98475980758667,
"b": 16.002708435058594,
"c": 24.794918060302734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | CeSe2 | general_inorganic | false | null | 1.0082 | 0.541054 | -1.398074 | false | null | null |
mp-1080298 | [
"Se",
"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,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 96 | 2 | [
[
0.001139524974860251,
0.8125841617584229,
0.4322662651538849
],
[
0.4988604784011841,
0.8125841617584229,
0.06773374229669571
],
[
0.24886047840118408,
0.9374158382415771,
0.3177337348461151
],
[
0.2511395215988159,
0.9374158382415771,
0.1822662651538849... | {
"a": 8.224206924438477,
"b": 26.140300750732422,
"c": 33.8610725402832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | CeSe2 | general_inorganic | false | null | 0.7925 | 0.543995 | -1.395133 | false | null | null |
mp-10910 | [
"Al",
"Ru"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
44,
44,
44,
44,
44,
44,
44,
44
] | 24 | 2 | [
[
0.75,
0.07906103134155273,
0.75
],
[
0.25,
0.9209389686584473,
0.75
],
[
0,
0.6709389686584473,
0.5
],
[
0.5,
0.8290610313415527,
0.5
],
[
0.75,
0.5790610313415527,
0.25
],
[
0.25,
0.42093896865844727,
0.25
],
[
0,... | {
"a": 4.704949378967285,
"b": 7.979674816131592,
"c": 8.783050537109375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | Al2Ru | hard_negative | false | null | 0.0864 | 0 | -0.781101 | false | null | null |
mp-1105080 | [
"B",
"Pd"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 56 | 2 | [
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.7559289932250977,
0.4995... | {
"a": 5.803944110870361,
"b": 8.168248176574707,
"c": 17.201583862304688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | BPd6 | hard_negative | false | null | 0 | 0.005729 | -0.189516 | true | [
"metallic"
] | null |
mp-1105684 | [
"Te",
"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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 80 | 2 | [
[
0.75,
0.25,
0.3332923948764801
],
[
0.75,
0.25,
0.1667076051235199
],
[
0,
0.5,
0.9167076349258423
],
[
0,
0.5,
0.0832923874258995
],
[
0.25,
0.75,
0.9991361498832703
],
[
0.75,
0.75,
0.0008638399885967374
],
[
0.5... | {
"a": 8.779006958007812,
"b": 12.370351791381836,
"c": 26.241344451904297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | Tb2Te3 | general_inorganic | false | null | 0.5517 | 0 | -1.694717 | false | null | null |
mp-1105821 | [
"Se",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.25,
0.25,
0.33416980504989624
],
[
0.25,
0.25,
0.16583019495010376
],
[
0,
0,
0.9158301949501038
],
[
0,
0,
0.08416979759931564
],
[
0.25,
0.25,
0.9970508217811584
],
[
0.25,
0.75,
0.002949194982647896
],
[
0,
... | {
"a": 8.226210594177246,
"b": 11.529642105102539,
"c": 24.529293060302734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | Y2Se3 | general_inorganic | false | null | 1.3158 | 0 | -2.199146 | false | null | null |
mp-1181290 | [
"O",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
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
] | 48 | 2 | [
[
0.75,
0.5413240194320679,
0.25
],
[
0.75,
0.9586759805679321,
0.25
],
[
0.5,
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[
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[
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... | {
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"alpha": 90,
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} | 70 | GaO2 | hard_negative | false | null | 0 | 0.379325 | -1.511506 | true | [
"oxide",
"metallic"
] | null |
mp-1188133 | [
"Te",
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... | 80 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 70 | Tm2Te3 | general_inorganic | false | null | 0.5788 | 0 | -1.634462 | false | null | null |
mp-1188185 | [
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... | 80 | 2 | [
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[
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[
0... | {
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"alpha": 90,
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} | 70 | Yb2Se3 | hard_negative | false | null | 0 | 0 | -2.168759 | true | [
"metallic"
] | null |
mp-1188427 | [
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... | 80 | 2 | [
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[
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0... | {
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"alpha": 90,
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"gamma": 90
} | 70 | Dy2Te3 | general_inorganic | false | null | 0.5488 | 0 | -1.681129 | false | null | null |
mp-1189125 | [
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... | 80 | 2 | [
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[
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"alpha": 90,
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} | 70 | Lu2Se3 | general_inorganic | false | null | 1.3355 | 0 | -2.148499 | false | null | null |
mp-1189209 | [
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... | 80 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 70 | Ho2Te3 | general_inorganic | false | null | 0.5308 | 0 | -1.665649 | false | null | null |
mp-1189318 | [
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... | 80 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 70 | Tm2Se3 | general_inorganic | false | null | 1.3417 | 0 | -2.173005 | false | null | null |
mp-1189540 | [
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... | 80 | 2 | [
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[
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"alpha": 90,
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} | 70 | Eu2Se3 | hard_negative | false | null | 0 | 0.158326 | -1.727512 | true | [
"metallic"
] | null |
mp-1189748 | [
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... | 80 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 70 | Lu2Te3 | general_inorganic | false | null | 0.5878 | 0 | -1.594138 | false | null | null |
mp-1189791 | [
"Y",
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... | 80 | 2 | [
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[
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[
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[
0,
... | {
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"alpha": 90,
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} | 70 | Y2Te3 | general_inorganic | false | null | 0.5593 | 0 | -1.668901 | false | null | null |
mp-1198490 | [
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... | 128 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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} | 70 | UO3 | general_inorganic | false | null | 1.8783 | 0.082821 | -3.529359 | false | [
"oxide"
] | null |
mp-1205354 | [
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... | 80 | 2 | [
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[
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[
0,
... | {
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"alpha": 90,
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} | 70 | Sc2Se3 | general_inorganic | false | null | 0.6258 | 0 | -1.96322 | false | null | null |
mp-1212799 | [
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... | 72 | 2 | [
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[
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[
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[
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... | {
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"alpha": 90,
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} | 70 | Ga4O5 | general_inorganic | false | null | 0.3549 | 0.522836 | -1.578087 | false | [
"oxide"
] | null |
mp-12383 | [
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21,
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... | 80 | 2 | [
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[
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[
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[
0,
... | {
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"alpha": 90,
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} | 70 | Sc2Te3 | hard_negative | false | null | 0.0125 | 0.001214 | -1.479277 | false | null | null |
mp-14643 | [
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... | 80 | 2 | [
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[
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[
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[
0.5... | {
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"alpha": 90,
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"gamma": 90
} | 70 | Er2Te3 | hard_negative | false | null | 0.0521 | 0 | -1.644873 | false | null | null |
mp-20296 | [
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27
] | 48 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 70 | In2Co | hard_negative | false | null | 0 | 0.090736 | 0.076217 | true | [
"metallic"
] | null |
mp-2038281 | [
"Mg",
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50,
50,
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} | 70 | MgSn2 | hard_negative | false | null | 0 | 0.162249 | 0.033384 | true | [
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] | null |
mp-20887 | [
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} | 70 | VSn2 | hard_negative | false | null | 0 | 0.026624 | -0.018104 | true | [
"metallic"
] | null |
mp-209 | [
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... | 80 | 2 | [
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"alpha": 90,
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} | 70 | Er2Se3 | general_inorganic | false | null | 0.7923 | 0 | -2.173853 | false | null | null |
mp-2131 | [
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} | 70 | SrN6 | general_inorganic | false | null | 3.6681 | 0.009174 | -0.25793 | false | null | null |
mp-22812 | [
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} | 70 | In2Ir | hard_negative | false | null | 0 | 0 | -0.260605 | true | [
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] | null |
mp-2481 | [
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} | 70 | Mg2Cu | hard_negative | false | null | 0 | 0 | -0.087481 | true | [
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] | null |
mp-2582 | [
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} | 70 | TiSi2 | hard_negative | false | null | 0 | 0.027359 | -0.510677 | true | [
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mp-28930 | [
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} | 70 | KC8 | hard_negative | false | null | 0 | 0 | -0.04623 | true | [
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mp-3216731 | [
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} | 70 | YbS2 | hard_negative | false | null | 0 | 0.266585 | -1.676493 | true | [
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] | null |
mp-401 | [
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... | 80 | 2 | [
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} | 70 | Sc2S3 | general_inorganic | false | null | 1.035 | 0 | -2.171634 | false | [
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mp-555411 | [
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} | 70 | SiO2 | general_inorganic | false | null | 1.6065 | 0.557148 | -2.715683 | false | [
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] | null |
mp-555483 | [
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[
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} | 70 | SiO2 | general_inorganic | false | null | 4.7217 | 0.013547 | -3.259284 | false | [
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mp-567889 | [
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} | 70 | TiGe2 | hard_negative | false | null | 0 | 0.046054 | -0.392878 | true | [
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] | null |
mp-567982 | [
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} | 70 | TaSn2 | hard_negative | false | null | 0 | 0.046035 | 0.012022 | true | [
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] | null |
mp-568208 | [
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... | 64 | 2 | [
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[
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} | 70 | IrCl3 | general_inorganic | false | null | 1.9582 | 0 | -0.624767 | false | [
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mp-568643 | [
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} | 70 | RbC8 | hard_negative | false | null | 0 | 0 | -0.032284 | true | [
"metallic"
] | null |
mp-569424 | [
"B",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 48 | 2 | [
[
0.75,
0.25,
0.3328714668750763
],
[
0.5,
0.5,
0.4171285331249237
],
[
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0.25
],
[
0.5,
0.5,
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[
0,
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0.5
],
[
0.75,
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0.25
],
[
0.75,
... | {
"a": 4.189153671264648,
"b": 7.297426223754883,
"c": 14.506362915039062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | Cr2B | hard_negative | false | null | 0 | 0.06765 | -0.206193 | true | [
"metallic"
] | null |
mp-569857 | [
"P",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
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19,
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19,
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19,
19,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 80 | 2 | [
[
0.25,
0.75,
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[
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0.75,
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],
[
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[
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[
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],
[
0.5,
0,
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],
[
0,
... | {
"a": 8.31741714477539,
"b": 14.774250030517578,
"c": 18.70979118347168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | K2P3 | general_inorganic | false | null | 1.0327 | 0 | -0.549983 | false | null | null |
mp-570875 | [
"Ga",
"Os"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
76,
76,
76,
76,
76,
76,
76,
76
] | 24 | 2 | [
[
0.25,
0.9182389974594116,
0.75
],
[
0.25,
0.5817610025405884,
0.75
],
[
0,
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0
],
[
0.5,
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0
],
[
0.25,
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0.25
],
[
0.25,
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0.25
],
[
0,
... | {
"a": 4.784517765045166,
"b": 8.345235824584961,
"c": 8.792353630065918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | Ga2Os | general_inorganic | false | null | 0.6655 | 0.073917 | -0.205449 | false | null | null |
mp-581527 | [
"Rh",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
... | 136 | 2 | [
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[
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[
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0
],
[
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0.6896269917488098,
0.69753098487854
],
[
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0.63... | {
"a": 6.931868076324463,
"b": 17.749614715576172,
"c": 32.13731002807617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | Bi14Rh3 | hard_negative | false | null | 0 | 0.020859 | -0.097106 | true | [
"metallic"
] | null |
mp-609 | [
"Cr",
"Sn"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
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50,
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50,
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 48 | 2 | [
[
0,
0,
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],
[
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0,
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],
[
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],
[
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0.25,
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[
0,
0.5,
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],
[
0.5,
0.5,
0.6266559958457947
],
[
0.75,
0.... | {
"a": 5.421051979064941,
"b": 9.350075721740723,
"c": 18.455501556396484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | CrSn2 | hard_negative | false | null | 0 | 0.149531 | 0.149531 | true | [
"metallic"
] | null |
mp-635966 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
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
] | 48 | 2 | [
[
0.875,
0.875,
0.125
],
[
0.625,
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0.375
],
[
0.375,
0.125,
0.375
],
[
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0.625,
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],
[
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0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.125,
0... | {
"a": 8.708967208862305,
"b": 8.92818832397461,
"c": 9.431879997253418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | MoO2 | general_inorganic | false | null | 1.4272 | 0.229527 | -1.792028 | false | [
"oxide"
] | null |
mp-676 | [
"N",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
7,
7,
7,
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7,
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7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 56 | 2 | [
[
0,
0,
0
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[
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0.75
],
[
0,
0.5,
0.5
],
[
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],
[
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0,
0.5
],
[
0.75,
0.75,
0.25
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[
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0.5,
0
],
[
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0.75
],
[
0.9014483094215393,
0.8184... | {
"a": 5.930967330932617,
"b": 11.077628135681152,
"c": 11.276079177856445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | CaN6 | general_inorganic | false | null | 3.4205 | 0.040613 | -0.233358 | false | null | null |
mp-755328 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 24 | 2 | [
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
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0.25
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[
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0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.5807549357414246,
... | {
"a": 5.704894542694092,
"b": 9.661811828613281,
"c": 9.942219734191895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | ZrSn2 | hard_negative | false | null | 0 | 0 | -0.437561 | true | [
"metallic"
] | null |
mp-9824 | [
"Se",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.75,
0.75,
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],
[
0.25,
0.75,
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],
[
0,
0,
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],
[
0.5,
0,
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],
[
0.75,
0.25,
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],
[
0.75,
0.25,
0.8340626358985901
],
[
0,
... | {
"a": 8.168871879577637,
"b": 11.44913387298584,
"c": 24.345256805419922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 70 | Ho2Se3 | general_inorganic | false | null | 1.315 | 0 | -2.18493 | false | null | null |
mp-1010 | [
"B",
"Mn"
] | [
25,
25,
5,
5,
5,
5,
5,
5,
5,
5
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.20319782197475433,
0.340547651052475
],
[
0,
0.7968021631240845,
0.340547651052475
],
[
0,
0.7968021631240845,
0.6594523787498474
],
[
0,
0.20319782197475433,
0.6594523787498474
],
... | {
"a": 2.9481000900268555,
"b": 4.618859767913818,
"c": 5.340945720672607,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | MnB4 | hard_negative | false | null | 0 | 0.012703 | -0.242175 | true | [
"metallic"
] | null |
mp-10118 | [
"B",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
5,
5,
5,
5,
5,
5,
5,
5
] | 14 | 2 | [
[
0.5,
0,
0.18733389675617218
],
[
0,
0.5,
0.312666118144989
],
[
0,
0,
0
],
[
0,
0.5,
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],
[
0.5,
0,
0.812666118144989
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.4333488941192627
],
[
0.5,
0... | {
"a": 2.944160223007202,
"b": 3.0067241191864014,
"c": 12.88332462310791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Mn3B4 | hard_negative | false | null | 0 | 0.018044 | -0.445066 | true | [
"metallic"
] | null |
mp-10142 | [
"B",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
5,
5,
5,
5,
5,
5,
5,
5
] | 14 | 2 | [
[
0.5,
0,
0.18487997353076935
],
[
0,
0.5,
0.31512001156806946
],
[
0,
0,
0
],
[
0,
0.5,
0.6848799586296082
],
[
0.5,
0,
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],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.435617595911026
],
[
0.5,
... | {
"a": 3.1352322101593018,
"b": 3.292625665664673,
"c": 14.023968696594238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Ta3B4 | hard_negative | false | null | 0 | 0 | -0.804193 | true | [
"metallic"
] | null |
mp-1017983 | [
"Ti",
"Mo"
] | [
22,
22,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0.7565909028053284
],
[
0.5,
0.5,
0.7434090971946716
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.256590873003006
],
[
0,
0,
0.24340912699699402
],
[
0,
0.5,
0.5
]... | {
"a": 3.165210008621216,
"b": 4.421035289764404,
"c": 8.950151443481445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | TiMo3 | hard_negative | false | null | 0 | 0 | -0.134486 | true | [
"metallic"
] | null |
mp-1018129 | [
"W",
"Pt"
] | [
78,
78,
78,
78,
74,
74
] | 6 | 2 | [
[
0.5,
0.5,
0.1632246971130371
],
[
0,
0,
0.3367753028869629
],
[
0,
0,
0.6632246971130371
],
[
0.5,
0.5,
0.8367753028869629
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.7727324962615967,
"b": 3.9644060134887695,
"c": 8.306525230407715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Pt2W | hard_negative | false | null | 0 | 0 | -0.349504 | true | [
"metallic"
] | null |
mp-1018151 | [
"Nb",
"Pd"
] | [
41,
41,
46,
46,
46,
46
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16657626628875732
],
[
0,
0,
0.3334237337112427
],
[
0,
0,
0.6665762662887573
],
[
0.5,
0.5,
0.8334237337112427
]
] | {
"a": 2.835228443145752,
"b": 3.944580316543579,
"c": 8.44093132019043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | NbPd2 | hard_negative | false | null | 0 | 0 | -0.41857 | true | [
"metallic"
] | null |
mp-1019239 | [
"N",
"Pd"
] | [
46,
46,
7,
7,
7,
7
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.6132829785346985,
0
],
[
0,
0.3867169916629791,
0
],
[
0.5,
0.11328300088644028,
0.5
],
[
0.5,
0.8867170214653015,
0.5
]
] | {
"a": 2.9659759998321533,
"b": 5.029036045074463,
"c": 7.481726169586182,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | PdN2 | hard_negative | false | null | 0 | 0.096077 | 0.096077 | true | [
"metallic"
] | null |
mp-1025100 | [
"Ge",
"La"
] | [
57,
57,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.6973424553871155,
0.8267244696617126
],
[
0.5,
0.30265751481056213,
0.17327554523944855
],
[
0.5,
0.30265751481056213,
0.8267244696617126
],
[
0.5,
0.6973424553871155,
0.1732755452394... | {
"a": 3.990290403366089,
"b": 6.335497856140137,
"c": 10.035849571228027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | LaGe5 | hard_negative | false | null | 0 | 0.112327 | -0.2704 | true | [
"metallic"
] | null |
mp-1025170 | [
"B",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
5,
5,
5,
5,
5,
5,
5,
5
] | 14 | 2 | [
[
0.5,
0,
0.18540214002132416
],
[
0,
0.5,
0.31459787487983704
],
[
0,
0,
0
],
[
0,
0.5,
0.6854021549224854
],
[
0.5,
0,
0.8145978450775146
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.36821651458740234
],
[
0,
... | {
"a": 3.0352914333343506,
"b": 3.2598235607147217,
"c": 13.725296020507812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Ti3B4 | hard_negative | false | null | 0 | 0 | -0.97718 | true | [
"metallic"
] | null |
mp-10255 | [
"B",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
5,
5,
5,
5,
5,
5,
5,
5
] | 14 | 2 | [
[
0.5,
0,
0.1847636103630066
],
[
0,
0.5,
0.3152363896369934
],
[
0,
0,
0
],
[
0,
0.5,
0.6847636103630066
],
[
0.5,
0,
0.8152363896369934
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.4355742037296295
],
[
0.5,
... | {
"a": 3.155245780944824,
"b": 3.3167715072631836,
"c": 14.15514850616455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Nb3B4 | hard_negative | false | null | 0 | 0 | -0.789741 | true | [
"metallic"
] | null |
mp-1057787 | [
"P",
"K"
] | [
19,
19,
15,
15
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.671403884887695,
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"c": 6.7085418701171875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | KP | hard_negative | false | null | 0 | 1.009231 | 0.472643 | true | [
"metallic"
] | null |
mp-1058499 | [
"P",
"Rb"
] | [
37,
37,
15,
15
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0,
0.5
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[
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0
]
] | {
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"c": 7.05455207824707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | RbP | hard_negative | false | null | 0 | 0.988153 | 0.628756 | true | [
"metallic"
] | null |
mp-1061861 | [
"Ti",
"Pd"
] | [
22,
22,
46,
46,
46,
46
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0,
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0.5,
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] | {
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"c": 8.651122093200684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | TiPd2 | hard_negative | false | null | 0 | 0 | -0.649362 | true | [
"metallic"
] | null |
mp-1071473 | [
"Ge",
"Tb"
] | [
65,
65,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
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0
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[
0.5,
0.5,
0.5
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[
0.5,
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0.5,
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[
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"alpha": 90,
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"gamma": 90
} | 71 | TbGe5 | hard_negative | false | null | 0 | 0.097774 | -0.256401 | true | [
"metallic"
] | null |
mp-1071531 | [
"N",
"Re"
] | [
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
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[
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[
0.5,
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[
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[
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[
0.5,
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0.70... | {
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"c": 13.01704216003418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | ReN2 | hard_negative | false | null | 0 | 0.11975 | 0.080206 | true | [
"metallic"
] | null |
mp-1072085 | [
"Si",
"Ce"
] | [
58,
58,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
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0
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[
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[
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[
0.5,
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0.171115994453430... | {
"a": 3.772860050201416,
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"c": 9.277153968811035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | CeSi5 | hard_negative | false | null | 0 | 0.058227 | -0.280678 | true | [
"metallic"
] | null |
mp-1072419 | [
"Ge",
"Sm"
] | [
62,
62,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
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0
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[
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[
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[
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[
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0.830093502998352... | {
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"c": 9.940695762634277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | SmGe5 | hard_negative | false | null | 0 | 0.085616 | -0.244931 | true | [
"metallic"
] | null |
mp-1072492 | [
"C",
"Ca"
] | [
20,
20,
20,
20,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
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[
0.5,
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[
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[
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"alpha": 90,
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"gamma": 90
} | 71 | CaC2 | hard_negative | false | null | 0 | 0.217728 | 0.079698 | true | [
"metallic"
] | null |
mp-1077156 | [
"Ge",
"Nd"
] | [
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60,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
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[
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[
0.5,
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0.829234004020... | {
"a": 4.037049770355225,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | NdGe5 | hard_negative | false | null | 0 | 0.07822 | -0.287323 | true | [
"metallic"
] | null |
mp-1077779 | [
"Se",
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] | [
68,
68,
68,
68,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
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[
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[
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"a": 3.969223737716675,
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"c": 13.422226905822754,
"alpha": 90,
"beta": 90,
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} | 71 | ErSe2 | hard_negative | false | null | 0 | 0.0638 | -1.747744 | true | [
"metallic"
] | null |
mp-1080629 | [
"Se",
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34,
34,
34,
34,
34,
34,
34,
... | 108 | 2 | [
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"alpha": 90,
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} | 71 | CeSe2 | general_inorganic | false | null | 0.9907 | 0.546666 | -1.392462 | false | null | null |
mp-1080789 | [
"Sb",
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51,
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51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
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[
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0.2992... | {
"a": 4.552772045135498,
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"c": 22.681804656982422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Sb2Te3 | hard_negative | false | null | 0 | 0.12812 | -0.25508 | true | [
"metallic"
] | null |
mp-1094288 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
12,
12
] | 6 | 2 | [
[
0,
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Sr2Mg | hard_negative | false | null | 0 | 0.014138 | -0.030943 | true | [
"metallic"
] | null |
mp-1096922 | [
"N",
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... | 108 | 2 | [
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"alpha": 90,
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} | 71 | CrN2 | hard_negative | false | null | 0 | 0.378043 | -0.121415 | true | [
"metallic"
] | null |
mp-1096962 | [
"N",
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... | 192 | 2 | [
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | CrN2 | hard_negative | false | null | 0 | 0.377822 | -0.121636 | true | [
"metallic"
] | null |
mp-1101830 | [
"Ga",
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] | [
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31,
31,
31,
31,
31,
31,
31,
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31,
31,
31,
31,
31,
31,
31
] | 22 | 2 | [
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[
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[
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... | {
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"c": 24.926530838012695,
"alpha": 90,
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"gamma": 90
} | 71 | Yb3Ga8 | hard_negative | false | null | 0 | 0.039662 | -0.528159 | true | [
"metallic"
] | null |
mp-1102706 | [
"Ga",
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] | [
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31,
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31,
31,
31,
31,
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31,
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] | 22 | 2 | [
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... | {
"a": 4.414681911468506,
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"alpha": 90,
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} | 71 | Eu3Ga8 | hard_negative | false | null | 0 | 0.005399 | -0.571833 | true | [
"metallic"
] | null |
mp-11028 | [
"K",
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80,
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] | 28 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 71 | K3Hg11 | hard_negative | false | null | 0 | 0.008193 | -0.222351 | true | [
"metallic"
] | null |
mp-1103536 | [
"Zn",
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] | 28 | 2 | [
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[
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"alpha": 90,
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} | 71 | Y3Zn11 | hard_negative | false | null | 0 | 0 | -0.373112 | true | [
"metallic"
] | null |
mp-1103573 | [
"Zn",
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] | [
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] | 28 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 71 | Sm3Zn11 | hard_negative | false | null | 0 | 0 | -0.339128 | true | [
"metallic"
] | null |
mp-1103785 | [
"Al",
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] | 28 | 2 | [
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[
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"c": 13.01396369934082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Pr3Al11 | hard_negative | false | null | 0 | 0.010917 | -0.404026 | true | [
"metallic"
] | null |
mp-1103818 | [
"Zn",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 28 | 2 | [
[
0.5,
0.5,
0.8013880252838135
],
[
0.5,
0.5,
0.1986120045185089
],
[
0,
0,
0
],
[
0,
0,
0.3013879954814911
],
[
0,
0,
0.6986119747161865
],
[
0.5,
0.5,
0.5
],
[
0,
0.36243149638175964,
0.3379735052585602
]... | {
"a": 4.458428859710693,
"b": 9.071392059326172,
"c": 13.133671760559082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Nd3Zn11 | hard_negative | false | null | 0 | 0 | -0.332734 | true | [
"metallic"
] | null |
mp-1104100 | [
"Al",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 28 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.8172004222869873
],
[
0.5,
0.5,
0.1827995926141739
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3172004222869873
],
[
0,
0,
0.6827995777130127
],
[
0,
0.5,
0
],
[
0.5,
0.284669518470... | {
"a": 4.3630781173706055,
"b": 9.974328994750977,
"c": 12.957817077636719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Nd3Al11 | hard_negative | false | null | 0 | 0.012167 | -0.410153 | true | [
"metallic"
] | null |
mp-1104161 | [
"Zn",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 28 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.2067553848028183
],
[
0.5,
0.5,
0.7932446002960205
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.7067553997039795
],
[
0,
0,
0.2932446002960205
],
[
0,
0.5,
0
],
[
0.5,
0.682879328727... | {
"a": 4.336121082305908,
"b": 8.730916023254395,
"c": 12.812159538269043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Dy3Zn11 | hard_negative | false | null | 0 | 0 | -0.373277 | true | [
"metallic"
] | null |
mp-1104325 | [
"Zn",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 28 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.7922780513763428
],
[
0.5,
0.5,
0.20772193372249603
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.2922780513763428
],
[
0,
0,
0.7077219486236572
],
[
0,
0.5,
0
],
[
0.5,
0.32109713554... | {
"a": 4.362261772155762,
"b": 8.69239330291748,
"c": 12.89297103881836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Tb3Zn11 | hard_negative | false | null | 0 | 0 | -0.377705 | true | [
"metallic"
] | null |
mp-1104395 | [
"Al",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 28 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.8163155913352966
],
[
0.5,
0.5,
0.18368442356586456
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.31631556153297424
],
[
0,
0,
0.6836844086647034
],
[
0,
0.5,
0
],
[
0.5,
0.2870087921... | {
"a": 4.338469982147217,
"b": 9.8829927444458,
"c": 12.890161514282227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Sm3Al11 | hard_negative | false | null | 0 | 0.018615 | -0.405191 | true | [
"metallic"
] | null |
mp-1104934 | [
"Zn",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 28 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.8007889986038208
],
[
0.5,
0.5,
0.1992110013961792
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3007889986038208
],
[
0,
0,
0.6992110013961792
],
[
0,
0.5,
0
],
[
0.5,
0.302159011363... | {
"a": 4.515585899353027,
"b": 9.008943557739258,
"c": 13.365752220153809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Pr3Zn11 | hard_negative | false | null | 0 | 0.002153 | -0.325231 | true | [
"metallic"
] | null |
mp-11180 | [
"C",
"Na"
] | [
11,
11,
11,
11,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0.2449750006198883
],
[
0,
0,
0.7550250291824341
],
[
0.5,
0.5,
0.7449749708175659
],
[
0.5,
0.5,
0.2550249993801117
],
[
0.5,
0.11629299819469452,
0.5
],
[
0.5,
0.8837069869041443,
0.5
],
[
0,
0.61629301... | {
"a": 4.1764020919799805,
"b": 5.434401988983154,
"c": 6.376736164093018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | NaC | general_inorganic | false | null | 3.4916 | 0.231587 | 0.231587 | false | null | null |
mp-11514 | [
"Nb",
"Pt"
] | [
41,
41,
78,
78,
78,
78
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3351767957210541
],
[
0.5,
0.5,
0.16482320427894592
],
[
0.5,
0.5,
0.8351767659187317
],
[
0,
0,
0.6648232340812683
]
] | {
"a": 2.8109450340270996,
"b": 3.993716239929199,
"c": 8.530303955078125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | NbPt2 | hard_negative | false | null | 0 | 0 | -0.748979 | true | [
"metallic"
] | null |
mp-11531 | [
"V",
"Ni"
] | [
23,
23,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16808781027793884
],
[
0,
0,
0.33191218972206116
],
[
0,
0,
0.6680878400802612
],
[
0.5,
0.5,
0.8319121599197388
]
] | {
"a": 2.5061376094818115,
"b": 3.526353597640991,
"c": 7.546011924743652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | VNi2 | hard_negative | false | null | 0 | 0 | -0.216831 | true | [
"metallic"
] | null |
mp-11549 | [
"V",
"Pd"
] | [
23,
23,
46,
46,
46,
46
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16225215792655945
],
[
0,
0,
0.33774784207344055
],
[
0,
0,
0.6622521877288818
],
[
0.5,
0.5,
0.8377478122711182
]
] | {
"a": 2.718336582183838,
"b": 3.7836830615997314,
"c": 8.267420768737793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | VPd2 | hard_negative | false | null | 0 | 0 | -0.269569 | true | [
"metallic"
] | null |
mp-1178680 | [
"O",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
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 | [
[
0.5,
0.2658270001411438,
0.9132320284843445
],
[
0,
0.2341729998588562,
0.5867679715156555
],
[
0,
0.7658270001411438,
0.5867679715156555
],
[
0.5,
0.7341729998588562,
0.9132320284843445
],
[
0.5,
0,
0.7659760117530823
],
[
0,
... | {
"a": 3.3753280639648438,
"b": 7.366203784942627,
"c": 20.545032501220703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | ZnO2 | hard_negative | false | null | 0 | 0.811198 | -0.382735 | true | [
"oxide",
"metallic"
] | null |
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