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-1198083 | [
"Ge",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 2 | [
[
0.4759010076522827,
0.3217970132827759,
0.09980600327253342
],
[
0.9759010076522827,
0.17820300161838531,
0.400193989276886
],
[
0.5240989923477173,
0.6782029867172241,
0.599806010723114
],
[
0.024098999798297882,
0.8217970132827759,
0.900193989276886
... | {
"a": 7.737264156341553,
"b": 7.838965892791748,
"c": 14.933135986328125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Gd5Ge4 | hard_negative | false | null | 0 | 0 | -0.841159 | true | [
"metallic"
] | null |
mp-1198122 | [
"Ge",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
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,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 52 | 2 | [
[
0.5287829637527466,
0.31972992420196533,
0.16230082511901855
],
[
0.028782980516552925,
0.18027007579803467,
0.33769917488098145
],
[
0.47121700644493103,
0.6802700757980347,
0.6623008251190186
],
[
0.9712170362472534,
0.8197299242019653,
0.8376991748809... | {
"a": 7.838614463806152,
"b": 8.612466812133789,
"c": 23.75179672241211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr7Ge6 | hard_negative | false | null | 0 | 0.014508 | -0.669863 | true | [
"metallic"
] | null |
mp-1198128 | [
"Sn",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 36 | 2 | [
[
0.6327450275421143,
0.1657239943742752,
0.6208760142326355
],
[
0.13274499773979187,
0.3342759907245636,
0.8791239857673645
],
[
0.36725500226020813,
0.834276020526886,
0.1208759993314743
],
[
0.8672549724578857,
0.665723979473114,
0.3791239857673645
]... | {
"a": 8.189220428466797,
"b": 8.364556312561035,
"c": 15.883321762084961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sm5Sn4 | hard_negative | false | null | 0 | 0 | -0.754435 | true | [
"metallic"
] | null |
mp-1198474 | [
"Dy",
"Bi"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
0.8106167912483215,
0.5622817277908325,
0.06478022783994675
],
[
0.6893832087516785,
0.9377182722091675,
0.5647802352905273
],
[
0.18938317894935608,
0.06228173151612282,
0.9352197647094727
],
[
0.3106168210506439,
0.4377182722091675,
0.43521976470947266... | {
"a": 8.267643928527832,
"b": 9.44253921508789,
"c": 12.040693283081055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy5Bi3 | hard_negative | false | null | 0 | 0.003816 | -0.818283 | true | [
"metallic"
] | null |
mp-1198545 | [
"N",
"Cu"
] | [
29,
29,
29,
29,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 36 | 2 | [
[
0.7298840284347534,
0.25,
0.13885900378227234
],
[
0.22988399863243103,
0.25,
0.36114099621772766
],
[
0.27011600136756897,
0.75,
0.86114102602005
],
[
0.7701159715652466,
0.75,
0.63885897397995
],
[
0.8449500203132629,
0.25,
0.2805249989... | {
"a": 6.7381391525268555,
"b": 7.6281208992004395,
"c": 12.360767364501953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CuN8 | general_inorganic | false | null | 0.4255 | 1.565469 | 1.565469 | false | null | null |
mp-1198576 | [
"Sn",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 36 | 2 | [
[
0.6204032897949219,
0.16002283990383148,
0.6194815635681152
],
[
0.12040328234434128,
0.3399771451950073,
0.8805184364318848
],
[
0.3795967102050781,
0.8399771451950073,
0.11948154121637344
],
[
0.8795967102050781,
0.6600228548049927,
0.38051846623420715... | {
"a": 8.0957612991333,
"b": 8.172924995422363,
"c": 15.503986358642578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb5Sn4 | hard_negative | false | null | 0 | 0 | -0.742866 | true | [
"metallic"
] | null |
mp-1198601 | [
"Tb",
"Bi"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
0.8104479908943176,
0.5616156458854675,
0.9346243739128113
],
[
0.6895520091056824,
0.9383843541145325,
0.4346243739128113
],
[
0.18955199420452118,
0.061615630984306335,
0.06537561863660812
],
[
0.31044802069664,
0.43838438391685486,
0.5653756260871887
... | {
"a": 8.303142547607422,
"b": 9.492030143737793,
"c": 12.120160102844238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb5Bi3 | hard_negative | false | null | 0 | 0.006227 | -0.843131 | true | [
"metallic"
] | null |
mp-1198681 | [
"Pr",
"Pb"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 36 | 2 | [
[
0.6185083389282227,
0.6580246090888977,
0.11724213510751724
],
[
0.11850834637880325,
0.8419753909111023,
0.38275787234306335
],
[
0.38149166107177734,
0.3419754207134247,
0.617242157459259
],
[
0.8814916610717773,
0.15802457928657532,
0.882757842540741
... | {
"a": 8.524422645568848,
"b": 8.61690902709961,
"c": 16.23602867126465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pr5Pb4 | hard_negative | false | null | 0 | 0 | -0.774707 | true | [
"metallic"
] | null |
mp-1198692 | [
"Ti",
"Ge"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 2 | [
[
0.8264173865318298,
0.4966028332710266,
0.75
],
[
0.32641735672950745,
0.0033971599768847227,
0.75
],
[
0.17358262836933136,
0.5033971667289734,
0.25
],
[
0.6735826134681702,
0.9966028332710266,
0.25
],
[
0.649156928062439,
0.1660182476043701... | {
"a": 6.653958797454834,
"b": 6.758213520050049,
"c": 12.793391227722168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ti5Ge4 | hard_negative | false | null | 0 | 0 | -0.731553 | true | [
"metallic"
] | null |
mp-1198803 | [
"Sc",
"Ge"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 2 | [
[
0.6206650733947754,
0.16122370958328247,
0.6192582845687866
],
[
0.12066508829593658,
0.33877629041671753,
0.8807417154312134
],
[
0.3793348968029022,
0.8387762904167175,
0.11925826221704483
],
[
0.8793349266052246,
0.6612237095832825,
0.3807417452335357... | {
"a": 7.174164772033691,
"b": 7.23318338394165,
"c": 13.785696983337402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sc5Ge4 | hard_negative | false | null | 0 | 0 | -0.918586 | true | [
"metallic"
] | null |
mp-1198980 | [
"Tb",
"Pt"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 36 | 2 | [
[
0.15318304300308228,
0.16752515733242035,
0.8779997825622559
],
[
0.6531830430030823,
0.33247485756874084,
0.6220002174377441
],
[
0.8468169569969177,
0.8324748277664185,
0.37799975275993347
],
[
0.3468169569969177,
0.6675251722335815,
0.1220002323389053... | {
"a": 7.5100321769714355,
"b": 7.582551956176758,
"c": 14.606435775756836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb5Pt4 | hard_negative | false | null | 0 | 0.010965 | -1.268978 | true | [
"metallic"
] | null |
mp-1198999 | [
"Ho",
"Pt"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 36 | 2 | [
[
0.6562151312828064,
0.16730046272277832,
0.6222158670425415
],
[
0.1562151312828064,
0.3326995372772217,
0.8777841329574585
],
[
0.3437848687171936,
0.8326995372772217,
0.12221583724021912
],
[
0.8437848687171936,
0.6673004627227783,
0.3777841627597809
... | {
"a": 7.449118137359619,
"b": 7.530716896057129,
"c": 14.431051254272461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ho5Pt4 | hard_negative | false | null | 0 | 0.006416 | -1.298443 | true | [
"metallic"
] | null |
mp-1199085 | [
"P",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 2 | [
[
0.028462745249271393,
0.6953583359718323,
0.16274788975715637
],
[
0.5284627676010132,
0.8046416640281677,
0.33725211024284363
],
[
0.9715372323989868,
0.3046416938304901,
0.6627479195594788
],
[
0.4715372622013092,
0.19535832107067108,
0.837252080440521... | {
"a": 4.895524978637695,
"b": 5.91757869720459,
"c": 16.98935890197754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NiP | hard_negative | false | null | 0 | 0.027254 | -0.441672 | true | [
"metallic"
] | null |
mp-1199106 | [
"Tm",
"Pt"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 36 | 2 | [
[
0.65196293592453,
0.1673862189054489,
0.6225782036781311
],
[
0.15196296572685242,
0.3326137661933899,
0.8774217963218689
],
[
0.3480370342731476,
0.8326137661933899,
0.12257818877696991
],
[
0.84803706407547,
0.6673862338066101,
0.3774217963218689
],
... | {
"a": 7.374636173248291,
"b": 7.455493927001953,
"c": 14.319856643676758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tm5Pt4 | hard_negative | false | null | 0 | 0.001038 | -1.33138 | true | [
"metallic"
] | null |
mp-1199253 | [
"V",
"Ge"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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,
... | 76 | 2 | [
[
0.9914039969444275,
0.3633610010147095,
0.6746399998664856
],
[
0.5085960030555725,
0.8633610010147095,
0.8253600001335144
],
[
0.4914039969444275,
0.6366389989852905,
0.3253600001335144
],
[
0.008596000261604786,
0.13663899898529053,
0.1746399998664856
... | {
"a": 4.993173122406006,
"b": 13.36817741394043,
"c": 16.11812400817871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | V11Ge8 | hard_negative | false | null | 0 | 0 | -0.349275 | true | [
"metallic"
] | null |
mp-1199441 | [
"Sn",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 36 | 2 | [
[
0.6323800086975098,
0.1647080034017563,
0.6214150190353394
],
[
0.13237999379634857,
0.3352920114994049,
0.8785849809646606
],
[
0.36761999130249023,
0.8352919816970825,
0.12141499668359756
],
[
0.8676199913024902,
0.6647080183029175,
0.37858501076698303... | {
"a": 8.045520782470703,
"b": 8.149441719055176,
"c": 15.529183387756348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy5Sn4 | hard_negative | false | null | 0 | 0 | -0.7286 | true | [
"metallic"
] | null |
mp-1199467 | [
"Ge",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 2 | [
[
0.6260870695114136,
0.16099582612514496,
0.6188387870788574
],
[
0.12608705461025238,
0.33900415897369385,
0.8811612129211426
],
[
0.3739129304885864,
0.8390041589736938,
0.11883878707885742
],
[
0.8739129304885864,
0.6609958410263062,
0.3811612129211426... | {
"a": 7.364238262176514,
"b": 7.462032318115234,
"c": 14.169958114624023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Lu5Ge4 | hard_negative | false | null | 0 | 0 | -0.825896 | true | [
"metallic"
] | null |
mp-1199486 | [
"Si",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.5291017889976501,
0.3179386556148529,
0.4030150771141052
],
[
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[
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} | 62 | Gd5Si4 | hard_negative | false | null | 0 | 0 | -0.702355 | true | [
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mp-1199503 | [
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} | 62 | Y3In5 | hard_negative | false | null | 0 | 0.06456 | -0.550371 | true | [
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mp-1199847 | [
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} | 62 | Dy5Pb4 | hard_negative | false | null | 0 | 0 | -0.521967 | true | [
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mp-1199890 | [
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} | 62 | Y5Si4 | hard_negative | false | null | 0 | 0.011381 | -0.83617 | true | [
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mp-1200463 | [
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} | 62 | U3Te5 | hard_negative | false | null | 0 | 0.04542 | -1.086809 | true | [
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] | null |
mp-1200515 | [
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} | 62 | Tb5Si4 | hard_negative | false | null | 0 | 0.013435 | -0.830485 | true | [
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mp-1200672 | [
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} | 62 | Sm5Pb4 | hard_negative | false | null | 0 | 0 | -0.771726 | true | [
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mp-1200696 | [
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} | 62 | Ce5Ge4 | hard_negative | false | null | 0 | 0 | -0.706362 | true | [
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mp-1200767 | [
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} | 62 | Sc3Ga5 | hard_negative | false | null | 0 | 0 | -0.651485 | true | [
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] | null |
mp-1201296 | [
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} | 62 | Nd5Rh4 | hard_negative | false | null | 0 | 0 | -0.646781 | true | [
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] | null |
mp-1201625 | [
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} | 62 | Er5Bi3 | hard_negative | false | null | 0 | 0.004367 | -0.759463 | true | [
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mp-1201727 | [
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} | 62 | TiO2 | general_inorganic | false | null | 2.4439 | 0.066589 | -3.441467 | false | [
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mp-1201836 | [
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} | 62 | Ti5As3 | hard_negative | false | null | 0 | 0.022134 | -0.967756 | true | [
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] | null |
mp-1202228 | [
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} | 62 | Dy5Pt4 | hard_negative | false | null | 0 | 0.008831 | -1.284682 | true | [
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] | null |
mp-1202229 | [
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} | 62 | Sm5Bi3 | hard_negative | false | null | 0 | 0.024855 | -0.879079 | true | [
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] | null |
mp-1202267 | [
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... | {
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} | 62 | Lu5Pt4 | hard_negative | false | null | 0 | 0 | -1.353579 | true | [
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] | null |
mp-1202486 | [
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} | 62 | La7Ru3 | hard_negative | false | null | 0.0446 | 0 | -0.280802 | false | null | null |
mp-1202542 | [
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[
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} | 62 | Lu3Ga5 | hard_negative | false | null | 0 | 0 | -0.683086 | true | [
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] | null |
mp-1203353 | [
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... | {
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"b": 9.026430130004883,
"c": 17.707515716552734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr5Pb4 | hard_negative | false | null | 0 | 0.032815 | -0.664357 | true | [
"metallic"
] | null |
mp-1203494 | [
"Y",
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39,
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50,
50,
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50,
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50,
50,
50,
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50
] | 36 | 2 | [
[
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[
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[
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... | {
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"b": 8.169164657592773,
"c": 15.581036567687988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y5Sn4 | hard_negative | false | null | 0 | 0 | -0.755824 | true | [
"metallic"
] | null |
mp-1203497 | [
"Sr",
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] | [
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38,
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38,
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 36 | 2 | [
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[
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[
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[
0.8427540063858032,
0.6720690131187439,
0.3787800073623657
... | {
"a": 7.896371841430664,
"b": 8.223404884338379,
"c": 15.734105110168457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr5Pt4 | hard_negative | false | null | 0.0376 | 0.004042 | -0.808706 | false | null | null |
mp-1203932 | [
"Ho",
"Pb"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 36 | 2 | [
[
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[
0.12243799865245819,
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[
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0.11989499628543854
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[
0.8775619864463806,
0.6598820090293884,
0.38010498881340027... | {
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"b": 8.238245964050293,
"c": 15.66877555847168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ho5Pb4 | hard_negative | false | null | 0 | 0 | -0.503604 | true | [
"metallic"
] | null |
mp-1203966 | [
"Sr",
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] | [
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38,
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38,
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80,
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80,
80,
80,
80,
80,
80,
80,
80,
80,
... | 72 | 2 | [
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[
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[
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[
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[
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"b": 13.49580192565918,
"c": 27.350313186645508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrHg8 | hard_negative | false | null | 0 | 0.028153 | -0.164658 | true | [
"metallic"
] | null |
mp-1204528 | [
"Sn",
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] | [
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90,
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 36 | 2 | [
[
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[
0.12783899903297424,
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[
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0.12205900251865387
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[
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0.6624490022659302,
0.3779410123825073... | {
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"c": 15.849087715148926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Th5Sn4 | hard_negative | false | null | 0 | 0.052331 | -0.615718 | true | [
"metallic"
] | null |
mp-1204550 | [
"N",
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] | [
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73,
73,
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73,
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73,
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73,
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7,
7,
7,
7,
7,
7,
7,
7,
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7,
7,
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7
] | 32 | 2 | [
[
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0.4985339939594269,
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[
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[
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0.820972979068756... | {
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"b": 6.066921234130859,
"c": 9.42353343963623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ta3N5 | hard_negative | false | null | 0 | 0.189504 | -1.09723 | true | [
"metallic"
] | null |
mp-1204885 | [
"Tm",
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69,
69,
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69,
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82,
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 36 | 2 | [
[
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[
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[
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0.6591339707374573,
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... | {
"a": 8.126115798950195,
"b": 8.172957420349121,
"c": 15.545455932617188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tm5Pb4 | hard_negative | false | null | 0 | 0 | -0.469924 | true | [
"metallic"
] | null |
mp-1204902 | [
"Nd",
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] | [
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60,
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60,
60,
60,
60,
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 36 | 2 | [
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[
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[
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],
[
0.3841759264469147,
0.15803569555282593,
0.8828689455986023
... | {
"a": 8.459888458251953,
"b": 8.544816970825195,
"c": 16.11165428161621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nd5Pb4 | hard_negative | false | null | 0 | 0 | -0.781055 | true | [
"metallic"
] | null |
mp-1204965 | [
"Ge",
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] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
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32,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 52 | 2 | [
[
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[
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[
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0.6615729928016663
],
[
0.9636715650558472,
0.8175727725028992,
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"b": 9.095072746276855,
"c": 24.946439743041992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ba7Ge6 | hard_negative | false | null | 0 | 0.012294 | -0.559918 | true | [
"metallic"
] | null |
mp-1205092 | [
"N",
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] | [
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16,
16,
16,
16,
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16,
16,
16,
16,
16,
16,
7,
7,
7,
7,
7,
7,
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7
] | 32 | 2 | [
[
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[
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[
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[
0.7592849731445312,
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"c": 13.263216972351074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | S3N | general_inorganic | false | null | 0.5703 | 0.351278 | 0.351278 | false | [
"sulfide"
] | null |
mp-1205297 | [
"S",
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] | [
65,
65,
65,
65,
65,
65,
65,
65,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
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[
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[
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[
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[
0.25,
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0.7956944704... | {
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"c": 15.221444129943848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb2S3 | general_inorganic | false | null | 0.7331 | 0.005355 | -2.385328 | false | [
"sulfide"
] | null |
mp-1205407 | [
"Rh",
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] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
45,
45,
45,
45
] | 16 | 2 | [
[
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[
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[
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],
[
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]... | {
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"b": 7.230432510375977,
"c": 9.83427906036377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sm3Rh | hard_negative | false | null | 0 | 0 | -0.45507 | true | [
"metallic"
] | null |
mp-1205415 | [
"O",
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] | [
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26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
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8,
8,
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8
] | 20 | 2 | [
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[
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[
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[
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[
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[
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[
0.023499000817537308,
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... | {
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"c": 7.7742390632629395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Fe2O3 | general_inorganic | false | null | 1.0606 | 0.177344 | -1.529748 | false | [
"oxide"
] | null |
mp-1205450 | [
"Se",
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] | [
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94,
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94,
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94,
94,
94,
34,
34,
34,
34,
34,
34,
34,
34,
34,
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34
] | 20 | 2 | [
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[
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[
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[
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],
[
0.75,
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0.6888908147... | {
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"b": 11.20312786102295,
"c": 11.307591438293457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pu2Se3 | hard_negative | false | null | 0 | 0 | -1.990733 | true | [
"metallic"
] | null |
mp-1207599 | [
"Si",
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] | [
70,
70,
70,
70,
70,
70,
70,
70,
14,
14,
14,
14
] | 12 | 2 | [
[
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[
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[
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],
[
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],
[
0.25,
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0.66991... | {
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"c": 8.980487823486328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Yb2Si | hard_negative | false | null | 0.0503 | 0.109306 | -0.603414 | false | null | null |
mp-1207777 | [
"Y",
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] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
46,
46,
46,
46
] | 16 | 2 | [
[
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[
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[
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0.75
],
[
0.6773453950881958,
0.17548730969429016... | {
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"c": 9.875502586364746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y3Pd | hard_negative | false | null | 0 | 0 | -0.483205 | true | [
"metallic"
] | null |
mp-1207780 | [
"Y",
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] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
45,
45,
45,
45
] | 16 | 2 | [
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],
[
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0.25
],
[
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"b": 7.15515661239624,
"c": 9.593928337097168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y3Rh | hard_negative | false | null | 0 | 0 | -0.475222 | true | [
"metallic"
] | null |
mp-1207781 | [
"Y",
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] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
44,
44,
44,
44
] | 16 | 2 | [
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[
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],
[
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0.25
],
[
0.17068858444690704,
0.174561336636543... | {
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"b": 7.32889461517334,
"c": 9.209273338317871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y3Ru | hard_negative | false | null | 0 | 0 | -0.274124 | true | [
"metallic"
] | null |
mp-1207785 | [
"Y",
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] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
77,
77,
77,
77
] | 16 | 2 | [
[
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0.25
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[
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[
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0.75
],
[
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0.25
],
[
0.17675845324993134,
0.17409400641918182... | {
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"b": 7.261378288269043,
"c": 9.284592628479004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y3Ir | hard_negative | false | null | 0 | 0 | -0.536855 | true | [
"metallic"
] | null |
mp-1207789 | [
"Y",
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] | [
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39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.3292931318283081,
0.75,
0.7259378433227539
],
[
0.6707068681716919,
0.25,
0.2740621566772461
],
[
0.8292931318283081,
0.25,
0.7740621566772461
],
[
0.1707068532705307,
0.75,
0.2259378433227539
],
[
0.6903749108314514,
0.5571441650390625,
... | {
"a": 8.157711029052734,
"b": 9.287135124206543,
"c": 11.974509239196777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y5Sb3 | hard_negative | false | null | 0 | 0.006226 | -1.077675 | true | [
"metallic"
] | null |
mp-1207837 | [
"Ru",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
44,
44,
44,
44
] | 16 | 2 | [
[
0.6292697787284851,
0.04255395010113716,
0.25
],
[
0.3707302510738373,
0.9574460387229919,
0.75
],
[
0.1292697638273239,
0.45744603872299194,
0.75
],
[
0.8707302212715149,
0.5425539612770081,
0.25
],
[
0.16935865581035614,
0.17548777163028717... | {
"a": 6.1996026039123535,
"b": 7.207805156707764,
"c": 8.946372032165527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tm3Ru | hard_negative | false | null | 0 | 0 | -0.36726 | true | [
"metallic"
] | null |
mp-1207975 | [
"Tm",
"Os"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
76,
76,
76,
76
] | 16 | 2 | [
[
0.6261329650878906,
0.040192700922489166,
0.25
],
[
0.373867005109787,
0.959807276725769,
0.75
],
[
0.126132994890213,
0.45980730652809143,
0.75
],
[
0.8738670349121094,
0.540192723274231,
0.25
],
[
0.16802389919757843,
0.17342393100261688,
... | {
"a": 6.206052303314209,
"b": 7.2987823486328125,
"c": 8.840450286865234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tm3Os | hard_negative | false | null | 0 | 0 | -0.369383 | true | [
"metallic"
] | null |
mp-1208031 | [
"Ni",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
28,
28,
28,
28
] | 16 | 2 | [
[
0.6380941271781921,
0.035218920558691025,
0.25
],
[
0.36190590262413025,
0.9647811055183411,
0.75
],
[
0.13809411227703094,
0.4647810757160187,
0.75
],
[
0.8619058728218079,
0.5352188944816589,
0.25
],
[
0.1829090118408203,
0.1778457462787628... | {
"a": 6.210581302642822,
"b": 6.682677268981934,
"c": 9.41236400604248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tm3Ni | hard_negative | false | null | 0 | 0 | -0.270162 | true | [
"metallic"
] | null |
mp-1208308 | [
"Cl",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.25,
0.07936788350343704,
0.09387993067502975
],
[
0.75,
0.9206321239471436,
0.9061200618743896
],
[
0.75,
0.5793678760528564,
0.40612006187438965
],
[
0.25,
0.42063212394714355,
0.5938799381256104
],
[
0.25,
0.6994244456291199,
0.179715... | {
"a": 3.983530282974243,
"b": 12.700984001159668,
"c": 15.619729995727539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Te2Cl | general_inorganic | false | null | 0.7074 | 0.016318 | -0.261146 | false | [
"halide"
] | null |
mp-1208328 | [
"F",
"Tc"
] | [
43,
43,
43,
43,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
0.9196648597717285,
0.75,
0.8707247972488403
],
[
0.08033512532711029,
0.25,
0.12927521765232086
],
[
0.4196648895740509,
0.25,
0.6292752027511597
],
[
0.5803351402282715,
0.75,
0.37072476744651794
],
[
0.2248874306678772,
0.75,
0.9887597... | {
"a": 4.862517833709717,
"b": 8.490275382995605,
"c": 9.19752311706543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TcF6 | hard_negative | false | null | 0 | 0 | -2.118927 | true | [
"halide",
"metallic"
] | null |
mp-1208406 | [
"N",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
0.25,
0.686983048915863,
0.0208895206451416
],
[
0.75,
0.31301695108413696,
0.9791104793548584
],
[
0.75,
0.18698306381702423,
0.4791104793548584
],
[
0.25,
0.813016951084137,
0.5208895206451416
],
[
0.25,
0.005036099813878536,
0.19388358... | {
"a": 2.9864842891693115,
"b": 8.163780212402344,
"c": 8.20272159576416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ta2N3 | hard_negative | false | null | 0 | 0.060569 | -1.24056 | true | [
"metallic"
] | null |
mp-1208453 | [
"Tb",
"Pt"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
78,
78,
78,
78
] | 16 | 2 | [
[
0.637117326259613,
0.02893115021288395,
0.25
],
[
0.3628826439380646,
0.9710688591003418,
0.75
],
[
0.13711735606193542,
0.4710688591003418,
0.75
],
[
0.862882673740387,
0.5289311408996582,
0.25
],
[
0.1800803244113922,
0.1750171035528183,
... | {
"a": 6.4885711669921875,
"b": 7.052225589752197,
"c": 9.716246604919434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb3Pt | hard_negative | false | null | 0 | 0 | -0.786433 | true | [
"metallic"
] | null |
mp-1208632 | [
"N",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
... | 84 | 2 | [
[
0.19521500170230865,
0.18483099341392517,
0.4212479889392853
],
[
0.8047850131988525,
0.8151689767837524,
0.5787519812583923
],
[
0.30478501319885254,
0.6848310232162476,
0.5787519812583923
],
[
0.8047850131988525,
0.8151689767837524,
0.9212480187416077
... | {
"a": 6.0717902183532715,
"b": 13.031896591186523,
"c": 16.469680786132812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZnN6 | general_inorganic | false | null | 2.9104 | 0.443168 | 0.432948 | false | null | null |
mp-1208711 | [
"Br",
"Sm"
] | [
62,
62,
62,
62,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0.25,
0.2888999879360199,
0.5011420249938965
],
[
0.75,
0.7110999822616577,
0.4988580048084259
],
[
0.75,
0.2110999971628189,
0.0011419999646022916
],
[
0.25,
0.7889000177383423,
0.9988579750061035
],
[
0.25,
0.09205800294876099,
0.136412... | {
"a": 3.97052001953125,
"b": 7.07191801071167,
"c": 15.1699800491333,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SmBr2 | hard_negative | false | null | 0 | 0.019807 | -2.021076 | true | [
"halide",
"metallic"
] | null |
mp-1209057 | [
"Sc",
"Au"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.6527917385101318,
0.5775240659713745
],
[
0.75,
0.34720826148986816,
0.4224759042263031
],
[
0.75,
0.8472082614898682,
0.0775240883231163
],
[
0.25,
0.15279173851013184,
0.9224759340286255
],
[
0.25,
0.5171633958816528,
0.18435426... | {
"a": 4.673410892486572,
"b": 6.562864780426025,
"c": 8.352398872375488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sc2Au | hard_negative | false | null | 0 | 0 | -0.716246 | true | [
"metallic"
] | null |
mp-1209086 | [
"Si",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.2079710066318512,
0.0014220000011846423,
0.25
],
[
0.7920290231704712,
0.9985780119895935,
0.75
],
[
0.2920289933681488,
0.5014219880104065,
0.75
],
[
0.7079709768295288,
0.4985780119895935,
0.25
],
[
0.023584000766277313,
0.679091989994049... | {
"a": 7.029523849487305,
"b": 7.141765117645264,
"c": 13.643165588378906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sc5Si4 | hard_negative | false | null | 0 | 0.041804 | -0.789657 | true | [
"metallic"
] | null |
mp-1209109 | [
"F",
"Rh"
] | [
45,
45,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
0.9175035357475281,
0.75,
0.8706267476081848
],
[
0.08249644190073013,
0.25,
0.12937326729297638
],
[
0.41750356554985046,
0.25,
0.6293732523918152
],
[
0.5824964642524719,
0.75,
0.3706267476081848
],
[
0.2220136970281601,
0.75,
0.9887462... | {
"a": 4.864874839782715,
"b": 8.4240083694458,
"c": 9.182669639587402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | RhF6 | general_inorganic | false | null | 0.594 | 0 | -1.378746 | false | [
"halide"
] | null |
mp-1209121 | [
"F",
"Ru"
] | [
44,
44,
44,
44,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
0.9188210964202881,
0.75,
0.6282945275306702
],
[
0.08117891848087311,
0.25,
0.37170547246932983
],
[
0.4188210666179657,
0.25,
0.8717054724693298
],
[
0.5811789035797119,
0.75,
0.12829451262950897
],
[
0.22918590903282166,
0.75,
0.511518... | {
"a": 4.822219371795654,
"b": 8.385757446289062,
"c": 9.0575590133667,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | RuF6 | hard_negative | false | null | 0 | 0 | -1.679549 | true | [
"halide",
"metallic"
] | null |
mp-1209252 | [
"F",
"Re"
] | [
75,
75,
75,
75,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
0.9194679856300354,
0.75,
0.37060999870300293
],
[
0.0805319994688034,
0.25,
0.6293900012969971
],
[
0.4194679856300354,
0.25,
0.12939000129699707
],
[
0.5805320143699646,
0.75,
0.8706099987030029
],
[
0.2218019962310791,
0.75,
0.48504000... | {
"a": 5.016596794128418,
"b": 8.687006950378418,
"c": 9.484877586364746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ReF6 | hard_negative | false | null | 0 | 0.001245 | -2.175249 | true | [
"halide",
"metallic"
] | null |
mp-1209790 | [
"S",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.25,
0.170415997505188,
0.22471599280834198
],
[
0.75,
0.829584002494812,
0.7752839922904968
],
[
0.75,
0.329584002494812,
0.7247160077095032
],
[
0.25,
0.670415997505188,
0.2752839922904968
],
[
0.25,
0.3768320083618164,
0.4307669997215... | {
"a": 3.957900047302246,
"b": 7.723145961761475,
"c": 15.231354713439941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pu3S2 | hard_negative | false | null | 0 | 0.354245 | -1.07818 | true | [
"sulfide",
"metallic"
] | null |
mp-1209816 | [
"F",
"Np"
] | [
93,
93,
93,
93,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
0.9208582043647766,
0.75,
0.6290640234947205
],
[
0.07914180308580399,
0.25,
0.37093597650527954
],
[
0.4208582043647766,
0.25,
0.8709359765052795
],
[
0.5791417956352234,
0.75,
0.12906400859355927
],
[
0.24214386940002441,
0.75,
0.509482... | {
"a": 5.067564964294434,
"b": 8.718316078186035,
"c": 9.610612869262695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NpF6 | general_inorganic | false | null | 1.1546 | 0 | -3.301225 | false | [
"halide"
] | null |
mp-1210109 | [
"Br",
"Nd"
] | [
60,
60,
60,
60,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0.25,
0.24426084756851196,
0.4998776316642761
],
[
0.75,
0.755739152431488,
0.5001223683357239
],
[
0.75,
0.25573915243148804,
0.9998776316642761
],
[
0.25,
0.744260847568512,
0.0001223800063598901
],
[
0.25,
0.08446749299764633,
0.128342... | {
"a": 4.040028095245361,
"b": 6.886818885803223,
"c": 14.422110557556152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NdBr2 | hard_negative | false | null | 0 | 0.02042 | -2.033403 | true | [
"halide",
"metallic"
] | null |
mp-1210607 | [
"Lu",
"Bi"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
0.022187869995832443,
0.25,
0.5108722448348999
],
[
0.9778121113777161,
0.75,
0.4891277849674225
],
[
0.47781214118003845,
0.75,
0.010872219689190388
],
[
0.5221878886222839,
0.25,
0.9891277551651001
],
[
0.3558347225189209,
0.25,
0.28310... | {
"a": 8.060516357421875,
"b": 9.284682273864746,
"c": 11.728588104248047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Lu5Bi3 | hard_negative | false | null | 0 | 0.006767 | -0.683545 | true | [
"metallic"
] | null |
mp-1210680 | [
"Mg",
"Pb"
] | [
12,
12,
12,
12,
82,
82,
82,
82,
82,
82,
82,
82
] | 12 | 2 | [
[
0.25,
0.15024706721305847,
0.4044548571109772
],
[
0.75,
0.8497529029846191,
0.5955451130867004
],
[
0.75,
0.34975293278694153,
0.9044548869132996
],
[
0.25,
0.6502470970153809,
0.09554512798786163
],
[
0.25,
0.15857161581516266,
0.067347... | {
"a": 5.0008673667907715,
"b": 6.551124572753906,
"c": 10.173310279846191,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MgPb2 | hard_negative | false | null | 0 | 0.032233 | 0.014046 | true | [
"metallic"
] | null |
mp-1212295 | [
"Al",
"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,
13,
13,
13,
13,
13,
... | 156 | 2 | [
[
0.06312073767185211,
0.1591750979423523,
0.1254064291715622
],
[
0.9368792772293091,
0.8408249020576477,
0.8745935559272766
],
[
0.9368792772293091,
0.6591750979423523,
0.3745935559272766
],
[
0.5631207227706909,
0.8408249020576477,
0.8745935559272766
... | {
"a": 12.406773567199707,
"b": 12.486357688903809,
"c": 14.743459701538086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mn4Al9 | hard_negative | false | null | 0 | 0.043479 | -0.232684 | true | [
"metallic"
] | null |
mp-1212365 | [
"Li",
"Ge"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 152 | 2 | [
[
0.1214241310954094,
0.659280002117157,
0.6650379300117493
],
[
0.87857586145401,
0.34071996808052063,
0.33496206998825073
],
[
0.37857586145401,
0.15928001701831818,
0.33496206998825073
],
[
0.87857586145401,
0.34071996808052063,
0.16503794491291046
],... | {
"a": 8.807619094848633,
"b": 14.65374755859375,
"c": 20.129358291625977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Li12Ge7 | hard_negative | true | 96 | 0 | 0.006843 | -0.319901 | true | [
"li",
"metallic"
] | null |
mp-1212646 | [
"O",
"Ga"
] | [
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.0784360021352768,
0.36548200249671936
],
[
0.75,
0.921563982963562,
0.634518027305603
],
[
0.75,
0.578436017036438,
0.13451799750328064
],
[
0.25,
0.4215640127658844,
0.865481972694397
],
[
0.25,
0.30538299679756165,
0.06135300174... | {
"a": 3.051969051361084,
"b": 4.193384170532227,
"c": 10.02183723449707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GaO2 | hard_negative | false | null | 0 | 0.278323 | -1.612507 | true | [
"oxide",
"metallic"
] | null |
mp-1212686 | [
"O",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.25,
0.31224900484085083,
0.20508700609207153
],
[
0.75,
0.6877509951591492,
0.7949129939079285
],
[
0.75,
0.8122490048408508,
0.29491299390792847
],
[
0.25,
0.18775099515914917,
0.7050870060920715
],
[
0,
0,
0
],
[
0,
0.5,
... | {
"a": 6.052041053771973,
"b": 8.046010971069336,
"c": 8.702219009399414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ga3O5 | hard_negative | false | null | 0 | 0.11978 | -2.007405 | true | [
"oxide",
"metallic"
] | null |
mp-1212843 | [
"F",
"Dy"
] | [
66,
66,
66,
66,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.4368404150009155,
0.3687703609466553,
0.25
],
[
0.5631595849990845,
0.6312296390533447,
0.75
],
[
0.9368404150009155,
0.13122965395450592,
0.75
],
[
0.06315957754850388,
0.8687703609466553,
0.25
],
[
0.5866701602935791,
0.02113451063632965,... | {
"a": 4.348984241485596,
"b": 6.370373725891113,
"c": 6.84293270111084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | DyF3 | general_inorganic | false | null | 7.7755 | 0 | -4.499622 | false | [
"halide"
] | null |
mp-1213070 | [
"Sn",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
50,
50,
50,
50
] | 12 | 2 | [
[
0.25,
0.2148643434047699,
0.5811739563941956
],
[
0.75,
0.7851356267929077,
0.41882601380348206
],
[
0.75,
0.2851356565952301,
0.08117397874593735
],
[
0.25,
0.7148643732070923,
0.9188260436058044
],
[
0.25,
0.008203850127756596,
0.222522... | {
"a": 5.526523113250732,
"b": 7.304413795471191,
"c": 9.795232772827148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Eu2Sn | hard_negative | false | null | 0 | 0 | -0.750812 | true | [
"metallic"
] | null |
mp-1213259 | [
"Mn",
"Sn"
] | [
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,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 52 | 2 | [
[
0.25,
0.3389270007610321,
0.19890999794006348
],
[
0.75,
0.6610730290412903,
0.8010900020599365
],
[
0.75,
0.1610729992389679,
0.6989099979400635
],
[
0.25,
0.8389269709587097,
0.3010900020599365
],
[
0.49355199933052063,
0.012408999726176262... | {
"a": 5.456399917602539,
"b": 7.510067939758301,
"c": 21.532129287719727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mn8Sn5 | hard_negative | false | null | 0 | 0.090092 | 0.090092 | true | [
"metallic"
] | null |
mp-1214063 | [
"Ca",
"Rh"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
45,
45,
45,
45
] | 24 | 2 | [
[
0.3540661334991455,
0.308219313621521,
0.06432420015335083
],
[
0.6459338665008545,
0.691780686378479,
0.9356757998466492
],
[
0.8540661334991455,
0.191780686378479,
0.9356757998466492
],
[
0.6459338665008545,
0.691780686378479,
0.5643242001533508
],
... | {
"a": 6.77470064163208,
"b": 7.63026762008667,
"c": 16.029226303100586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca5Rh | hard_negative | false | null | 0 | 0 | -0.210307 | true | [
"metallic"
] | null |
mp-1214207 | [
"C",
"Cl"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 2 | [
[
0.7849522829055786,
0.75,
0.38924527168273926
],
[
0.21504774689674377,
0.25,
0.6107547283172607
],
[
0.2849522531032562,
0.25,
0.11075472831726074
],
[
0.7150477170944214,
0.75,
0.8892452716827393
],
[
0.02386482059955597,
0.75,
0.359058... | {
"a": 6.488887786865234,
"b": 10.160768508911133,
"c": 11.481561660766602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CCl3 | general_inorganic | false | null | 4.7139 | 0.000322 | -0.155031 | false | [
"halide"
] | null |
mp-1214240 | [
"Be",
"F"
] | [
4,
4,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 2 | [
[
0.25,
0.7316769957542419,
0.5787919759750366
],
[
0.75,
0.26832300424575806,
0.421207994222641
],
[
0.75,
0.7683230042457581,
0.07879199832677841
],
[
0.25,
0.23167699575424194,
0.9212080240249634
],
[
0.030513999983668327,
0.7956640124320984... | {
"a": 5.949181079864502,
"b": 7.839046955108643,
"c": 10.54946231842041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BeF4 | hard_negative | false | null | 0.0312 | 0.258663 | -1.871982 | false | [
"halide"
] | null |
mp-1214539 | [
"O",
"Ba"
] | [
56,
56,
56,
56,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.47569799423217773,
0.43712401390075684,
0.25
],
[
0.5243020057678223,
0.5628759860992432,
0.75
],
[
0.9756979942321777,
0.06287600100040436,
0.75
],
[
0.024302000179886818,
0.9371240139007568,
0.25
],
[
0.43960800766944885,
0.07185900211334... | {
"a": 5.095259189605713,
"b": 7.06974983215332,
"c": 10.7814302444458,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BaO5 | hard_negative | false | null | 0 | 0.278327 | -0.813437 | true | [
"oxide",
"metallic"
] | null |
mp-1215005 | [
"C",
"S"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 2 | [
[
0.18272610008716583,
0.25,
0.09739205241203308
],
[
0.8172739148139954,
0.75,
0.9026079773902893
],
[
0.31727391481399536,
0.75,
0.5973920226097107
],
[
0.6827260851860046,
0.25,
0.4026079475879669
],
[
0.26227810978889465,
0.25,
0.600522... | {
"a": 10.872446060180664,
"b": 14.190996170043945,
"c": 31.221464157104492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CS5 | general_inorganic | false | null | 0.5393 | 0.679968 | 0.679968 | false | [
"sulfide"
] | null |
mp-12175 | [
"Y",
"Pt"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 36 | 2 | [
[
0.6818547248840332,
0.9881893992424011,
0.25
],
[
0.1818547546863556,
0.5118106007575989,
0.25
],
[
0.8181452751159668,
0.4881893992424011,
0.75
],
[
0.3181452453136444,
0.011810589581727982,
0.75
],
[
0.6562275886535645,
0.8320806622505188,
... | {
"a": 7.507072925567627,
"b": 7.579675197601318,
"c": 14.609153747558594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y5Pt4 | hard_negative | false | null | 0 | 0.007711 | -1.239569 | true | [
"metallic"
] | null |
mp-1224 | [
"O",
"Hg"
] | [
80,
80,
80,
80,
8,
8,
8,
8
] | 8 | 2 | [
[
0.7461555600166321,
0.75,
0.6150204539299011
],
[
0.2461555451154709,
0.25,
0.8849795460700989
],
[
0.2538444399833679,
0.25,
0.3849795162677765
],
[
0.7538444399833679,
0.75,
0.11502046883106232
],
[
0.08245941251516342,
0.75,
0.86314582... | {
"a": 3.5850913524627686,
"b": 5.564206123352051,
"c": 6.696060657501221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | HgO | general_inorganic | false | null | 1.1867 | 0 | -0.635058 | false | [
"oxide"
] | null |
mp-1232181 | [
"Se",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
61,
61,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.25,
0.9969632029533386,
0.6932743191719055
],
[
0.75,
0.0030368000734597445,
0.3067256510257721
],
[
0.75,
0.4969632029533386,
0.8067256808280945
],
[
0.25,
0.5030367970466614,
0.1932743340730667
],
[
0.25,
0.312942236661911,
0.51135516... | {
"a": 4.142226696014404,
"b": 11.155560493469238,
"c": 11.412606239318848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pm2Se3 | general_inorganic | false | null | 0.4855 | 0 | -2.213015 | false | null | null |
mp-1237278 | [
"O",
"Zn"
] | [
30,
30,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.75,
0.8377400040626526,
0.1536339968442917
],
[
0.25,
0.3377400040626526,
0.3463659882545471
],
[
0.25,
0.1622599959373474,
0.8463659882545471
],
[
0.75,
0.6622599959373474,
0.6536340117454529
],
[
0.25,
0.5992059707641602,
0.1294690072... | {
"a": 3.2302520275115967,
"b": 5.235424995422363,
"c": 7.667250156402588,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZnO2 | hard_negative | false | null | 0 | 0.46689 | -0.727042 | true | [
"oxide",
"metallic"
] | null |
mp-1244 | [
"Ge",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 24 | 2 | [
[
0.25,
0.8480928540229797,
0.9066066145896912
],
[
0.75,
0.15190714597702026,
0.09339340776205063
],
[
0.25,
0.34809285402297974,
0.5933933854103088
],
[
0.75,
0.6519071459770203,
0.4066065847873688
],
[
0.25,
0.014757179655134678,
0.30417... | {
"a": 6.591128826141357,
"b": 8.779313087463379,
"c": 11.244047164916992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrGe2 | general_inorganic | false | null | 0.3359 | 0.014915 | -0.543185 | false | null | null |
mp-12614 | [
"Ca",
"Cu"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
29,
29,
29,
29
] | 12 | 2 | [
[
0.75,
0.13030299544334412,
0.8345861434936523
],
[
0.25,
0.8696970343589783,
0.16541388630867004
],
[
0.75,
0.6303029656410217,
0.6654138565063477
],
[
0.25,
0.3696970045566559,
0.33458611369132996
],
[
0.75,
0.3666325807571411,
0.0913600... | {
"a": 4.123908042907715,
"b": 6.06484842300415,
"c": 14.655205726623535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca2Cu | hard_negative | false | null | 0 | 0 | -0.080961 | true | [
"metallic"
] | null |
mp-12636 | [
"P",
"Ru"
] | [
15,
15,
15,
15,
44,
44,
44,
44
] | 8 | 2 | [
[
0.25,
0.6897115707397461,
0.06585527956485748
],
[
0.75,
0.3102884292602539,
0.9341447353363037
],
[
0.25,
0.1897115707397461,
0.4341447055339813
],
[
0.75,
0.8102884292602539,
0.5658552646636963
],
[
0.25,
0.48605918884277344,
0.70712387... | {
"a": 3.184934377670288,
"b": 5.533387184143066,
"c": 6.13126277923584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PRu | hard_negative | false | null | 0 | 0 | -0.608931 | true | [
"metallic"
] | null |
mp-1270 | [
"S",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.25,
0.9958358407020569,
0.8079665303230286
],
[
0.75,
0.004164170008152723,
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],
[
0.75,
0.4958358407020569,
0.6920334696769714
],
[
0.25,
0.5041641592979431,
0.30796656012535095
],
[
0.25,
0.18685011565685272,
0.48998... | {
"a": 3.858788013458252,
"b": 10.476058959960938,
"c": 10.60964298248291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy2S3 | general_inorganic | false | null | 0.5938 | 0 | -2.379733 | false | [
"sulfide"
] | null |
mp-12724 | [
"Zn",
"Sr"
] | [
38,
38,
38,
38,
30,
30,
30,
30
] | 8 | 2 | [
[
0.25,
0.39229658246040344,
0.6783753037452698
],
[
0.75,
0.6077033877372742,
0.3216247260570526
],
[
0.75,
0.8922966122627258,
0.8216246962547302
],
[
0.25,
0.10770341008901596,
0.1783752739429474
],
[
0.25,
0.9110745787620544,
0.52381908... | {
"a": 4.549112319946289,
"b": 6.23291015625,
"c": 8.883390426635742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrZn | hard_negative | false | null | 0 | 0 | -0.184936 | true | [
"metallic"
] | null |
mp-12741 | [
"Mg",
"Pd"
] | [
12,
12,
12,
12,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
0.75,
0.1651306301355362,
0.4023839831352234
],
[
0.25,
0.834869384765625,
0.5976160168647766
],
[
0.75,
0.665130615234375,
0.0976160317659378
],
[
0.25,
0.334869384765625,
0.9023839831352234
],
[
0.75,
0.15547314286231995,
0.073238141834... | {
"a": 4.135861873626709,
"b": 5.486329078674316,
"c": 8.09777545928955,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MgPd2 | hard_negative | false | null | 0 | 0 | -0.596713 | true | [
"metallic"
] | null |
mp-12834 | [
"Cu",
"Th"
] | [
90,
90,
90,
90,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 28 | 2 | [
[
0.25,
0.2607300877571106,
0.5656500458717346
],
[
0.75,
0.7392699122428894,
0.4343499541282654
],
[
0.25,
0.7607300877571106,
0.9343499541282654
],
[
0.75,
0.2392698973417282,
0.06565005332231522
],
[
0.5042271614074707,
0.5647278428077698,
... | {
"a": 5.040112018585205,
"b": 8.025528907775879,
"c": 10.072916984558105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ThCu6 | hard_negative | false | null | 0 | 0 | -0.140868 | true | [
"metallic"
] | null |
mp-12900 | [
"Si",
"Ho"
] | [
67,
67,
67,
67,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.11500798165798187,
0.8207994699478149
],
[
0.75,
0.8849920034408569,
0.17920054495334625
],
[
0.75,
0.6150079965591431,
0.6792005300521851
],
[
0.25,
0.3849920332431793,
0.32079944014549255
],
[
0.25,
0.6289768815040588,
0.9619217... | {
"a": 3.8060693740844727,
"b": 5.6575446128845215,
"c": 7.849682331085205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | HoSi | hard_negative | false | null | 0 | 0 | -0.896437 | true | [
"metallic"
] | null |
mp-13053 | [
"Si",
"Sr"
] | [
38,
38,
38,
38,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.3915814757347107,
0.6806108951568604
],
[
0.75,
0.6084185242652893,
0.31938907504081726
],
[
0.75,
0.8915814757347107,
0.8193891048431396
],
[
0.25,
0.10841851681470871,
0.18061092495918274
],
[
0.25,
0.8934656381607056,
0.5328343... | {
"a": 4.046450614929199,
"b": 6.122763156890869,
"c": 8.911745071411133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrSi | hard_negative | false | null | 0 | 0.009829 | -0.517018 | true | [
"metallic"
] | null |
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