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-542465 | [
"Si",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.8091732263565063,
0.8091732263565063,
0
],
[
0.6908267736434937,
0.30917322635650635,
0.25
],
[
0.30917322635650635,
0.6908267736434937,
0.75
],
[
0.19082675874233246,
0.19082675874233246,
0.5
],
[
0.8782676458358765,
0.5104146599769592,
... | {
"a": 7.9596076011657715,
"b": 7.9596076011657715,
"c": 15.357962608337402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | Pr5Si4 | hard_negative | false | null | 0 | 0.001612 | -0.627054 | true | [
"metallic"
] | null |
mp-557 | [
"O",
"Te"
] | [
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.9722707867622375,
0.9722707867622375,
0.5
],
[
0.5277292132377625,
0.47227081656455994,
0.75
],
[
0.47227081656455994,
0.5277292132377625,
0.25
],
[
0.02772919088602066,
0.02772919088602066,
0
],
[
0.7397873401641846,
0.8607421517372131,
... | {
"a": 4.832619667053223,
"b": 4.832619667053223,
"c": 7.651291370391846,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | TeO2 | general_inorganic | false | null | 2.8044 | 0.000499 | -1.494561 | false | [
"oxide"
] | null |
mp-561066 | [
"S",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 64 | 2 | [
[
0.41881901025772095,
0.6280919909477234,
0.8174430131912231
],
[
0.878154993057251,
0.8707450032234192,
0.2027990072965622
],
[
0.1292549967765808,
0.12184499949216843,
0.297201007604599
],
[
0.9101729989051819,
0.37394601106643677,
0.9362450242042542
... | {
"a": 8.027243614196777,
"b": 8.027243614196777,
"c": 29.99186897277832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | TlS | general_inorganic | false | null | 1.0387 | 0.028093 | -0.474122 | false | [
"sulfide"
] | null |
mp-582134 | [
"Ni",
"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,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
28,
28,
28,
28,
28,
... | 80 | 2 | [
[
0.8363230228424072,
0.9888859987258911,
0.4106859862804413
],
[
0.9393900036811829,
0.6920040249824524,
0.7644500136375427
],
[
0.8402439951896667,
0.6642820239067078,
0.3186129927635193
],
[
0.8183580040931702,
0.18164199590682983,
0.75
],
[
0.5... | {
"a": 7.070962905883789,
"b": 7.070962905883789,
"c": 36.690765380859375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | Y3Ni2 | hard_negative | false | null | 0 | 0 | -0.33039 | true | [
"metallic"
] | null |
mp-680178 | [
"Br",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 192 | 2 | [
[
0.995307981967926,
0.03892600163817406,
0.6690859794616699
],
[
0.8321269750595093,
0.2836650013923645,
0.4426800012588501
],
[
0.25648200511932373,
0.25648200511932373,
0
],
[
0.9700520038604736,
0.5786679983139038,
0.19351699948310852
],
[
0.49... | {
"a": 13.431635856628418,
"b": 13.431635856628418,
"c": 38.233154296875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | In5Br7 | general_inorganic | false | null | 2.1422 | 0.006047 | -1.040557 | false | [
"halide"
] | null |
mp-696735 | [
"H",
"O"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.4853667616844177,
0.16275407373905182,
0.5439683794975281
],
[
0.5146332383155823,
0.8372459411621094,
0.04396834969520569
],
[
0.6627540588378906,
0.014633229933679104,
0.2939683496952057
],
[
0.3372459411621094,
0.9853667616844177,
0.7939683794975281... | {
"a": 6.501416206359863,
"b": 6.501416206359863,
"c": 6.636035442352295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | H2O | general_inorganic | false | null | 5.4898 | 0.006665 | -1.273338 | false | [
"oxide"
] | null |
mp-7457 | [
"F",
"Sn"
] | [
50,
50,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.01084979996085167,
0.01084979996085167,
0.5
],
[
0.48915019631385803,
0.5108497738838196,
0.75
],
[
0.5108497738838196,
0.48915019631385803,
0.25
],
[
0.9891502261161804,
0.9891502261161804,
0
],
[
0.7334293127059937,
0.8639666438102722,
... | {
"a": 5.040752410888672,
"b": 5.040752410888672,
"c": 8.434733390808105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | SnF2 | general_inorganic | false | null | 3.2493 | 0.005852 | -2.370105 | false | [
"halide"
] | null |
mp-7623 | [
"Mg",
"As"
] | [
12,
12,
12,
12,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 20 | 2 | [
[
0.8030745387077332,
0.8030745387077332,
0.5
],
[
0.6969254612922668,
0.30307450890541077,
0.75
],
[
0.30307450890541077,
0.6969254612922668,
0.25
],
[
0.19692549109458923,
0.19692549109458923,
0
],
[
0.40014389157295227,
0.47873419523239136,
... | {
"a": 5.42958402633667,
"b": 5.42958402633667,
"c": 15.933974266052246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | MgAs4 | general_inorganic | false | null | 0.8144 | 0 | -0.304894 | false | null | null |
mp-778470 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
... | 160 | 2 | [
[
0.9980649948120117,
0.24833117425441742,
0.4540245532989502
],
[
0.9905902147293091,
0.2515847384929657,
0.12613670527935028
],
[
0.9901427030563354,
0.23482868075370789,
0.7915640473365784
],
[
0.1242271214723587,
0.8678796887397766,
0.08274967968463898... | {
"a": 8.495540618896484,
"b": 8.495540618896484,
"c": 26.16167640686035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | Mn2O3 | hard_negative | false | null | 0 | 0.078851 | -1.935068 | true | [
"oxide",
"metallic"
] | null |
mp-7812 | [
"O",
"Ge"
] | [
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.6732124090194702,
0.6732124090194702,
0.5
],
[
0.8267875909805298,
0.1732124239206314,
0.75
],
[
0.1732124239206314,
0.8267875909805298,
0.25
],
[
0.3267875611782074,
0.3267875611782074,
0
],
[
0.8315562605857849,
0.7743805646896362,
0.... | {
"a": 4.981571197509766,
"b": 4.981571197509766,
"c": 7.105993747711182,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | GeO2 | general_inorganic | false | null | 3.2779 | 0.093363 | -2.063293 | false | [
"oxide"
] | null |
mp-638033 | [
"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 | [
[
0.5762820243835449,
0.02348100021481514,
0.09674199670553207
],
[
0.976518988609314,
0.5762820243835449,
0.8467419743537903
],
[
0.02348100021481514,
0.42371800541877747,
0.34674200415611267
],
[
0.42371800541877747,
0.02348100021481514,
0.90325802564620... | {
"a": 4.684624195098877,
"b": 4.684624195098877,
"c": 15.771199226379395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 95 | SiO2 | general_inorganic | false | null | 0.2104 | 0.705847 | -2.566984 | false | [
"oxide",
"silicate"
] | null |
mp-1014339 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 36 | 2 | [
[
0.823307991027832,
0.37960898876190186,
0.9972730278968811
],
[
0.17669199407100677,
0.6203910112380981,
0.4972729980945587
],
[
0.8796089887619019,
0.676692008972168,
0.24727299809455872
],
[
0.12039099633693695,
0.32330799102783203,
0.7472730278968811
... | {
"a": 8.136983871459961,
"b": 8.136983871459961,
"c": 9.312346458435059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 96 | CrN2 | hard_negative | false | null | 0 | 0.365488 | -0.13397 | true | [
"metallic"
] | null |
mp-1021499 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | 12 | 2 | [
[
0.01972999982535839,
0.6553450226783752,
0.32651299238204956
],
[
0.48026999831199646,
0.15534499287605286,
0.42348700761795044
],
[
0.8446549773216248,
0.5197299718856812,
0.07651299983263016
],
[
0.9802700281143188,
0.34465500712394714,
0.8265129923820... | {
"a": 4.266226768493652,
"b": 4.266226768493652,
"c": 11.339948654174805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 96 | Cu2Se | hard_negative | false | null | 0 | 0.111691 | -0.046551 | true | [
"metallic"
] | null |
mp-1080635 | [
"Se",
"Ce"
] | [
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
] | 36 | 2 | [
[
0.8239710330963135,
0.3790839612483978,
0.0022526199463754892
],
[
0.17602895200252533,
0.6209160685539246,
0.5022526383399963
],
[
0.8790839314460754,
0.6760289669036865,
0.25225260853767395
],
[
0.12091605365276337,
0.32397106289863586,
0.7522526383399... | {
"a": 12.679641723632812,
"b": 12.679641723632812,
"c": 14.809072494506836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 96 | CeSe2 | general_inorganic | false | null | 0.9905 | 0.544894 | -1.394234 | false | null | null |
mp-1190176 | [
"Sn",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0.34260690212249756,
0.9159680008888245,
0.13603459298610687
],
[
0.6573930978775024,
0.08403200656175613,
0.6360346078872681
],
[
0.41596800088882446,
0.15739308297634125,
0.38603460788726807
],
[
0.5840319991111755,
0.8426069021224976,
0.88603460788726... | {
"a": 6.706220626831055,
"b": 6.706220626831055,
"c": 18.05779266357422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 96 | Ba3Sn2 | general_inorganic | false | null | 0.3747 | 0.004737 | -0.641008 | false | null | null |
mp-1378817 | [
"Si",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 56 | 2 | [
[
0.9202020168304443,
0.3135730028152466,
0.41899800300598145
],
[
0.07979799807071686,
0.6864269971847534,
0.9189980030059814
],
[
0.8135730028152466,
0.5797979831695557,
0.16899800300598145
],
[
0.18642699718475342,
0.42020198702812195,
0.668998003005981... | {
"a": 8.739656448364258,
"b": 8.739656448364258,
"c": 8.551227569580078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 96 | Mn5Si2 | hard_negative | false | null | 0 | 0.07259 | -0.279569 | true | [
"metallic"
] | null |
mp-618991 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | 12 | 2 | [
[
0.08220050483942032,
0.5836675763130188,
0.331409752368927
],
[
0.4177995026111603,
0.0836675614118576,
0.418590247631073
],
[
0.9163324236869812,
0.5822005271911621,
0.0814097598195076
],
[
0.9177994728088379,
0.4163324236869812,
0.831409752368927
],
... | {
"a": 4.059173583984375,
"b": 4.059173583984375,
"c": 10.590434074401855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 96 | Cu2S | general_inorganic | false | null | 0.1303 | 0.019474 | -0.1926 | false | [
"sulfide"
] | null |
mp-704718 | [
"I",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 44 | 2 | [
[
0.12979499995708466,
0.6210259795188904,
0.5120720267295837
],
[
0.8702049851417542,
0.37897399067878723,
0.012071999721229076
],
[
0.12102600187063217,
0.37020498514175415,
0.26207199692726135
],
[
0.8789740204811096,
0.6297950148582458,
0.7620720267295... | {
"a": 12.008443832397461,
"b": 12.008443832397461,
"c": 11.094470977783203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 96 | Pt3I8 | general_inorganic | false | null | 0.8004 | 0.003044 | -0.426221 | false | [
"halide"
] | null |
mp-913 | [
"P",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
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0.8730357885360718,
0.451648086309433
],
[
0.6534562110900879,
0.12696422636508942,
0.9516480565071106
],
[
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0.3465437889099121,
0.5483519434928894
],
[
0.3730357587337494,
0.1534561961889267,
0.7016480565071106
]... | {
"a": 5.315502166748047,
"b": 5.315502166748047,
"c": 19.846466064453125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 96 | CdP2 | general_inorganic | false | null | 1.4556 | 0 | -0.181319 | false | null | null |
mp-1216920 | [
"S",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
16,
16,
16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
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0.75
],
[
0,
0,
0
],
[
0.8386772274971008,
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[
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0.25
],
[
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0.6613227725028992,
0.75
],
[
0.66132277250... | {
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"b": 10.724674224853516,
"c": 5.270259857177734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 97 | US2 | hard_negative | false | null | 0 | 0.043451 | -1.740879 | true | [
"sulfide",
"metallic"
] | null |
mp-1080288 | [
"Se",
"Ce"
] | [
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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 | [
[
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0.75,
0.125
],
[
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0.25,
0.125
],
[
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0.375
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[
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[
0.6386119723320007,
0.25,
0.625
],
[
0.3613879978656769,
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0.625
],... | {
"a": 9.492974281311035,
"b": 9.492974281311035,
"c": 18.364011764526367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 98 | CeSe2 | general_inorganic | false | null | 0.7292 | 0.542801 | -1.396327 | false | null | null |
mp-1080354 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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34,
34,
34,
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34,
34,
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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 | [
[
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0.37203332781791687,
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[
0.7500618100166321,
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[
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],
[
0.7500618100166321,
0.8720332980155945,
0.1897810101509... | {
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"b": 9.650056838989258,
"c": 37.398460388183594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 98 | CeSe2 | general_inorganic | false | null | 0.6632 | 0.556889 | -1.382239 | false | null | null |
mp-471 | [
"As",
"Cd"
] | [
48,
48,
48,
48,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.75
],
[
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0.5
],
[
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],
[
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0.875
],
[
0.25,
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0.625
],
[
0.56170690059661... | {
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"b": 8.038117408752441,
"c": 4.725634574890137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 98 | CdAs2 | general_inorganic | false | null | 0.1332 | 0 | -0.061231 | false | null | null |
mp-545719 | [
"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 | [
[
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0.25,
0.125
],
[
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],
[
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[
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],
[
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0.75,
0.625
],
[
0.25,
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0.875
],
... | {
"a": 5.675796031951904,
"b": 5.675796031951904,
"c": 11.320420265197754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 98 | SiO2 | general_inorganic | false | null | 4.8294 | 0.155266 | -3.117566 | false | [
"oxide",
"silicate"
] | null |
mp-560954 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
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0.7487390041351318,
0.3116219937801361
],
[
0.126693993806839,
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],
[
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],
[
0.7512609958648682,
0.126693993806839,
0.1883780062198639
],
... | {
"a": 5.814146041870117,
"b": 5.814146041870117,
"c": 22.69902992248535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 98 | SiO2 | general_inorganic | false | null | 4.5273 | 0.174856 | -3.097975 | false | [
"oxide",
"silicate"
] | null |
mp-1016240 | [
"C",
"Mg"
] | [
12,
12,
12,
6
] | 4 | 2 | [
[
0.5,
0,
0.8278970122337341
],
[
0.5,
0.5,
0.3014639914035797
],
[
0,
0.5,
0.8278970122337341
],
[
0,
0,
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]
] | {
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"c": 4.969679832458496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | Mg3C | hard_negative | false | null | 0 | 0.684408 | 0.684408 | true | [
"metallic"
] | null |
mp-1106121 | [
"Fe",
"Se"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34
] | 17 | 2 | [
[
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0,
0.2321539968252182
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[
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0,
0.2321539968252182
],
[
0,
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],
[
0,
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],
[
0.5,
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],... | {
"a": 7.198988914489746,
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"c": 6.062911033630371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | Fe9Se8 | hard_negative | false | null | 0 | 0.05774 | -0.420301 | true | [
"metallic"
] | null |
mp-1217111 | [
"Al",
"Ti"
] | [
22,
22,
22,
22,
22,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0.5,
0.5,
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],
[
0,
0,
0.8795960545539856
],
[
0,
0,
0.11914919316768646
],
[
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0.5,
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],
[
0.5,
0.5,
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],
[
0.5,
0,
0.0019307800102978945
],
[
0,
0.5,
... | {
"a": 3.906831741333008,
"b": 3.906831741333008,
"c": 16.40950584411621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | Ti5Al11 | hard_negative | false | null | 0 | 0.015043 | -0.447983 | true | [
"metallic"
] | null |
mp-1220206 | [
"Te",
"Nd"
] | [
60,
60,
60,
60,
52,
52,
52,
52,
52,
52,
52
] | 11 | 2 | [
[
0,
0,
0.3651120066642761
],
[
0,
0,
0.8667839765548706
],
[
0.5,
0.5,
0.12932200729846954
],
[
0.5,
0.5,
0.6353729963302612
],
[
0.5,
0,
0.007977999746799469
],
[
0.5,
0,
0.49703601002693176
],
[
0,
0.5,
0.... | {
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"c": 17.6191349029541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | Nd4Te7 | hard_negative | false | null | 0 | 0.2511 | -1.339611 | true | [
"metallic"
] | null |
mp-1220361 | [
"O",
"Nb"
] | [
41,
8,
8,
8
] | 4 | 2 | [
[
0,
0,
0.985975980758667
],
[
0.5,
0,
0.008034000173211098
],
[
0,
0,
0.5020920038223267
],
[
0,
0.5,
0.008034000173211098
]
] | {
"a": 3.9857800006866455,
"b": 3.9857800006866455,
"c": 4.001402854919434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | NbO3 | hard_negative | false | null | 0 | 0.188615 | -2.466314 | true | [
"oxide",
"metallic"
] | null |
mp-1222172 | [
"Mg",
"Au"
] | [
12,
12,
12,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 2 | [
[
0,
0,
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],
[
0,
0,
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],
[
0.5,
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],
[
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0,
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],
[
0,
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],
[
0.5,
0,
0.5030020475387573
],
[
0,
0.5,
0.0... | {
"a": 4.0780816078186035,
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"c": 16.697202682495117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | Mg3Au13 | hard_negative | false | null | 0 | 0 | -0.304195 | true | [
"metallic"
] | null |
mp-1224352 | [
"H",
"Pd"
] | [
1,
1,
1,
1,
46,
46,
46
] | 7 | 2 | [
[
0.5,
0,
0.10505399852991104
],
[
0.5,
0,
0.6549299955368042
],
[
0,
0.5,
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],
[
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0.5,
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],
[
0,
0,
0.9446970224380493
],
[
0,
0,
0.5338760018348694
],
[
0.5,
0.5,
0.2514... | {
"a": 3.0994389057159424,
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"c": 6.691117763519287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | H4Pd3 | hard_negative | false | null | 0 | 0.124743 | 0.048158 | true | [
"metallic"
] | null |
mp-1225676 | [
"Cu",
"Te"
] | [
29,
29,
29,
52,
52
] | 5 | 2 | [
[
0.5,
0,
0.9934612512588501
],
[
0,
0.5,
0.9934612512588501
],
[
0,
0,
0.27213844656944275
],
[
0,
0,
0.7211286425590515
],
[
0.5,
0.5,
0.28981032967567444
]
] | {
"a": 4.048731327056885,
"b": 4.048731327056885,
"c": 5.963290691375732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | Cu3Te2 | hard_negative | false | null | 0 | 0.021258 | -0.046106 | true | [
"metallic"
] | null |
mp-680639 | [
"Cu",
"Pd"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
46,
46,
46,
46,
46,
46,
46
] | 28 | 2 | [
[
0.5,
0.5,
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],
[
0.5,
0.5,
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],
[
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],
[
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],
[
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],
[
0,
0,
0.5684009790420532
],
[
0.5,
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0.9261... | {
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"c": 25.869543075561523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | Cu3Pd | hard_negative | false | null | 0 | 0.001411 | -0.098123 | true | [
"metallic"
] | null |
mp-1003764 | [
"O",
"K",
"Mn"
] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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... | 60 | 3 | [
[
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],
[
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],
[
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],
[
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... | {
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"alpha": 71.91909790039062,
"beta": 85.32608795166016,
"gamma": 84.79364013671875
} | 1 | K3Mn4O8 | general_inorganic | false | null | 0.4875 | 0 | -1.955605 | false | [
"oxide"
] | null |
mp-1003923 | [
"O",
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] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 52 | 3 | [
[
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],
[
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],
[
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0.037641000002622604
],
[
0.7693780064582825,
0.9203109741210938,
0.0592369996011257... | {
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"alpha": 108.228515625,
"beta": 92.59276580810547,
"gamma": 89.43797302246094
} | 1 | CaMn4O8 | general_inorganic | false | null | 0.5904 | 0.082502 | -2.110861 | false | [
"oxide"
] | null |
mp-1006593 | [
"K",
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"Hf"
] | [
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72,
72,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 128 | 3 | [
[
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],
[
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],
[
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],
[
0.935489296913147,
0.4011401832103729,
0.943319261074066... | {
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"alpha": 84.14056396484375,
"beta": 86.60504150390625,
"gamma": 77.25466918945312
} | 1 | K3Hf2Se11 | hard_negative | false | null | 0 | 0.154491 | -1.042593 | true | [
"metallic"
] | null |
mp-1023371 | [
"F",
"S",
"Sn"
] | [
50,
50,
50,
50,
16,
9,
9,
9,
9,
9,
9
] | 11 | 3 | [
[
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],
[
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],
[
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],
[
0.5094209909439087,
0.4905790090560913,
7.1188114774018e... | {
"a": 5.112536907196045,
"b": 7.230218410491943,
"c": 7.230218887329102,
"alpha": 120,
"beta": 90,
"gamma": 90
} | 1 | Sn4SF6 | hard_negative | false | null | 0 | 2.815441 | 0.785643 | true | [
"sulfide",
"halide",
"metallic"
] | null |
mp-1040512 | [
"O",
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"Nb"
] | [
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41,
41,
14,
8,
8,
8,
8,
8,
8,
8,
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} | 1 | Nb3SiO10 | hard_negative | false | null | 0 | 0.162771 | -2.814204 | true | [
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mp-1040953 | [
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} | 1 | Ca(CoO2)2 | hard_negative | false | null | 0 | 0.12243 | -1.756155 | true | [
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mp-1040970 | [
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} | 1 | Ca(NiO2)2 | hard_negative | false | null | 0 | 0.077911 | -1.584181 | true | [
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mp-1040979 | [
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} | 1 | Zn(NiO2)2 | hard_negative | false | null | 0 | 0.030191 | -1.200087 | true | [
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] | null |
mp-1041144 | [
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} | 1 | Ca(WO2)2 | general_inorganic | false | null | 1.0621 | 0.319723 | -2.020311 | false | [
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mp-1041206 | [
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} | 1 | Mg(MoO2)2 | general_inorganic | false | null | 1.2832 | 0.086315 | -2.081345 | false | [
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mp-1041272 | [
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[
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} | 1 | Zn(MoO2)2 | general_inorganic | false | null | 1.0941 | 0.095334 | -1.715923 | false | [
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mp-1041329 | [
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} | 1 | CaMn2O4 | general_inorganic | false | null | 0.2441 | 0.078647 | -2.369254 | false | [
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mp-1041340 | [
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[
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} | 1 | Mn2ZnO4 | hard_negative | false | null | 0 | 0.048155 | -1.93417 | true | [
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] | null |
mp-1041391 | [
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... | {
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} | 1 | Mg(WO2)2 | general_inorganic | false | null | 0.6571 | 0.355795 | -1.840489 | false | [
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mp-1041662 | [
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"alpha": 112.9507827758789,
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} | 1 | Te(WO4)2 | general_inorganic | false | null | 2.3586 | 0.189675 | -1.811422 | false | [
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] | null |
mp-1041957 | [
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74,
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] | 12 | 3 | [
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... | {
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"alpha": 109.69977569580078,
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} | 1 | AlW3O8 | general_inorganic | false | null | 1.9248 | 0.17782 | -2.181868 | false | [
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] | null |
mp-1042154 | [
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[
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... | {
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} | 1 | Zn(WO2)2 | general_inorganic | false | null | 0.6518 | 0.412298 | -1.408674 | false | [
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mp-1042254 | [
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] | 14 | 3 | [
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} | 1 | Zn(SnO2)2 | hard_negative | false | null | 0 | 0.265149 | -1.616234 | true | [
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] | null |
mp-1042578 | [
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] | 14 | 3 | [
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[
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... | {
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"alpha": 81.40510559082031,
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} | 1 | Zn(WO2)2 | general_inorganic | false | null | 0.143 | 0.230141 | -1.59083 | false | [
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] | null |
mp-1042597 | [
"O",
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30,
42,
42,
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42,
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] | 14 | 3 | [
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[
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0.7947760224342346... | {
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} | 1 | Zn(MoO2)2 | hard_negative | false | null | 0 | 0.091406 | -1.719851 | true | [
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] | null |
mp-1044140 | [
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] | 45 | 3 | [
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} | 1 | Si2Sb15O28 | general_inorganic | false | null | 0.4383 | 0.178248 | -1.793756 | false | [
"oxide",
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] | null |
mp-1044623 | [
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[
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0.31206899881362915... | {
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} | 1 | Mg(SbO2)2 | general_inorganic | false | null | 1.9365 | 0.170587 | -1.995615 | false | [
"oxide"
] | null |
mp-1044751 | [
"O",
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59,
74,
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74,
8,
8,
8,
8,
8,
8,
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8,
8,
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8
] | 18 | 3 | [
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[
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... | {
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"alpha": 90.5758285522461,
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} | 1 | Pr(WO3)2 | general_inorganic | false | null | 1.6787 | 0.091367 | -2.525339 | false | [
"oxide"
] | null |
mp-1044820 | [
"O",
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[
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"alpha": 89.98004913330078,
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} | 1 | Ca(SbO2)2 | general_inorganic | false | null | 1.6396 | 0.086525 | -2.16051 | false | [
"oxide"
] | null |
mp-1044866 | [
"O",
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[
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0.3024480044841766... | {
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"alpha": 92.49067687988281,
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} | 1 | Zn(SbO2)2 | general_inorganic | false | null | 1.7187 | 0.142242 | -1.620685 | false | [
"oxide"
] | null |
mp-1045231 | [
"O",
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74,
74,
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74,
8,
8,
8,
8,
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] | 13 | 3 | [
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[
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... | {
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"alpha": 88.29437255859375,
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} | 1 | Ca(WO2)4 | general_inorganic | false | null | 0.1609 | 0.318463 | -1.881555 | false | [
"oxide"
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mp-1045717 | [
"O",
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] | 18 | 3 | [
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[
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"alpha": 89.79225158691406,
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} | 1 | Ca(WO3)2 | general_inorganic | false | null | 1.2297 | 0.055024 | -2.441239 | false | [
"oxide"
] | null |
mp-1045925 | [
"O",
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] | 16 | 3 | [
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[
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0.8795080184936523,
0.236684992909431... | {
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"alpha": 86.66502380371094,
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} | 1 | CaSnO2 | general_inorganic | false | null | 1.8335 | 0.305904 | -2.219388 | false | [
"oxide"
] | null |
mp-1045943 | [
"O",
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[
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... | {
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"alpha": 108.81686401367188,
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} | 1 | ZnSnO2 | hard_negative | false | null | 0 | 0.227224 | -1.483077 | true | [
"oxide",
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] | null |
mp-1046025 | [
"O",
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42,
42,
42,
42,
8,
8,
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] | 13 | 3 | [
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[
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... | {
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"alpha": 95.82698822021484,
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} | 1 | Mg(MoO2)4 | general_inorganic | false | null | 0.1533 | 0.143072 | -1.957155 | false | [
"oxide"
] | null |
mp-1046270 | [
"O",
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51,
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51,
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8,
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] | 13 | 3 | [
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[
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0.1302130073308944... | {
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"alpha": 65.5768814086914,
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} | 1 | Zn(SbO2)4 | general_inorganic | false | null | 1.8582 | 0.123759 | -1.677023 | false | [
"oxide"
] | null |
mp-1046283 | [
"O",
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29,
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29,
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] | 16 | 3 | [
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[
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... | {
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"alpha": 106.95081329345703,
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} | 1 | MgCuO2 | hard_negative | false | null | 0 | 0.217705 | -1.772848 | true | [
"oxide",
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] | null |
mp-1046301 | [
"O",
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23,
30,
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30,
30,
8,
8,
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] | 16 | 3 | [
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[
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[
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... | {
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"alpha": 90.5858383178711,
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} | 1 | VZnO2 | hard_negative | false | null | 0 | 0.209744 | -1.838665 | true | [
"oxide",
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] | null |
mp-1046529 | [
"O",
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] | [
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42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 3 | [
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[
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0.8394160270690918... | {
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"alpha": 94.685546875,
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} | 1 | Zn(MoO2)4 | general_inorganic | false | null | 0.2308 | 0.16585 | -1.742468 | false | [
"oxide"
] | null |
mp-1046548 | [
"O",
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] | [
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74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
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] | 13 | 3 | [
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[
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[
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... | {
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"alpha": 88.25910949707031,
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} | 1 | Zn(WO2)4 | general_inorganic | false | null | 0.1033 | 0.225175 | -1.695348 | false | [
"oxide"
] | null |
mp-1046780 | [
"O",
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83,
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83,
8,
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] | 18 | 3 | [
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[
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[
0.5122150182723999,
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0.602119028568267... | {
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"alpha": 92.1812744140625,
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} | 1 | Zn2Bi2O5 | general_inorganic | false | null | 1.4222 | 0.229601 | -1.478425 | false | [
"oxide"
] | null |
mp-1047025 | [
"O",
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8,
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] | 42 | 3 | [
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[
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[
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... | {
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"alpha": 87.53097534179688,
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"gamma": 62.72913360595703
} | 1 | Zn(BiO2)2 | general_inorganic | false | null | 1.3339 | 0.141179 | -1.543169 | false | [
"oxide"
] | null |
mp-1048003 | [
"O",
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] | [
30,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 3 | [
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[
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],
[
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0.8379039764404297,
0.5582129955291748... | {
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"alpha": 100.17748260498047,
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"gamma": 100.04331970214844
} | 1 | Zn(BiO2)4 | general_inorganic | false | null | 0.2597 | 0.154863 | -1.448446 | false | [
"oxide"
] | null |
mp-1048132 | [
"O",
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] | [
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20,
27,
27,
27,
27,
8,
8,
8,
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8,
8,
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] | 16 | 3 | [
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[
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[
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[
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0.704786002635955... | {
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"alpha": 97.85546875,
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"gamma": 91.64254760742188
} | 1 | CaCoO2 | hard_negative | false | null | 0 | 0.113429 | -2.175496 | true | [
"oxide",
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] | null |
mp-1048350 | [
"O",
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] | [
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30,
29,
29,
29,
29,
8,
8,
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] | 16 | 3 | [
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[
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0.192872002720832... | {
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"alpha": 101.77392578125,
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"gamma": 101.02137756347656
} | 1 | ZnCuO2 | hard_negative | false | null | 0 | 0.186317 | -1.18053 | true | [
"oxide",
"metallic"
] | null |
mp-1049297 | [
"O",
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] | 42 | 3 | [
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[
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[
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],
[
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],... | {
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"alpha": 94.14737701416016,
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} | 1 | Ca(SnO2)2 | general_inorganic | false | null | 0.4134 | 0.168458 | -2.221853 | false | [
"oxide"
] | null |
mp-1078385 | [
"O",
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8,
8,
8
] | 7 | 3 | [
[
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0.20347000658512115
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[
0.47508901357650757,
0.7213460206985474,
0.6441630125045776
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[
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0.02684600092470646,
0.3479349911212921
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[
0.04537099972367287,
0.7450820207595825,
0.740598976612091... | {
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"alpha": 68.22412109375,
"beta": 88.80905151367188,
"gamma": 87.04032897949219
} | 1 | SrZnO5 | hard_negative | false | null | 0 | 0.40968 | -1.046783 | true | [
"oxide",
"metallic"
] | null |
mp-1079609 | [
"B",
"O",
"Bi"
] | [
83,
5,
5,
5,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
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0.0806019976735115,
0.02151999995112419
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[
0.624343991279602,
0.3202280104160309,
0.5483440160751343
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[
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0.34652799367904663
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[
0.7176200151443481,
0.7431759834289551,
0.7380899786949158
... | {
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"c": 6.690788269042969,
"alpha": 82.22664642333984,
"beta": 77.3309555053711,
"gamma": 69.68881225585938
} | 1 | Bi(BO2)3 | general_inorganic | false | null | 3.8655 | 0.016404 | -2.570886 | false | [
"oxide"
] | null |
mp-1080238 | [
"H",
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25,
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... | 64 | 3 | [
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[
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[
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"alpha": 89.83847045898438,
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"gamma": 89.84337615966797
} | 1 | MnHO2 | hard_negative | false | null | 0 | 0.101084 | -1.637617 | true | [
"oxide",
"metallic"
] | null |
mp-1094102 | [
"O",
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... | 96 | 3 | [
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[
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[
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0.24779300391674042,
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"alpha": 89.9732437133789,
"beta": 89.97775268554688,
"gamma": 89.99666595458984
} | 1 | TiCo3O8 | hard_negative | false | null | 0 | 0.224656 | -1.456682 | true | [
"oxide",
"metallic"
] | null |
mp-1094126 | [
"O",
"Fe",
"Sm"
] | [
62,
62,
26,
26,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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0.9959419965744019,
0.9652450084686279
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[
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0.9142730236053467,
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[
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],
[
0.52605801820755,
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]... | {
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"alpha": 86.71080780029297,
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"gamma": 89.25019073486328
} | 1 | Sm2Fe2O5 | general_inorganic | false | null | 2.0605 | 0.192052 | -2.61193 | false | [
"oxide"
] | null |
mp-1096767 | [
"C",
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
6,
6,
6,
6
] | 16 | 3 | [
[
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[
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[
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[
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0.9616900086402893,
0.7554889917373657... | {
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"alpha": 89.60198211669922,
"beta": 89.96728515625,
"gamma": 89.37895965576172
} | 1 | Fe11MoC4 | hard_negative | false | null | 0 | 0.080318 | 0.069838 | true | [
"metallic"
] | null |
mp-1096805 | [
"O",
"Br",
"Ag"
] | [
47,
35,
8,
8
] | 4 | 3 | [
[
0.5827280282974243,
0.6793580055236816,
0.04162999987602234
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[
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0.3442609906196594,
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[
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],
[
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]... | {
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"alpha": 89.5818862915039,
"beta": 93.64994049072266,
"gamma": 119.85054016113281
} | 1 | AgBrO2 | hard_negative | false | null | 0 | 0.123047 | -0.226917 | true | [
"oxide",
"halide",
"metallic"
] | null |
mp-1097052 | [
"O",
"Fe",
"La"
] | [
57,
57,
26,
26,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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0.995061993598938,
0.0032339999452233315
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[
0.8684470057487488,
0.00904299970716238,
0.5004379749298096
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[
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0.4927169978618622,
0.763729989528656
],
[
0.5054330229759216,
0.5048859715461731,
0.230294004082679... | {
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"alpha": 91.00952911376953,
"beta": 94.0645980834961,
"gamma": 90.51702117919922
} | 1 | La2Fe2O5 | hard_negative | false | null | 0 | 0.172656 | -2.658387 | true | [
"oxide",
"metallic"
] | null |
mp-1097058 | [
"Li",
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] | [
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
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... | 126 | 3 | [
[
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[
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[
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"alpha": 83.67152404785156,
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} | 1 | LiMn2O4 | electrolyte_relevant | true | 18 | 0.3479 | 0.019906 | -2.0482 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-1097709 | [
"Cl",
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"Pb"
] | [
55,
82,
82,
17,
17,
17,
17,
17
] | 8 | 3 | [
[
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],
[
0.17028400301933289,
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[
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0.022089000791311264
],
[
0.002440999960526824,
0.8954100012779236,
0.2574869990348... | {
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"alpha": 105.59870910644531,
"beta": 98.53242492675781,
"gamma": 109.43186950683594
} | 1 | CsPb2Cl5 | general_inorganic | false | null | 3.5785 | 0.065677 | -1.715018 | false | [
"halide"
] | null |
mp-1097834 | [
"O",
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"W"
] | [
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19,
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19,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
[
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[
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0.6023480296134949,
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[
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[
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... | {
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"alpha": 108.75758361816406,
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"gamma": 90.37874603271484
} | 1 | K2W2O5 | general_inorganic | false | null | 0.2768 | 0.305251 | -1.795206 | false | [
"oxide"
] | null |
mp-1097867 | [
"Li",
"O",
"Mn"
] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 42 | 3 | [
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[
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[
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],
[
0.7347509860992432,
0.620389997959137,
0.4955970048904419
... | {
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"alpha": 113.69361114501953,
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"gamma": 89.50460815429688
} | 1 | LiMn2O4 | electrolyte_relevant | true | 6 | 0.3867 | 0.005044 | -2.063062 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-1097903 | [
"H",
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"Mn"
] | [
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8,
8,
8,
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8,
8,
8,
8,
8,
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8,
8
] | 56 | 3 | [
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],
[
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[
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],
[
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... | {
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"alpha": 89.98516082763672,
"beta": 89.95406341552734,
"gamma": 89.9827880859375
} | 1 | Mn2HO4 | general_inorganic | false | null | 0.3592 | 0.04323 | -1.731397 | false | [
"oxide"
] | null |
mp-1097905 | [
"Li",
"O",
"Mn"
] | [
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] | 60 | 3 | [
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[
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[
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],
[
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... | {
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"alpha": 88.59412384033203,
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} | 1 | Li3Mn4O8 | electrolyte_relevant | true | 12 | 0.2524 | 0.116996 | -2.005342 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-1100809 | [
"Cl",
"Cu",
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] | [
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 27 | 3 | [
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],
[
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[
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],
[
0.5838589072227478,
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... | {
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"alpha": 118.20951843261719,
"beta": 90.87744140625,
"gamma": 89.80803680419922
} | 1 | Zr(CuCl3)2 | general_inorganic | false | null | 1.6304 | 0 | -1.586028 | false | [
"halide"
] | null |
mp-1100818 | [
"O",
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"Pb"
] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 3 | [
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],
[
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[
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],
[
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],... | {
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"alpha": 92.2164535522461,
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"gamma": 103.1840591430664
} | 1 | ZrPbO5 | hard_negative | false | null | 0 | 0.732173 | -1.459226 | true | [
"oxide",
"metallic"
] | null |
mp-1100861 | [
"O",
"V",
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] | [
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23,
23,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 51 | 3 | [
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[
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[
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],
[
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... | {
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"alpha": 99.44816589355469,
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"gamma": 96.45561981201172
} | 1 | V16Bi3O32 | general_inorganic | false | null | 0.5086 | 0.021479 | -2.378997 | false | [
"oxide"
] | null |
mp-1100873 | [
"Se",
"Y",
"Ag"
] | [
39,
39,
47,
47,
34,
34,
34,
34
] | 8 | 3 | [
[
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],
[
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[
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],
[
0.7457489967346191,
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0.504616975784... | {
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"alpha": 113.04484558105469,
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"gamma": 89.96446228027344
} | 1 | YAgSe2 | general_inorganic | false | null | 0.3965 | 0.040673 | -1.384242 | false | null | null |
mp-1100887 | [
"Cu",
"Y",
"Te"
] | [
39,
39,
39,
39,
39,
39,
39,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 22 | 3 | [
[
0.422419011592865,
0.004581000190228224,
0.25408801436424255
],
[
0.6673269867897034,
0.33282700181007385,
0.002013999968767166
],
[
0.9115489721298218,
0.6667299866676331,
0.7481650114059448
],
[
0.7525510191917419,
0.6618419885635376,
0.253926992416381... | {
"a": 7.535341262817383,
"b": 7.547900199890137,
"c": 14.305506706237793,
"alpha": 85.07816314697266,
"beta": 100.30548095703125,
"gamma": 119.93988037109375
} | 1 | Y7(CuTe4)3 | general_inorganic | false | null | 0.5665 | 0.024286 | -1.341019 | false | null | null |
mp-1100888 | [
"O",
"Fe",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
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,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 126 | 3 | [
[
0.0000511799989908468,
0.9987664818763733,
0.0005439799861051142
],
[
0.3332413136959076,
0.6666552424430847,
0.029017249122262
],
[
0.3321765661239624,
0.6652735471725464,
0.10919702798128128
],
[
0.6682602167129517,
0.33669313788414,
0.2221009880304336... | {
"a": 6.079067707061768,
"b": 6.079176902770996,
"c": 44.52204132080078,
"alpha": 90.01358032226562,
"beta": 90.01700592041016,
"gamma": 119.92872619628906
} | 1 | Zn(Fe2O3)4 | general_inorganic | false | null | 0.3637 | 0.049661 | -1.627109 | false | [
"oxide"
] | null |
mp-1100928 | [
"O",
"V",
"Mo"
] | [
23,
23,
23,
23,
23,
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
] | 35 | 3 | [
[
0.23653100430965424,
0.42110198736190796,
0.979773998260498
],
[
0.6275020241737366,
0.619156002998352,
0.7823070287704468
],
[
0.7651010155677795,
0.41892901062965393,
0.5933610200881958
],
[
0.16579000651836395,
0.6153579950332642,
0.39403998851776123
... | {
"a": 6.158565521240234,
"b": 6.163205146789551,
"c": 14.484251022338867,
"alpha": 79.87395477294922,
"beta": 84.31085968017578,
"gamma": 79.57781219482422
} | 1 | VMoO5 | general_inorganic | false | null | 1.1782 | 0.067509 | -2.113344 | false | [
"oxide"
] | null |
mp-1100930 | [
"O",
"V",
"Bi"
] | [
23,
23,
23,
23,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
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,
... | 71 | 3 | [
[
0.3626619875431061,
0.6407619714736938,
0.5137760043144226
],
[
0.669052004814148,
0.32062000036239624,
0.49441400170326233
],
[
0.9794179797172546,
0.9845579862594604,
0.7276009917259216
],
[
0.016361000016331673,
0.011853000149130821,
0.208122000098228... | {
"a": 11.743104934692383,
"b": 11.76839542388916,
"c": 11.856669425964355,
"alpha": 119.70641326904297,
"beta": 118.9271240234375,
"gamma": 89.31832885742188
} | 1 | V4Bi23O44 | general_inorganic | false | null | 1.1596 | 0.313195 | -1.49819 | false | [
"oxide"
] | null |
mp-1100934 | [
"O",
"V",
"Bi"
] | [
23,
23,
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 27 | 3 | [
[
0.84586101770401,
0.30671998858451843,
0.5026990175247192
],
[
0.3001370131969452,
0.3229140043258667,
0.011037999764084816
],
[
0.6558579802513123,
0.6654160022735596,
0.32814300060272217
],
[
0.1488170027732849,
0.7140790224075317,
0.8228660225868225
... | {
"a": 6.176394939422607,
"b": 6.339320182800293,
"c": 13.89598560333252,
"alpha": 81.7625961303711,
"beta": 80.82479095458984,
"gamma": 83.22554016113281
} | 1 | V2Bi8O17 | general_inorganic | false | null | 2.1408 | 0.102537 | -1.766916 | false | [
"oxide"
] | null |
mp-1100938 | [
"O",
"V",
"Ga"
] | [
23,
23,
23,
23,
23,
23,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.9944159984588623,
0.0012179999612271786,
0.9950889945030212
],
[
0.8215550184249878,
0.0028890001121908426,
0.6129630208015442
],
[
0.8355050086975098,
0.6405109763145447,
0.9568359851837158
],
[
0.419624000787735,
0.25852900743484497,
0.30586799979209... | {
"a": 5.080170631408691,
"b": 8.033079147338867,
"c": 8.342933654785156,
"alpha": 108.69474029541016,
"beta": 107.65100860595703,
"gamma": 89.34069061279297
} | 1 | V2GaO5 | general_inorganic | false | null | 0.8891 | 0.200491 | -2.246542 | false | [
"oxide"
] | null |
mp-1100939 | [
"O",
"V",
"Ni"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
28,
28,
28,
28,
28,
28,
28,
28,
28,
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,
... | 81 | 3 | [
[
0.1143999993801117,
0.3412010073661804,
0.07889500260353088
],
[
0.11461900174617767,
0.0075889998115599155,
0.4128510057926178
],
[
0.4098550081253052,
0.596310019493103,
0.7415980100631714
],
[
0.44941800832748413,
0.9881910085678101,
0.297583013772964... | {
"a": 4.878708362579346,
"b": 7.2482171058654785,
"c": 26.032928466796875,
"alpha": 86.20726776123047,
"beta": 88.51996612548828,
"gamma": 85.1971206665039
} | 1 | V2NiO6 | general_inorganic | false | null | 1.6163 | 0.053077 | -2.062145 | false | [
"oxide"
] | null |
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