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-1098707 | [
"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 | [
[
0.6443904042243958,
0.14439038932323456,
0.8121336102485657
],
[
0.8556095957756042,
0.35560962557792664,
0.3121336102485657
],
[
0.8556095957756042,
0.6443904042243958,
0.8121336102485657
],
[
0.6443904042243958,
0.8556095957756042,
0.3121336102485657
... | {
"a": 17.0510196685791,
"b": 17.0510196685791,
"c": 14.43358325958252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | CeSe2 | general_inorganic | false | null | 1.0112 | 0.548626 | -1.390502 | false | null | null |
mp-1100783 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12,
12
] | 12 | 2 | [
[
0.16619421541690826,
0.33380579948425293,
0.5
],
[
0.33380579948425293,
0.16619421541690826,
0
],
[
0.16619421541690826,
0.6661942005157471,
0
],
[
0.33380579948425293,
0.8338057994842529,
0.5
],
[
0.6661942005157471,
0.8338057994842529,
... | {
"a": 8.692879676818848,
"b": 8.692879676818848,
"c": 7.109005451202393,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Sr2Mg | hard_negative | false | null | 0 | 0.060351 | 0.01527 | true | [
"metallic"
] | null |
mp-1101251 | [
"Pt",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
78,
78,
78,
78
] | 12 | 2 | [
[
0.6575000286102295,
0.8424999713897705,
0
],
[
0.6575000286102295,
0.1574999988079071,
0.5
],
[
0.3425000011920929,
0.1574999988079071,
0
],
[
0.3425000011920929,
0.8424999713897705,
0.5
],
[
0.1574999988079071,
0.3425000011920929,
0.5
... | {
"a": 7.3668999671936035,
"b": 7.3668999671936035,
"c": 5.6468400955200195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Tl2Pt | hard_negative | false | null | 0 | 0.069244 | -0.037055 | true | [
"metallic"
] | null |
mp-1105020 | [
"Co",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
27,
27,
27,
27
] | 28 | 2 | [
[
0.5972135066986084,
0.0972134992480278,
0.5
],
[
0.4027864933013916,
0.9027864933013916,
0.5
],
[
0.5972135066986084,
0.9027864933013916,
0
],
[
0.4027864933013916,
0.0972134992480278,
0
],
[
0.214198499917984,
0.09762749820947647,
0.5
... | {
"a": 10.556983947753906,
"b": 10.556983947753906,
"c": 5.18809700012207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Pu6Co | hard_negative | false | null | 0 | 0.564794 | 0.543429 | true | [
"metallic"
] | null |
mp-1105285 | [
"V",
"Ge"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.5748685002326965,
0.7285894751548767,
0.5
],
[
0.42513149976730347,
0.2714104950428009,
0.5
],
[
0.5748685002326965,
0.2714104950428009,
0
],
[
0.42513149976730347,
0.7285894751548767,
0
],
[
0.7714105248451233,
0.07486850023269653,
0
... | {
"a": 9.575752258300781,
"b": 9.575752258300781,
"c": 4.8530659675598145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | V5Ge3 | hard_negative | false | null | 0 | 0 | -0.370239 | true | [
"metallic"
] | null |
mp-1105464 | [
"Fe",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
26,
26,
26,
26
] | 28 | 2 | [
[
0.9016764760017395,
0.4016765058040619,
0
],
[
0.09832350164651871,
0.5983235239982605,
0
],
[
0.9016764760017395,
0.5983235239982605,
0.5
],
[
0.09832350164651871,
0.4016765058040619,
0.5
],
[
0.7205169796943665,
0.5904120206832886,
0
... | {
"a": 10.182964324951172,
"b": 10.182964324951172,
"c": 5.68625020980835,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Pu6Fe | hard_negative | false | null | 0 | 0.487438 | 0.487438 | true | [
"metallic"
] | null |
mp-1105651 | [
"Ca",
"Pt"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 32 | 2 | [
[
0.21101248264312744,
0.083058662712574,
0
],
[
0.7889875173568726,
0.9169413447380066,
0
],
[
0.7889875173568726,
0.083058662712574,
0.5
],
[
0.21101248264312744,
0.9169413447380066,
0.5
],
[
0.5830586552619934,
0.28898751735687256,
0.5
... | {
"a": 11.432774543762207,
"b": 11.432774543762207,
"c": 5.957046985626221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ca5Pt3 | hard_negative | false | null | 0 | 0.029013 | -0.843486 | true | [
"metallic"
] | null |
mp-1105755 | [
"Nd",
"Tl"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 32 | 2 | [
[
0.08610749989748001,
0.21741950511932373,
0.5
],
[
0.9138925075531006,
0.7825804948806763,
0.5
],
[
0.08610749989748001,
0.7825804948806763,
0
],
[
0.9138925075531006,
0.21741950511932373,
0
],
[
0.28258049488067627,
0.5861074924468994,
0... | {
"a": 12.602540016174316,
"b": 12.602540016174316,
"c": 6.358232021331787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Nd5Tl3 | hard_negative | false | null | 0 | 0 | -0.315518 | true | [
"metallic"
] | null |
mp-1105764 | [
"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
] | 32 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.17820149660110474,
0.6782014966011047,
0.35397249460220337
],
[
0.8217985033988953,
0.32179850339889526,
0.35397249460220337
],
[
0.32179850339889526,
0.17820149660110474,
0.35397249460220337
],
[
... | {
"a": 7.893192768096924,
"b": 7.893192768096924,
"c": 13.959172248840332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Pr5Si3 | hard_negative | false | null | 0 | 0.000643 | -0.536271 | true | [
"metallic"
] | null |
mp-1105771 | [
"Tb",
"Tl"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 32 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.6621155142784119,
0.16211549937725067,
0.3489615023136139
],
[
0.33788448572158813,
0.8378844857215881,
0.3489615023136139
],
[
0.8378844857215881,
0.6621155142784119,
0.3489615023136139
],
[
0.... | {
"a": 8.095586776733398,
"b": 8.095586776733398,
"c": 14.565374374389648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Tb5Tl3 | hard_negative | false | null | 0 | 0.027826 | -0.275689 | true | [
"metallic"
] | null |
mp-1105805 | [
"Ga",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
[
0.5840610265731812,
0.7223650217056274,
0.5
],
[
0.41593900322914124,
0.27763500809669495,
0.5
],
[
0.5840610265731812,
0.27763500809669495,
0
],
[
0.41593900322914124,
0.7223650217056274,
0
],
[
0.7776349782943726,
0.08406099677085876,
0... | {
"a": 12.45672607421875,
"b": 12.45672607421875,
"c": 5.818544864654541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Pr5Ga3 | hard_negative | false | null | 0 | 0.015736 | -0.509489 | true | [
"metallic"
] | null |
mp-1105936 | [
"Si",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
0.17276549339294434,
0.6727654933929443,
0.5
],
[
0.8272345066070557,
0.32723450660705566,
0.5
],
[
0.17276549339294434,
0.32723450660705566,
0
],
[
0.8272345066070557,
0.6727654933929443,
0
],
[
0,
0,
0.25
],
[
0,
0,
0.75... | {
"a": 9.271424293518066,
"b": 9.271424293518066,
"c": 4.7097039222717285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Cr3Si5 | hard_negative | false | null | 0 | 0.529167 | 0.283632 | true | [
"metallic"
] | null |
mp-1105948 | [
"Sn",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.17333850264549255,
0.6733384728431702,
0.3441775143146515
],
[
0.8266615271568298,
0.32666149735450745,
0.3441775143146515
],
[
0.32666149735450745,
0.17333850264549255,
0.3441775143146515
],
[
... | {
"a": 8.339434623718262,
"b": 8.339434623718262,
"c": 13.620389938354492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ce5Sn3 | hard_negative | false | null | 0 | 0.025248 | -0.504619 | true | [
"metallic"
] | null |
mp-1105959 | [
"Si",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
0.5732020139694214,
0.7234650254249573,
0.5
],
[
0.4267979860305786,
0.2765350043773651,
0.5
],
[
0.5732020139694214,
0.2765350043773651,
0
],
[
0.4267979860305786,
0.7234650254249573,
0
],
[
0.7765349745750427,
0.07320199906826019,
0
]... | {
"a": 9.464900016784668,
"b": 9.464900016784668,
"c": 4.954042911529541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Re5Si3 | hard_negative | false | null | 0 | 0.158302 | -0.063528 | true | [
"metallic"
] | null |
mp-1106120 | [
"Sr",
"Tl"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 32 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.17046399414539337,
0.6704639792442322,
0.3543440103530884
],
[
0.8295360207557678,
0.32953599095344543,
0.3543440103530884
],
[
0.32953599095344543,
0.17046399414539337,
0.3543440103530884
],
[
... | {
"a": 8.991735458374023,
"b": 8.991735458374023,
"c": 15.816617965698242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Sr5Tl3 | hard_negative | false | null | 0 | 0.001376 | -0.369173 | true | [
"metallic"
] | null |
mp-1106252 | [
"Ga",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6745744347572327,
0.17457440495491028,
0.3512057960033417
],
[
0.3254255950450897,
0.8254255652427673,
0.3512057960033417
],
[
0.8254255652427673,
0.6745744347572327,
0.3512057960033417
],
[
0.17457... | {
"a": 7.876954555511475,
"b": 7.876954555511475,
"c": 14.555686950683594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Nd5Ga3 | hard_negative | false | null | 0 | 0.008376 | -0.530081 | true | [
"metallic"
] | null |
mp-1113 | [
"B",
"W"
] | [
5,
5,
5,
5,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
0.6703068614006042,
0.8296931385993958,
0
],
[
0.8296931385993958,
0.32969310879707336,
0
],
[
0.8296931385993958,
0.6703068614006042,
... | {
"a": 5.567168235778809,
"b": 5.567168235778809,
"c": 4.765879154205322,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | BW2 | hard_negative | false | null | 0 | 0 | -0.245683 | true | [
"metallic"
] | null |
mp-1120757 | [
"V",
"Bi"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
0.4217660129070282,
0.22564299404621124,
0
],
[
0.5782340168952942,
0.77435702085495,
0
],
[
0.72564297914505,
0.078234001994133,
0.5
],
[
0.27435699105262756,
0.9217659831047058,
0.5
],
[
0.5782340168952942,
0.22564299404621124,
0.5
],... | {
"a": 10.545382499694824,
"b": 10.545382499694824,
"c": 5.682332992553711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | V5Bi3 | hard_negative | false | null | 0 | 0.448036 | 0.448036 | true | [
"metallic"
] | null |
mp-11278 | [
"Be",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
4,
4,
4,
4
] | 12 | 2 | [
[
0.339799702167511,
0.16020028293132782,
0
],
[
0.660200297832489,
0.16020028293132782,
0.5
],
[
0.339799702167511,
0.839799702167511,
0.5
],
[
0.660200297832489,
0.839799702167511,
0
],
[
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[... | {
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} | 140 | Ta2Be | hard_negative | false | null | 0 | 0 | -0.154192 | true | [
"metallic"
] | null |
mp-1148 | [
"Pd",
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90,
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90,
90,
90,
90,
90,
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46,
46,
46
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} | 140 | Th2Pd | hard_negative | false | null | 0 | 0.000065 | -0.519101 | true | [
"metallic"
] | null |
mp-1159 | [
"Fe",
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40,
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26
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} | 140 | Zr2Fe | hard_negative | false | null | 0 | 0.004575 | -0.139135 | true | [
"metallic"
] | null |
mp-1185791 | [
"Mg",
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} | 140 | Mg2Ni | hard_negative | false | null | 0 | 0.00191 | -0.151124 | true | [
"metallic"
] | null |
mp-1186834 | [
"Mg",
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} | 140 | Rb2Mg | hard_negative | false | null | 0 | 0.178602 | 0.178602 | true | [
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mp-1188102 | [
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} | 140 | V5Si3 | hard_negative | false | null | 0 | 0.03415 | -0.576457 | true | [
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mp-1188153 | [
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} | 140 | Ti5Ga3 | hard_negative | false | null | 0 | 0 | -0.425657 | true | [
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mp-1188207 | [
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} | 140 | Zr3W5 | hard_negative | false | null | 0 | 0.578787 | 0.447911 | true | [
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mp-1188215 | [
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} | 140 | Nb5Ge3 | hard_negative | false | null | 0 | 0 | -0.479978 | true | [
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mp-1188287 | [
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} | 140 | Pu5Pb3 | hard_negative | false | null | 0 | 0.468256 | 0.441848 | true | [
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mp-1188342 | [
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} | 140 | Tb5Ga3 | hard_negative | false | null | 0 | 0.014743 | -0.587619 | true | [
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mp-1188350 | [
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} | 140 | Yb5Sn3 | hard_negative | false | null | 0 | 0 | -0.720103 | true | [
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mp-1188446 | [
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} | 140 | Sm5Tl3 | hard_negative | false | null | 0 | 0 | -0.313254 | true | [
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] | null |
mp-1188462 | [
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} | 140 | Ta5Ga3 | hard_negative | false | null | 0 | 0.014918 | -0.318712 | true | [
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] | null |
mp-1188565 | [
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} | 140 | In5Sb3 | hard_negative | false | null | 0 | 0.121146 | -0.05737 | true | [
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] | null |
mp-1188836 | [
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} | 140 | V5B3 | hard_negative | false | null | 0 | 0.057915 | -0.670512 | true | [
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] | null |
mp-1188934 | [
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} | 140 | Eu5Ge3 | hard_negative | false | null | 0 | 0 | -0.740883 | true | [
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] | null |
mp-1189085 | [
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} | 140 | Er5Tl3 | hard_negative | false | null | 0 | 0.019429 | -0.269575 | true | [
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mp-1189187 | [
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} | 140 | Nb3Ge | hard_negative | false | null | 0 | 0.163569 | -0.156416 | true | [
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mp-1189395 | [
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[
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} | 140 | Dy5Tl3 | hard_negative | false | null | 0 | 0.019272 | -0.422672 | true | [
"metallic"
] | null |
mp-1189525 | [
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} | 140 | U3Se5 | hard_negative | false | null | 0 | 0.146199 | -1.320177 | true | [
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mp-1189576 | [
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} | 140 | Ge3W5 | hard_negative | false | null | 0 | 0.189102 | 0.189102 | true | [
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mp-1189750 | [
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} | 140 | Ho5In3 | hard_negative | false | null | 0 | 0 | -0.366502 | true | [
"metallic"
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mp-1189767 | [
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... | {
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} | 140 | La5Tl3 | hard_negative | false | null | 0 | 0 | -0.346893 | true | [
"metallic"
] | null |
mp-1189870 | [
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} | 140 | Ca5Ga3 | hard_negative | false | null | 0 | 0.000224 | -0.429381 | true | [
"metallic"
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mp-1190042 | [
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} | 140 | U3S5 | hard_negative | false | null | 0 | 0.159045 | -1.74983 | true | [
"sulfide",
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mp-1190061 | [
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} | 140 | Eu5Si3 | hard_negative | false | null | 0 | 0 | -0.58592 | true | [
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mp-1195872 | [
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} | 140 | Sm3Ga2 | hard_negative | false | null | 0.0163 | 0 | -0.600052 | false | null | null |
mp-1196567 | [
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... | 140 | 2 | [
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} | 140 | Er3Ir2 | hard_negative | false | null | 0 | 0.019319 | -0.852773 | true | [
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mp-1196999 | [
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} | 140 | Y3Rh2 | hard_negative | false | null | 0 | 0 | -0.710225 | true | [
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mp-1197194 | [
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... | 80 | 2 | [
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0.5... | {
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} | 140 | Ho3Ga2 | hard_negative | false | null | 0.0276 | 0 | -0.531983 | false | null | null |
mp-1197692 | [
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... | 80 | 2 | [
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0.... | {
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} | 140 | Tb3Ga2 | hard_negative | false | null | 0.0168 | 0 | -0.642519 | false | null | null |
mp-1198319 | [
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... | 140 | 2 | [
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} | 140 | Ho3Ir2 | hard_negative | false | null | 0 | 0.017081 | -0.820608 | true | [
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mp-1198546 | [
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... | 80 | 2 | [
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0... | {
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} | 140 | Er3Ga2 | hard_negative | false | null | 0.0025 | 0 | -0.64177 | false | null | null |
mp-1198700 | [
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... | 140 | 2 | [
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} | 140 | Tb3Ir2 | hard_negative | false | null | 0 | 0.010391 | -0.779558 | true | [
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mp-1198715 | [
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... | 140 | 2 | [
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} | 140 | Er3Rh2 | hard_negative | false | null | 0 | 0 | -0.807489 | true | [
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] | null |
mp-1199315 | [
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... | 80 | 2 | [
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[
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0.5
... | {
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"alpha": 90,
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} | 140 | Lu3Ga2 | hard_negative | false | null | 0.0265 | 0 | -0.640538 | false | null | null |
mp-1200753 | [
"Rh",
"Ho"
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67,
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... | 140 | 2 | [
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[
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} | 140 | Ho3Rh2 | hard_negative | false | null | 0 | 0 | -0.777819 | true | [
"metallic"
] | null |
mp-1202141 | [
"Ga",
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... | 80 | 2 | [
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[
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"alpha": 90,
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} | 140 | Tm3Ga2 | hard_negative | false | null | 0 | 0 | -0.646101 | true | [
"metallic"
] | null |
mp-1202922 | [
"Rh",
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... | 140 | 2 | [
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[
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} | 140 | Tb3Rh2 | hard_negative | false | null | 0 | 0 | -0.743649 | true | [
"metallic"
] | null |
mp-1203103 | [
"Ga",
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... | 80 | 2 | [
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"alpha": 90,
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} | 140 | Nd3Ga2 | hard_negative | false | null | 0 | 0 | -0.574133 | true | [
"metallic"
] | null |
mp-1204219 | [
"Dy",
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... | 140 | 2 | [
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} | 140 | Dy3Ir2 | hard_negative | false | null | 0 | 0.008753 | -0.799615 | true | [
"metallic"
] | null |
mp-1204272 | [
"Y",
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... | 140 | 2 | [
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} | 140 | Y3Ir2 | hard_negative | false | null | 0 | 0.016821 | -0.745167 | true | [
"metallic"
] | null |
mp-1204352 | [
"Ga",
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... | 80 | 2 | [
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"alpha": 90,
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} | 140 | Y3Ga2 | hard_negative | false | null | 0 | 0 | -0.548185 | true | [
"metallic"
] | null |
mp-1205197 | [
"Ga",
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... | 80 | 2 | [
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"alpha": 90,
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} | 140 | Dy3Ga2 | hard_negative | false | null | 0.0057 | 0 | -0.644039 | false | null | null |
mp-1205201 | [
"Rh",
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] | [
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... | 140 | 2 | [
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[
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"alpha": 90,
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} | 140 | Dy3Rh2 | hard_negative | false | null | 0 | 0 | -0.759682 | true | [
"metallic"
] | null |
mp-1212214 | [
"Ho",
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67,
81,
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81,
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81
] | 32 | 2 | [
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[
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"alpha": 90,
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} | 140 | Ho5Tl3 | hard_negative | false | null | 0 | 0.020055 | -0.415783 | true | [
"metallic"
] | null |
mp-1214016 | [
"Ca",
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50,
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50
] | 32 | 2 | [
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[
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"alpha": 90,
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} | 140 | Ca5Sn3 | hard_negative | false | null | 0 | 0.007841 | -0.64571 | true | [
"metallic"
] | null |
mp-1219422 | [
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... | 80 | 2 | [
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"alpha": 90,
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} | 140 | Sc7As3 | hard_negative | false | null | 0 | 0 | -0.986023 | true | [
"metallic"
] | null |
mp-1245797 | [
"Cu",
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] | [
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33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
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[
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... | {
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"c": 5.294059753417969,
"alpha": 90,
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"gamma": 90
} | 140 | CuAs2 | hard_negative | false | null | 0 | 0.236505 | 0.236505 | true | [
"metallic"
] | null |
mp-1247737 | [
"Fe",
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26
] | 40 | 2 | [
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[
... | {
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"alpha": 90,
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"gamma": 90
} | 140 | LaFe9 | hard_negative | false | null | 0 | 0.215011 | 0.215011 | true | [
"metallic"
] | null |
mp-1271079 | [
"F",
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] | 32 | 2 | [
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[
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0.8... | {
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"alpha": 90,
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} | 140 | CoF3 | general_inorganic | false | null | 1.6435 | 0 | -2.150929 | false | [
"halide"
] | null |
mp-12772 | [
"Al",
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] | [
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72,
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72,
72,
72,
72,
13,
13,
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13
] | 12 | 2 | [
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[
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0... | {
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"alpha": 90,
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"gamma": 90
} | 140 | Hf2Al | hard_negative | false | null | 0 | 0.037185 | -0.310079 | true | [
"metallic"
] | null |
mp-12773 | [
"Al",
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] | [
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40,
40,
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40,
13,
13,
13,
13
] | 12 | 2 | [
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[
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0.15140117704868317,
0.5
],
[
0.848598837852478,
0.651401162147522,
0.5
],
[... | {
"a": 6.846888065338135,
"b": 6.846888065338135,
"c": 5.377033233642578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Zr2Al | hard_negative | false | null | 0 | 0.043625 | -0.368385 | true | [
"metallic"
] | null |
mp-1278 | [
"Si",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
14,
14,
14,
14
] | 12 | 2 | [
[
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0.15798701345920563,
0.5
],
[
0.6579869985580444,
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0
],
[
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0
],
[
0.3420129716396332,
0.8420130014419556,
0.5
],
[
0.15798701345920563,
0.6579869985580444,
0
... | {
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"b": 6.619433879852295,
"c": 5.314680099487305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Zr2Si | hard_negative | false | null | 0 | 0 | -0.83311 | true | [
"metallic"
] | null |
mp-13052 | [
"Si",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
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0
],
[
0.20643199980258942,
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0
],
[
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[
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0.5
],
[
0.4156099855899811,
0.2935679852962494,
0
... | {
"a": 12.564997673034668,
"b": 12.564997673034668,
"c": 6.502813816070557,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Sr5Si3 | hard_negative | false | null | 0 | 0.1046 | -0.351917 | true | [
"metallic"
] | null |
mp-13208 | [
"Mg",
"Pt"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
78,
78,
78,
78
] | 12 | 2 | [
[
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0
],
[
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0
],
[
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0.5
],
[
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0.8189286589622498,
0.5
],
[
0.18107135593891144,
0.31892862915992737,
0.... | {
"a": 6.303356647491455,
"b": 6.303356647491455,
"c": 5.632863998413086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Mg2Pt | hard_negative | false | null | 0 | 0 | -0.688233 | true | [
"metallic"
] | null |
mp-1332 | [
"Si",
"Mo"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
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42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32 | 2 | [
[
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0
],
[
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0.5
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0
],
[
0,
0,
0.25
],
[
0,
0,
0.75... | {
"a": 9.646049499511719,
"b": 9.646049499511719,
"c": 4.897116661071777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Si3Mo5 | hard_negative | false | null | 0 | 0 | -0.398961 | true | [
"metallic"
] | null |
mp-1363 | [
"Na",
"Au"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
79,
79,
79,
79
] | 12 | 2 | [
[
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0.5
],
[
0.6746927499771118,
0.8253072500228882,
0
],
[
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0.5
],
[
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0
],
[
0.8253072500228882,
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0
],
... | {
"a": 7.296892166137695,
"b": 7.296892166137695,
"c": 5.616950511932373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Na2Au | hard_negative | false | null | 0 | 0 | -0.297318 | true | [
"metallic"
] | null |
mp-13686 | [
"Si",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
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],
[
0.6663674712181091,
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],
[
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],
[
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0.3336324989795685,
0.1488152146339416... | {
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"b": 6.601226329803467,
"c": 11.927119255065918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Nb5Si3 | hard_negative | false | null | 0 | 0 | -0.723215 | true | [
"metallic"
] | null |
mp-1385977 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 2 | [
[
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[
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0
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[
0,
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[
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],
[
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],
[
0.8319435119628906,
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],
[
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"c": 10.163175582885742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | MnF4 | general_inorganic | false | null | 0.1808 | 0.33212 | -2.064413 | false | [
"halide"
] | null |
mp-1397055 | [
"F",
"Co"
] | [
27,
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 2 | [
[
0,
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0.5
],
[
0,
0.5,
0
],
[
0.5,
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0
],
[
0.5,
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[
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],
[
0.8395892977714539,
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],
[
0.16041070222854614... | {
"a": 5.396020889282227,
"b": 5.396020889282227,
"c": 9.736091613769531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | CoF4 | general_inorganic | false | null | 1.614 | 0.007735 | -1.713008 | false | [
"halide"
] | null |
mp-15617 | [
"B",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 32 | 2 | [
[
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],
[
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],
[
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],
[
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],
[
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],
[
0.82... | {
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"b": 5.410479545593262,
"c": 9.864100456237793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Cr5B3 | hard_negative | false | null | 0 | 0.041959 | -0.266114 | true | [
"metallic"
] | null |
mp-15809 | [
"B",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5
] | 12 | 2 | [
[
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[
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],
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],
[
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0.5
],
[
0.16564150154590607,
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0
... | {
"a": 5.11054801940918,
"b": 5.11054801940918,
"c": 4.243863582611084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Cr2B | hard_negative | false | null | 0 | 0.06717 | -0.206673 | true | [
"metallic"
] | null |
mp-16223 | [
"Te",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 32 | 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.... | {
"a": 13.190053939819336,
"b": 13.190053939819336,
"c": 6.222991943359375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | TlTe | hard_negative | false | null | 0 | 0.149599 | -0.319989 | true | [
"metallic"
] | null |
mp-1629 | [
"Au",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
79,
79,
79,
79
] | 12 | 2 | [
[
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0.5
],
[
0.3423784375190735,
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],
[
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],
[
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0
],
[
0.8423784375190735,
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],... | {
"a": 7.483076095581055,
"b": 7.483076095581055,
"c": 5.994884967803955,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Th2Au | hard_negative | false | null | 0 | 0 | -0.420564 | true | [
"metallic"
] | null |
mp-16315 | [
"Ge",
"Pt"
] | [
32,
32,
32,
32,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0,
0.5,
0.25
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[
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[
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[
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],
[
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[
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],
[
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0
],
[
0.1917268931865692,
0.6917268633842468,... | {
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"b": 5.534868240356445,
"c": 7.9908366203308105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | GePt3 | hard_negative | false | null | 0 | 0 | -0.322515 | true | [
"metallic"
] | null |
mp-16370 | [
"Ge",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
32,
32,
32,
32
] | 12 | 2 | [
[
0.1639133095741272,
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0
],
[
0.3360866904258728,
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0
],
[
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],
[
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0.5
],
[
0.6639133095741272,
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0.5
... | {
"a": 7.3989410400390625,
"b": 7.3989410400390625,
"c": 6.124232769012451,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Th2Ge | hard_negative | false | null | 0 | 0 | -0.640884 | true | [
"metallic"
] | null |
mp-1651 | [
"Al",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
13,
13,
13,
13
] | 12 | 2 | [
[
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0.5
],
[
0.6575151085853577,
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0
],
[
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0
],
[
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0.5
],
[
0.15751507878303528,
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0
... | {
"a": 7.698462009429932,
"b": 7.698462009429932,
"c": 5.7149810791015625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Th2Al | hard_negative | false | null | 0 | 0 | -0.262415 | true | [
"metallic"
] | null |
mp-16724 | [
"Al",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 32 | 2 | [
[
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],
[
0,
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],
[
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0.5
],
[
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0
],
[
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0
],
[
0.7194969058036804,
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... | {
"a": 11.114222526550293,
"b": 11.114222526550293,
"c": 5.365871429443359,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Zr5Al3 | hard_negative | false | null | 0 | 0.02274 | -0.435864 | true | [
"metallic"
] | null |
mp-17094 | [
"Ge",
"Mo"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32 | 2 | [
[
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],
[
0,
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],
[
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],
[
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],
[
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],
[
0.33200886845588684,
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0... | {
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"b": 9.848478317260742,
"c": 4.963654518127441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ge3Mo5 | hard_negative | false | null | 0 | 0.04251 | -0.111208 | true | [
"metallic"
] | null |
mp-1726 | [
"O",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
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[
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[
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[
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],
[
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],
[
0.2506769895553589,
0.066344998776... | {
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"b": 8.834646224975586,
"c": 7.233230113983154,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | KO3 | general_inorganic | false | null | 0.4127 | 0.097025 | -0.651056 | false | [
"oxide"
] | null |
mp-17325 | [
"Sn",
"Ba"
] | [
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56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
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56,
56,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 2 | [
[
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],
[
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],
[
0,
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],
[
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],
[
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],
[
... | {
"a": 9.085736274719238,
"b": 9.085736274719238,
"c": 17.271677017211914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ba5Sn3 | hard_negative | false | null | 0 | 0.011262 | -0.620259 | true | [
"metallic"
] | null |
mp-174 | [
"Te",
"Tl"
] | [
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81,
81,
81,
81,
81,
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81,
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52,
52,
52,
52,
52,
52,
52
] | 32 | 2 | [
[
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],
[
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],
[
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[
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],
[
0.14810694754123688,
0.35189303755760193,
0.3425021767616272
],
[
0.64810... | {
"a": 9.051522254943848,
"b": 9.051522254943848,
"c": 12.856804847717285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Tl5Te3 | hard_negative | false | null | 0 | 0.010876 | -0.432766 | true | [
"metallic"
] | null |
mp-17593 | [
"Ge",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.8391808271408081,
0.6608191728591919,
0.3462364673614502
],
[
0.6608191728591919,
0.1608191728591919,
0.3462364673614502
],
[
0.3391808271408081,
0.8391808271408081,
0.3462364673614502
],
[
0.8391808271408081,
0.3391808271408081,
0.1537635177373886
]... | {
"a": 6.634835720062256,
"b": 6.634835720062256,
"c": 12.016876220703125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ta5Ge3 | hard_negative | false | null | 0 | 0 | -0.409934 | true | [
"metallic"
] | null |
mp-17720 | [
"Sr",
"Sn"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 2 | [
[
0.17836901545524597,
0.6783689856529236,
0.13997900485992432
],
[
0.32163098454475403,
0.17836901545524597,
0.13997900485992432
],
[
0.6783689856529236,
0.8216310143470764,
0.13997900485992432
],
[
0.17836901545524597,
0.32163098454475403,
0.360020995140... | {
"a": 8.604792594909668,
"b": 8.604792594909668,
"c": 16.480663299560547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Sr5Sn3 | hard_negative | false | null | 0 | 0.003021 | -0.737352 | true | [
"metallic"
] | null |
mp-17757 | [
"Ge",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.8211307525634766,
0.6788692474365234,
0.36022061109542847
],
[
0.6788692474365234,
0.17886924743652344,
0.36022061109542847
],
[
0.32113075256347656,
0.8211307525634766,
0.36022061109542847
],
[
0.8211307525634766,
0.32113075256347656,
0.13977938890457... | {
"a": 8.145255088806152,
"b": 8.145255088806152,
"c": 15.845251083374023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Sr5Ge3 | hard_negative | false | null | 0 | 0.005282 | -0.635959 | true | [
"metallic"
] | null |
mp-1836 | [
"Se",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.176817387342453,
0.6768173575401... | {
"a": 8.154178619384766,
"b": 8.154178619384766,
"c": 7.078824996948242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | TlSe | general_inorganic | false | null | 0.198 | 0 | -0.373153 | false | null | null |
mp-1841 | [
"Si",
"Ir"
] | [
14,
14,
14,
14,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 16 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.1840122789144516,
0.6840122938156128,
0
],
[
0.3159877061843872,
0.1840122789144516,... | {
"a": 5.254073143005371,
"b": 5.254073143005371,
"c": 7.9911346435546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | SiIr3 | hard_negative | false | null | 0 | 0 | -0.404168 | true | [
"metallic"
] | null |
mp-1867 | [
"Ni",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
28,
28,
28,
28
] | 12 | 2 | [
[
0.6590092182159424,
0.15900921821594238,
0.5
],
[
0.6590092182159424,
0.8409907817840576,
0
],
[
0.3409907817840576,
0.15900921821594238,
0
],
[
0.3409907817840576,
0.8409907817840576,
0.5
],
[
0.15900921821594238,
0.6590092182159424,
0
... | {
"a": 6.196194648742676,
"b": 6.196194648742676,
"c": 4.83922004699707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ta2Ni | hard_negative | false | null | 0 | 0 | -0.238483 | true | [
"metallic"
] | null |
mp-1884 | [
"Ca",
"Ge"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.17918869853019714,
0.6791886687278748,
0.13902711868286133
],
[
0.32081130146980286,
0.17918869853019714,
0.13902711868286133
],
[
0.6791886687278748,
0.8208113312721252,
0.13902711868286133
],
[
0.... | {
"a": 7.708946228027344,
"b": 7.708946228027344,
"c": 14.795166015625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ca5Ge3 | hard_negative | false | null | 0 | 0.001822 | -0.722312 | true | [
"metallic"
] | null |
mp-1915 | [
"B",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5
] | 12 | 2 | [
[
0.16755123436450958,
0.6675512194633484,
0.5
],
[
0.16755123436450958,
0.3324487805366516,
0
],
[
0.3324487805366516,
0.8324487805366516,
0
],
[
0.3324487805366516,
0.16755123436450958,
0.5
],
[
0.6675512194633484,
0.16755123436450958,
0
... | {
"a": 5.091390132904053,
"b": 5.091390132904053,
"c": 4.230264663696289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Fe2B | hard_negative | false | null | 0 | 0 | -0.307493 | true | [
"metallic"
] | null |
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