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-1185837 | [
"Mg",
"Sc"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
21,
21,
21
] | 18 | 2 | [
[
0,
0.6619892120361328,
0
],
[
0.3380107879638672,
0.3380107879638672,
0
],
[
0.6619892120361328,
0,
0
],
[
0,
0,
0.16469316184520721
],
[
0.6666666865348816,
0.3333333432674408,
0.1686401665210724
],
[
0.6666666865348816,
0.99... | {
"a": 5.478514671325684,
"b": 5.478514671325684,
"c": 15.900152206420898,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Sc | hard_negative | false | null | 0 | 0.059929 | 0.048927 | true | [
"metallic"
] | null |
mp-1185839 | [
"Mg",
"Ag"
] | [
12,
12,
12,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.6678070425987244,
0,
0
],
[
0.33219295740127563,
0.33219295740127563,
0
],
[
0,
0... | {
"a": 5.025611400604248,
"b": 5.025611400604248,
"c": 14.34953498840332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgAg5 | hard_negative | false | null | 0 | 0.007556 | -0.090112 | true | [
"metallic"
] | null |
mp-1185845 | [
"Mg",
"As"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 18 | 2 | [
[
0.6993033289909363,
0.03263666480779648,
0.1666666716337204
],
[
0.9673633575439453,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.3006966710090637,
0.1666666716337204
],
[
0.3659699857234955,
0.3659699857234955,
0.5
],
[
0.63... | {
"a": 6.979167461395264,
"b": 6.979167461395264,
"c": 9.350505828857422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgAs | hard_negative | false | null | 0 | 0.131886 | -0.535004 | true | [
"metallic"
] | null |
mp-1185860 | [
"Mg",
"Cu"
] | [
12,
12,
12,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3433111608028412,
0.009977833367884159,
0.8333333134651184
],
[
0.6666666865348816,
0.6566888093948... | {
"a": 4.5482072830200195,
"b": 4.5482072830200195,
"c": 12.829170227050781,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgCu5 | hard_negative | false | null | 0 | 0.048763 | -0.013281 | true | [
"metallic"
] | null |
mp-1185901 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
12,
12,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 18 | 2 | [
[
0,
0,
0.32962650060653687
],
[
0.6666666865348816,
0.3333333432674408,
0.0037068333476781845
],
[
0.6666666865348816,
0.3333333432674408,
0.6629598140716553
],
[
0.3333333432674408,
0.6666666865348816,
0.33704015612602234
],
[
0.3333333432674408,... | {
"a": 5.794979572296143,
"b": 5.794979572296143,
"c": 15.090253829956055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgIn2 | hard_negative | false | null | 0 | 0.044088 | -0.006587 | true | [
"metallic"
] | null |
mp-1185921 | [
"Mg",
"Ni"
] | [
12,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 18 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.3433306813240051,
0.1666666716337204
],
[
0.009997333399951458,
0.6666666865348... | {
"a": 4.412502288818359,
"b": 4.412502288818359,
"c": 12.392141342163086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgNi5 | hard_negative | false | null | 0 | 0.094096 | -0.011145 | true | [
"metallic"
] | null |
mp-1186293 | [
"Mg",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
12,
12,
12
] | 18 | 2 | [
[
0.37885183095932007,
0.37885183095932007,
0
],
[
0.6211481690406799,
0,
0
],
[
0,
0.6211481690406799,
0
],
[
0,
0,
0.15502895414829254
],
[
0.6666666865348816,
0.3333333432674408,
0.17830437421798706
],
[
0.04551848769187927,
... | {
"a": 6.336749076843262,
"b": 6.336749076843262,
"c": 17.113271713256836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Nd5Mg | hard_negative | false | null | 0 | 0.044137 | 0.012875 | true | [
"metallic"
] | null |
mp-1186745 | [
"Mg",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
12,
12,
12
] | 18 | 2 | [
[
0.9543508887290955,
0.6666666865348816,
0.1666666716337204
],
[
0.7123157978057861,
0.04564911499619484,
0.1666666716337204
],
[
0.3333333432674408,
0.28768420219421387,
0.1666666716337204
],
[
0.3333333432674408,
0.6666666865348816,
0.011608646251261234... | {
"a": 6.398065567016602,
"b": 6.398065567016602,
"c": 17.253841400146484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Pr5Mg | hard_negative | false | null | 0 | 0.05049 | 0.020323 | true | [
"metallic"
] | null |
mp-1186862 | [
"Mg",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
12,
12,
12
] | 18 | 2 | [
[
0.6594418883323669,
0,
0
],
[
0.34055814146995544,
0.34055814146995544,
0
],
[
0,
0.6594418883323669,
0
],
[
0,
0,
0.16787993907928467
],
[
0.6666666865348816,
0.3333333432674408,
0.16545338928699493
],
[
0.32610851526260376,
... | {
"a": 6.1611127853393555,
"b": 6.1611127853393555,
"c": 16.735363006591797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Tb5Mg | hard_negative | false | null | 0 | 0.045865 | 0.022997 | true | [
"metallic"
] | null |
mp-1187640 | [
"Mg",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
12,
12,
12
] | 18 | 2 | [
[
0,
0.6567589640617371,
0
],
[
0.6567589640617371,
0,
0
],
[
0.34324103593826294,
0.34324103593826294,
0
],
[
0,
0,
0.16351650655269623
],
[
0.6666666865348816,
0.3333333432674408,
0.16981683671474457
],
[
0.6666666865348816,
0... | {
"a": 6.0285868644714355,
"b": 6.0285868644714355,
"c": 16.52511978149414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Tm5Mg | hard_negative | false | null | 0 | 0.057878 | 0.030263 | true | [
"metallic"
] | null |
mp-1187967 | [
"Mg",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
12,
12,
12
] | 18 | 2 | [
[
0.6709902882575989,
0.004323648754507303,
0.1666666716337204
],
[
0.9956763386726379,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.32900968194007874,
0.1666666716337204
],
[
0,
0,
0.33312568068504333
],
[
0.6666666865348816,
... | {
"a": 5.987030982971191,
"b": 5.987030982971191,
"c": 16.47751235961914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Yb5Mg | hard_negative | false | null | 0 | 0.052325 | 0.02135 | true | [
"metallic"
] | null |
mp-1215393 | [
"Zr",
"Te"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
52,
52,
52,
52,
52,
52
] | 15 | 2 | [
[
0.6455140113830566,
0,
0
],
[
0.021152665838599205,
0.6878193616867065,
0.3333333432674408
],
[
0,
0.6455140113830566,
0
],
[
0.31218066811561584,
0.3333333432674408,
0.3333333432674408
],
[
0.6878193616867065,
0.021152665838599205,
0.666... | {
"a": 6.10551643371582,
"b": 6.10551643371582,
"c": 12.225613594055176,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Zr3Te2 | hard_negative | false | null | 0 | 0.419444 | -0.458586 | true | [
"metallic"
] | null |
mp-1215419 | [
"S",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16
] | 15 | 2 | [
[
0.9946063160896301,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.3279396593570709,
0.1666666716337204
],
[
0.6720603108406067,
0.005393666680902243,
0.1666666716337204
],
[
0.6612730026245117,
0,
0.5
],
[
0,
0.66127300262... | {
"a": 5.8050761222839355,
"b": 5.8050761222839355,
"c": 10.463319778442383,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Zr3S2 | hard_negative | false | null | 0 | 0.173952 | -1.258442 | true | [
"sulfide",
"metallic"
] | null |
mp-1217073 | [
"S",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16
] | 15 | 2 | [
[
0.33565500378608704,
0,
0
],
[
0.33101165294647217,
0.9976783394813538,
0.3333333432674408
],
[
0,
0.33565500378608704,
0
],
[
0.0023216665722429752,
0.3333333432674408,
0.3333333432674408
],
[
0.9976783394813538,
0.33101165294647217,
0.6... | {
"a": 5.426228046417236,
"b": 5.426228046417236,
"c": 9.712855339050293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Ti3S2 | hard_negative | false | null | 0 | 0.298872 | -1.141572 | true | [
"sulfide",
"metallic"
] | null |
mp-1219486 | [
"O",
"Rh"
] | [
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0.8422690033912659,
0.5
],
[
0.17560233175754547,
0.6666666865348816,
0.1666666716337204
]... | {
"a": 11.079736709594727,
"b": 11.079736709594727,
"c": 2.934480905532837,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | RhO3 | hard_negative | false | null | 0 | 0.557084 | -0.357132 | true | [
"oxide",
"metallic"
] | null |
mp-1228656 | [
"Ge",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 153 | 2 | [
[
0,
0,
0.7478607892990112
],
[
0,
0,
0.25213921070098877
],
[
0.0774446651339531,
0.4107779860496521,
0.6666666865348816
],
[
0.5892220139503479,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.9225553274154663,
0.6666666... | {
"a": 15.363876342773438,
"b": 15.363876342773438,
"c": 18.769472122192383,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Ba8Ge43 | hard_negative | false | null | 0 | 0.035448 | -0.214084 | true | [
"metallic"
] | null |
mp-14506 | [
"Al",
"Te"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 102 | 2 | [
[
0.4502880275249481,
0.859711766242981,
0.4376515746116638
],
[
0.40942370891571045,
0.5497120022773743,
0.4376515746116638
],
[
0.14028826355934143,
0.5905762910842896,
0.4376515746116638
],
[
0.5263783931732178,
0.7836213707923889,
0.8956817388534546
... | {
"a": 14.692755699157715,
"b": 14.692755699157715,
"c": 18.14399528503418,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Al7Te10 | general_inorganic | false | null | 1.0799 | 0.001414 | -0.54665 | false | null | null |
mp-17977 | [
"Fe",
"As"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 51 | 2 | [
[
0.5701953172683716,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.9035286903381348,
0.1666666716337204
],
[
0.09647133201360703,
0.42980465292930603,
0.1666666716337204
],
[
0.5994723439216614,
0.9097206592559814,
0.9146206378936768
... | {
"a": 6.7540059089660645,
"b": 6.7540059089660645,
"c": 16.18693733215332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Fe12As5 | hard_negative | false | null | 0 | 0.049576 | -0.066722 | true | [
"metallic"
] | null |
mp-18388 | [
"Ga",
"Te"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 102 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2358199954032898
],
[
0.3333333432674408,
0.6666666865348816,
0.09751333296298981
],
[
0.0824066773056984,
0.33941054344177246,
0.0841836929321289
],
[
0.6605894565582275,
0.742996096611023,
0.0841836929321289
... | {
"a": 14.582038879394531,
"b": 14.582038879394531,
"c": 18.032310485839844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Ga7Te10 | general_inorganic | false | null | 0.5754 | 0 | -0.41019 | false | null | null |
mp-2056 | [
"Ni",
"Se"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
34,
34,
34,
34,
34,
34
] | 15 | 2 | [
[
0.5801048874855042,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.9134382605552673,
0.6666666865348816
],
[
0.08656175434589386,
0.41989508271217346,
0.6666666865348816
],
[
0.24677157402038574,
0,
0
],
[
0,
0.246771574020... | {
"a": 5.984946250915527,
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"c": 7.195807933807373,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Ni3Se2 | hard_negative | false | null | 0 | 0 | -0.286682 | true | [
"metallic"
] | null |
mp-2351903 | [
"Mg",
"Hg"
] | [
12,
12,
12,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 18 | 2 | [
[
0,
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[
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[
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[
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[
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"c": 14.622942924499512,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgHg5 | hard_negative | false | null | 0 | 0.045627 | -0.020116 | true | [
"metallic"
] | null |
mp-2647026 | [
"Si",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
14,
14,
14
] | 18 | 2 | [
[
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[
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[
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]... | {
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"c": 13.322714805603027,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Ti5Si | hard_negative | false | null | 0 | 0.051159 | -0.299743 | true | [
"metallic"
] | null |
mp-30418 | [
"Sn",
"Au"
] | [
50,
50,
50,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 18 | 2 | [
[
0,
0,
0
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[
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[
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[
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0.0034804833121597767
],
[
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0.337427347898... | {
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"b": 5.101473808288574,
"c": 14.740830421447754,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | SnAu5 | hard_negative | false | null | 0 | 0.03134 | -0.016508 | true | [
"metallic"
] | null |
mp-362 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16
] | 15 | 2 | [
[
0.411876380443573,
0.3333333432674408,
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],
[
0.6666666865348816,
0.0785430446267128,
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[
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0.588123619556427,
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],
[
0.0785430446267128,
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],
... | {
"a": 5.673823833465576,
"b": 5.673823833465576,
"c": 7.047072887420654,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Ni3S2 | hard_negative | false | null | 0 | 0 | -0.571451 | true | [
"sulfide",
"metallic"
] | null |
mp-530048 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 159 | 2 | [
[
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],
[
0.5006203055381775,
0.7492296695709229,
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[
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0
],
[
0.333333343267440... | {
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"c": 14.513875007629395,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Fe21O32 | hard_negative | false | null | 0 | 0.194704 | -1.496283 | true | [
"oxide",
"metallic"
] | null |
mp-546546 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 27 | 2 | [
[
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0,
0.5
],
[
0,
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0.5
],
[
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0.5
],
[
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[
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... | {
"a": 7.951144218444824,
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"c": 7.84962797164917,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | SiO2 | general_inorganic | false | null | 5.5604 | 0.041503 | -3.231328 | false | [
"oxide",
"silicate"
] | null |
mp-559092 | [
"F",
"Sc"
] | [
21,
21,
21,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
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0
],
[
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[
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[
0,
0.48843398690223694,
0.5
],
[
0.5115659832954407,
0.5115659832954407,
0.5
],
[
0.48843... | {
"a": 5.7454609870910645,
"b": 5.7454609870910645,
"c": 7.068345546722412,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | ScF3 | general_inorganic | false | null | 6.0767 | 0.001956 | -4.215911 | false | [
"halide"
] | null |
mp-561418 | [
"O",
"Zr"
] | [
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40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
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40,
40,
40,
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40,
40,
40,
40,
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40,
40,
40,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
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],
[
0.32692667841911316,
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],
[
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],
[
0,
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0
],
[
0.3421039581298828,
... | {
"a": 5.6533427238464355,
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"c": 31.168685913085938,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Zr3O | hard_negative | false | null | 0 | 0.000898 | -1.545261 | true | [
"oxide",
"metallic"
] | null |
mp-569103 | [
"Mg",
"Hg"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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12,
12,
12,
12,
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 72 | 2 | [
[
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],
[
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[
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],
[
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0.11063979566097... | {
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"c": 26.24042320251465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg3Hg | hard_negative | false | null | 0 | 0.026877 | -0.105151 | true | [
"metallic"
] | null |
mp-669311 | [
"In",
"Te"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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49,
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49,
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49,
49,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 102 | 2 | [
[
0.6640832424163818,
0.9143280386924744,
0.08425047248601913
],
[
0.25125566124916077,
0.4720821976661682,
0.8961827754974365
],
[
0.13874885439872742,
0.5845890045166016,
0.4371505379676819
],
[
0.08567199110984802,
0.7497552633285522,
0.0842504724860191... | {
"a": 15.247437477111816,
"b": 15.247437477111816,
"c": 19.218915939331055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | In7Te10 | general_inorganic | false | null | 0.8223 | 0 | -0.458874 | false | null | null |
mp-684989 | [
"C",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
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74,
74,
74,
74,
74,
74,
74,
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74,
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74,
74,
74,
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74,
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74,
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74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
... | 78 | 2 | [
[
0.5564600229263306,
0.11150400340557098,
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],
[
0.2259639948606491,
0.7730950117111206,
0.916795015335083
],
[
0.5471310019493103,
0.7740359902381897,
0.916795015335083
],
[
0.2218790054321289,
0.4454509913921356,
0.2513889968395233
]... | {
"a": 9.037988662719727,
"b": 9.037988662719727,
"c": 14.342007637023926,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | W9C4 | hard_negative | false | null | 0 | 0.071935 | -0.022552 | true | [
"metallic"
] | null |
mp-973295 | [
"Mg",
"Hg"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
80,
80,
80
] | 18 | 2 | [
[
0.6733103394508362,
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],
[
0.9933563470840454,
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],
[
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0.6733103394508362,
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],
[
0.3333333432674408,
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0.00021482666488736868... | {
"a": 5.413699626922607,
"b": 5.413699626922607,
"c": 15.196420669555664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Hg | hard_negative | false | null | 0 | 0.034125 | -0.053893 | true | [
"metallic"
] | null |
mp-976885 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
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0
],
[
0.6680136322975159,
0,
0
],
[
0,
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0
],
[
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],
[
0.998652994632721,
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],
... | {
"a": 5.298957347869873,
"b": 5.298957347869873,
"c": 15.23080825805664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Li2Mg | hard_negative | true | 12 | 0 | 0.007625 | -0.027184 | true | [
"li",
"metallic"
] | null |
mp-976969 | [
"Mg",
"Pb"
] | [
12,
12,
12,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 18 | 2 | [
[
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0.6666666865348816,
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],
[
0,
0,
0.5
],
[
0.6666666865348816,
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],
[
0.33624109625816345,
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0
],
[
0.6637589335441589,
0,
0
],
[
0,
0... | {
"a": 5.925589084625244,
"b": 5.925589084625244,
"c": 17.469303131103516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgPb5 | hard_negative | false | null | 0 | 0.045874 | 0.036781 | true | [
"metallic"
] | null |
mp-976976 | [
"Mg",
"Pd"
] | [
12,
12,
12,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 18 | 2 | [
[
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[
0,
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0
],
[
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[
0,
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0.5
],
[
0.9983264207839966,
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],
... | {
"a": 4.806060791015625,
"b": 4.806060791015625,
"c": 13.64887809753418,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgPd5 | hard_negative | false | null | 0 | 0 | -0.332214 | true | [
"metallic"
] | null |
mp-978292 | [
"Mg",
"P"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 18 | 2 | [
[
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],
[
1,
0.376893013715744,
0
],
[
0.376893013715744,
0,
0
],
[
0.9564403295516968,
0.2897736728191376,
0.6666666865348816
],
[
0.6666666865348816,
0.7102263569831848,
0.3333333432... | {
"a": 6.718858242034912,
"b": 6.718858242034912,
"c": 9.031912803649902,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgP | hard_negative | false | null | 0 | 0.174543 | -0.38582 | true | [
"metallic"
] | null |
mp-979459 | [
"Mg",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
12,
12,
12
] | 18 | 2 | [
[
0.29126212000846863,
0.9579287767410278,
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],
[
0.04207120090723038,
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],
[
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],
[
0.3333333432674408,
0.6666666865348816,
0.01150683965533971... | {
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"c": 16.818710327148438,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Sm5Mg | hard_negative | false | null | 0 | 0.045164 | 0.016991 | true | [
"metallic"
] | null |
mp-981935 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12
] | 18 | 2 | [
[
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0,
0
],
[
0.6635133028030396,
0.6635133028030396,
0
],
[
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],
[
0,
0,
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],
[
0.3333333432674408,
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],
... | {
"a": 5.283592224121094,
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"c": 14.968343734741211,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Li5Mg | hard_negative | true | 15 | 0 | 0.00294 | -0.014464 | true | [
"li",
"metallic"
] | null |
mp-1018649 | [
"B",
"C"
] | [
5,
6,
6,
6,
6,
6
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
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],
[
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],
[
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],
[
0,
0,
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],
[
0.6666666865348816,
... | {
"a": 2.551551342010498,
"b": 2.551551342010498,
"c": 6.399656772613525,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | BC5 | hard_negative | false | null | 0 | 0.279578 | 0.252376 | true | [
"metallic"
] | null |
mp-1021511 | [
"S",
"Cd"
] | [
48,
16
] | 2 | 2 | [
[
0,
0,
0.4525960087776184
],
[
0.6666666865348816,
0.3333333432674408,
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]
] | {
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"beta": 90,
"gamma": 120
} | 156 | CdS | general_inorganic | false | null | 1.5192 | 0.252319 | -0.52429 | false | [
"sulfide"
] | null |
mp-1038862 | [
"Mg",
"Ca"
] | [
20,
20,
20,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8421649932861328
],
[
0,
0,
0.6530399918556213
],
[
0.3333333432674408,
0.6666666865348816,
0.17176100611686707
],
[
0,
0,
0.006690999958664179
],
[
0.3333333432674408,
0.6666666865348816,
0.48779... | {
"a": 3.644552230834961,
"b": 3.644552230834961,
"c": 17.054412841796875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CaMg | hard_negative | false | null | 0 | 0.164282 | 0.076158 | true | [
"metallic"
] | null |
mp-1039136 | [
"Mg",
"Cd"
] | [
12,
12,
12,
48,
48,
48
] | 6 | 2 | [
[
0,
0,
0.00003400000059627928
],
[
0.6666666865348816,
0.3333333432674408,
0.5007010102272034
],
[
0,
0,
0.3324980139732361
],
[
0.6666666865348816,
0.3333333432674408,
0.8346109986305237
],
[
0,
0,
0.6656209826469421
],
[
0.666666... | {
"a": 3.1593644618988037,
"b": 3.1593644618988037,
"c": 15.51928424835205,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | MgCd | hard_negative | false | null | 0 | 0.120997 | 0.026365 | true | [
"metallic"
] | null |
mp-1039765 | [
"Mg",
"Ce"
] | [
58,
58,
58,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0.8343533873558044
],
[
0.3333333432674408,
0.6666666865348816,
0.6577641367912292
],
[
0,
0,
0.1728241890668869
],
[
0.3333333432674408,
0.6666666865348816,
0.003421539906412363
],
[
0,
0,
0.4914379417896271
],
[
0.33333334... | {
"a": 3.0879034996032715,
"b": 3.0879034996032715,
"c": 17.695161819458008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CeMg | hard_negative | false | null | 0 | 0.06257 | 0.026177 | true | [
"metallic"
] | null |
mp-1041066 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.3397766649723053,
0.16988833248615265,
0.8329319953918457
],
[
0.8301116824150085,
0.16988833248615265,
0.8329319953918457
],
[
0.6716756820678711,
0.8358378410339355,
0.4985480010509491
],
[
0.8301116824150085,
0.6602233052253723,
0.8329319953918457
... | {
"a": 5.8155975341796875,
"b": 5.8155975341796875,
"c": 14.664895057678223,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | MnO2 | hard_negative | false | null | 0 | 0.16868 | -1.653847 | true | [
"oxide",
"metallic"
] | null |
mp-1041256 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.8349923491477966,
0.16500766575336456,
0.8326990008354187
],
[
0.8349923491477966,
0.6699846386909485,
0.8326990008354187
],
[
0.501313328742981,
0.49868667125701904,
0.4948590099811554
],
[
0.3300153315067291,
0.16500766575336456,
0.8326990008354187
... | {
"a": 5.610950946807861,
"b": 5.610950946807861,
"c": 14.168916702270508,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | NiO2 | hard_negative | false | null | 0 | 0.287717 | -0.526422 | true | [
"oxide",
"metallic"
] | null |
mp-1044853 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.3116293251514435,
0.15581466257572174,
0.8358690142631531
],
[
0.8441853523254395,
0.15581466257572174,
0.8358690142631531
],
[
0.9778423309326172,
0.4889211654663086,
0.5075290203094482
],
[
0.8441853523254395,
0.6883706450462341,
0.8358690142631531
... | {
"a": 6.0281982421875,
"b": 6.0281982421875,
"c": 14.61580753326416,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | TiO2 | general_inorganic | false | null | 1.7851 | 0.177785 | -3.330271 | false | [
"oxide"
] | null |
mp-1080030 | [
"B",
"C"
] | [
5,
6,
6,
6,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0.3228679895401001
],
[
0,
0,
0.5121780037879944
],
[
0.3333333432674408,
0.6666666865348816,
0.000018999999156221747
],
[
0.3333333432674408,
0.6666666865348816,
0.8162840008735657
],
[
0.6666666865348816,
0.3333333432674408,
0.754... | {
"a": 2.5358173847198486,
"b": 2.5358173847198486,
"c": 8.522268295288086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | BC7 | hard_negative | false | null | 0 | 0.250453 | 0.230051 | true | [
"metallic"
] | null |
mp-1094219 | [
"Mg",
"Sn"
] | [
12,
12,
12,
50,
50,
50
] | 6 | 2 | [
[
0,
0,
0.16564500331878662
],
[
0.3333333432674408,
0.6666666865348816,
0.32480698823928833
],
[
0,
0,
0.8414199948310852
],
[
0.3333333432674408,
0.6666666865348816,
0.0017920000245794654
],
[
0,
0,
0.4892269968986511
],
[
0.33333... | {
"a": 3.3354945182800293,
"b": 3.3354945182800293,
"c": 15.481374740600586,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | MgSn | hard_negative | false | null | 0 | 0.103417 | -0.021907 | true | [
"metallic"
] | null |
mp-1094327 | [
"Mg",
"Sr"
] | [
38,
38,
38,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0.9826110005378723
],
[
0.6666666865348816,
0.3333333432674408,
0.5322449803352356
],
[
0,
0,
0.31726500391960144
],
[
0.6666666865348816,
0.3333333432674408,
0.8177109956741333
],
[
0,
0,
0.69930100440979
],
[
0.66666668653... | {
"a": 4.172781944274902,
"b": 4.172781944274902,
"c": 16.008787155151367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | SrMg | hard_negative | false | null | 0 | 0.204643 | 0.137022 | true | [
"metallic"
] | null |
mp-1094429 | [
"Mg",
"Zn"
] | [
12,
12,
12,
30,
30,
30
] | 6 | 2 | [
[
0,
0,
0.008616999723017216
],
[
0,
0,
0.6766489744186401
],
[
0.3333333432674408,
0.6666666865348816,
0.48265400528907776
],
[
0.3333333432674408,
0.6666666865348816,
0.8429679870605469
],
[
0,
0,
0.3166840076446533
],
[
0.3333333... | {
"a": 3.1671483516693115,
"b": 3.1671483516693115,
"c": 13.177620887756348,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | MgZn | hard_negative | false | null | 0 | 0.123691 | 0.017437 | true | [
"metallic"
] | null |
mp-1094499 | [
"Mg",
"Ti"
] | [
12,
12,
12,
22,
22,
22
] | 6 | 2 | [
[
0,
0,
0.9942960143089294
],
[
0.6666666865348816,
0.3333333432674408,
0.5092689990997314
],
[
0,
0,
0.3320310115814209
],
[
0.6666666865348816,
0.3333333432674408,
0.8212530016899109
],
[
0,
0,
0.6776610016822815
],
[
0.6666666865... | {
"a": 2.985095262527466,
"b": 2.985095262527466,
"c": 15.147669792175293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | MgTi | hard_negative | false | null | 0 | 0.137691 | 0.137691 | true | [
"metallic"
] | null |
mp-1094592 | [
"Li",
"Mg"
] | [
3,
3,
3,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8306261897087097
],
[
0,
0,
0.6681340932846069
],
[
0.3333333432674408,
0.6666666865348816,
0.16677625477313995
],
[
0,
0,
0.0015725799603387713
],
[
0.3333333432674408,
0.6666666865348816,
0.5025... | {
"a": 3.114748239517212,
"b": 3.114748239517212,
"c": 15.168828010559082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | LiMg | hard_negative | true | 3 | 0 | 0.040842 | -0.011371 | true | [
"li",
"metallic"
] | null |
mp-1094620 | [
"Mg",
"Ga"
] | [
12,
12,
12,
31,
31,
31
] | 6 | 2 | [
[
0,
0,
0.8395190238952637
],
[
0.3333333432674408,
0.6666666865348816,
0.6609629988670349
],
[
0,
0,
0.16527299582958221
],
[
0.3333333432674408,
0.6666666865348816,
0.0009699999936856329
],
[
0,
0,
0.4981040060520172
],
[
0.333333... | {
"a": 3.0643491744995117,
"b": 3.0643491744995117,
"c": 15.001724243164062,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | MgGa | hard_negative | false | null | 0 | 0.119141 | -0.014082 | true | [
"metallic"
] | null |
mp-1096929 | [
"S",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 191 | 2 | [
[
0.23554691672325134,
0.7644530534744263,
0.9890062212944031
],
[
0.2500029504299164,
0.749997079372406,
0.7496353387832642
],
[
0.2500009834766388,
0.7499989867210388,
0.49997758865356445
],
[
0.24996477365493774,
0.7500352263450623,
0.24975557625293732
... | {
"a": 14.837767601013184,
"b": 14.837767601013184,
"c": 26.591320037841797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | Zr64S127 | general_inorganic | false | null | 0.1044 | 0.02756 | -1.820977 | false | [
"sulfide"
] | null |
mp-1096941 | [
"S",
"Cu"
] | [
29,
16
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9842140078544617
],
[
0.6666666865348816,
0.3333333432674408,
0.8916460275650024
]
] | {
"a": 3.6230013370513916,
"b": 3.6230013370513916,
"c": 5.3203558921813965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CuS | hard_negative | false | null | 0 | 0.293219 | 0.015434 | true | [
"sulfide",
"metallic"
] | null |
mp-1100827 | [
"S",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 67 | 2 | [
[
0,
0,
0.02500700019299984
],
[
0,
0,
0.05104399845004082
],
[
0,
0,
0.07567500323057175
],
[
0,
0,
0.10006000101566315
],
[
0,
0,
0.12493599951267242
],
[
0,
0,
0.14996400475502014
],
[
0,
0,
0.174988001585... | {
"a": 3.388608455657959,
"b": 3.388608455657959,
"c": 137.7023468017578,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | Zr40S27 | hard_negative | false | null | 0 | 0.147755 | -1.292167 | true | [
"sulfide",
"metallic"
] | null |
mp-1120762 | [
"S",
"Cd"
] | [
48,
48,
16
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5787349939346313
],
[
0.3333333432674408,
0.6666666865348816,
0.9327170252799988
],
[
0.3333333432674408,
0.6666666865348816,
0.3657050132751465
]
] | {
"a": 3.962670087814331,
"b": 3.962670087814331,
"c": 5.809192180633545,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | Cd2S | general_inorganic | false | null | 0.6239 | 0.222422 | -0.295317 | false | [
"sulfide"
] | null |
mp-1203179 | [
"I",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 36 | 2 | [
[
0,
0,
0.9797611832618713
],
[
0,
0,
0.8956140279769897
],
[
0,
0,
0.8119953274726868
],
[
0,
0,
0.7288916110992432
],
[
0,
0,
0.6454936265945435
],
[
0,
0,
0.5622447729110718
],
[
0.6666666865348816,
0.33333334... | {
"a": 4.629981994628906,
"b": 4.629981994628906,
"c": 87.85810852050781,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | PbI2 | general_inorganic | false | null | 2.282 | 0.000802 | -0.921065 | false | [
"halide"
] | null |
mp-1215293 | [
"Mn",
"Zr"
] | [
40,
40,
40,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 12 | 2 | [
[
0,
0,
0.5534530282020569
],
[
0,
0,
0.935280978679657
],
[
0.3333333432674408,
0.6666666865348816,
0.07378300279378891
],
[
0.6666666865348816,
0.3333333432674408,
0.5010420083999634
],
[
0.6666666865348816,
0.3333333432674408,
0.00329499... | {
"a": 4.87040901184082,
"b": 4.87040901184082,
"c": 7.989349842071533,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | ZrMn3 | hard_negative | false | null | 0 | 0.087385 | -0.053176 | true | [
"metallic"
] | null |
mp-1216967 | [
"N",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 26 | 2 | [
[
0,
0,
0.2407120019197464
],
[
0,
0,
0.5715810060501099
],
[
0,
0,
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],
[
0.6666666865348816,
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],
[
0.6666666865348816,
0.3333333432674408,
0.4269999861717224
],
[
0.666666686... | {
"a": 2.886561632156372,
"b": 2.886561632156372,
"c": 42.99285888671875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | W7N6 | hard_negative | false | null | 0 | 0.145784 | -0.282912 | true | [
"metallic"
] | null |
mp-1218093 | [
"Co",
"Ta"
] | [
73,
73,
73,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 12 | 2 | [
[
0,
0,
0.45312899351119995
],
[
0,
0,
0.06999800354242325
],
[
0.3333333432674408,
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0.906059980392456
],
[
0.6666666865348816,
0.3333333432674408,
0.5009099841117859
],
[
0.6666666865348816,
0.3333333432674408,
0.0049840... | {
"a": 4.699100017547607,
"b": 4.699100017547607,
"c": 7.665768146514893,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | TaCo3 | hard_negative | false | null | 0 | 0.106432 | -0.133735 | true | [
"metallic"
] | null |
mp-1220475 | [
"S",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | 15 | 2 | [
[
0.14630499482154846,
0.2926099896430969,
0.5001829862594604
],
[
0.14630499482154846,
0.8536949753761292,
0.5001829862594604
],
[
0.7073900103569031,
0.8536949753761292,
0.5001829862594604
],
[
0.18723799288272858,
0.37447598576545715,
0.0026849999558180... | {
"a": 6.737753868103027,
"b": 6.737753868103027,
"c": 6.46268892288208,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | Nb7S8 | hard_negative | false | null | 0 | 0.069394 | -1.227522 | true | [
"sulfide",
"metallic"
] | null |
mp-1220681 | [
"Se",
"Nb"
] | [
41,
41,
34,
34,
34
] | 5 | 2 | [
[
0,
0,
0.4961625039577484
],
[
0,
0,
0.751783549785614
],
[
0.6666666865348816,
0.3333333432674408,
0.6276822090148926
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[
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[
0.6666666865348816,
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0.87490344... | {
"a": 3.4613547325134277,
"b": 3.4613547325134277,
"c": 13.66157341003418,
"alpha": 90,
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"gamma": 120
} | 156 | Nb2Se3 | hard_negative | false | null | 0 | 0.11302 | -0.896609 | true | [
"metallic"
] | null |
mp-1224450 | [
"In",
"Te"
] | [
49,
49,
52,
52,
52
] | 5 | 2 | [
[
0,
0,
0.9687150120735168
],
[
0.6666666865348816,
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0.38118699193000793
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[
0,
0,
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],
[
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[
0.3333333432674408,
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0.849946... | {
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"b": 4.566798686981201,
"c": 10.641324996948242,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | In2Te3 | hard_negative | false | null | 0 | 0.213348 | -0.233252 | true | [
"metallic"
] | null |
mp-1224879 | [
"S",
"Ga"
] | [
31,
31,
31,
31,
16,
16,
16,
16,
16,
16
] | 10 | 2 | [
[
0,
0,
0.17266100645065308
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[
0,
0,
0.4934470057487488
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[
0,
0,
0.8202430009841919
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[
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[
0,
0,
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[
0,
0,
0.3766460120677948
],
[... | {
"a": 3.8765552043914795,
"b": 3.8765552043914795,
"c": 19.118350982666016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | Ga2S3 | hard_negative | false | null | 0 | 0.48475 | -0.312764 | true | [
"sulfide",
"metallic"
] | null |
mp-1226978 | [
"Cd",
"Au"
] | [
48,
48,
48,
79,
79,
79,
79,
79,
79,
79,
79
] | 11 | 2 | [
[
0,
0,
0.7084029912948608
],
[
0,
0,
0.5416250228881836
],
[
0,
0,
0.37431201338768005
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[
0,
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0.20792099833488464
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[
0,
0,
0.042431000620126724
],
[
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[
... | {
"a": 3.019090414047241,
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"c": 28.5427303314209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | Cd3Au8 | hard_negative | false | null | 0 | 0.162706 | 0.003604 | true | [
"metallic"
] | null |
mp-1227597 | [
"Be",
"Ir"
] | [
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4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
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4,
4,
4,
4,
4,
4,
4,
4,
77,
77,
77,
77,
77,
77,
77
] | 53 | 2 | [
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[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 120
} | 156 | Be46Ir7 | hard_negative | false | null | 0 | 0.038381 | -0.205399 | true | [
"metallic"
] | null |
mp-1227622 | [
"Be",
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] | [
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4,
4,
4,
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4,
4,
4,
4,
4,
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4,
4,
4,
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4,
4,
4,
4,
44,
44,
44,
44,
44,
44,
44
] | 53 | 2 | [
[
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[
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[
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"a": 4.18019962310791,
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"c": 32.84404373168945,
"alpha": 90,
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"gamma": 120
} | 156 | Be46Ru7 | hard_negative | false | null | 0 | 0.150674 | -0.094058 | true | [
"metallic"
] | null |
mp-1227672 | [
"Be",
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4,
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4,
4,
4,
4,
45,
45,
45,
45,
45,
45,
45
] | 53 | 2 | [
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[
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[
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0,
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[
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0.33333... | {
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} | 156 | Be46Rh7 | hard_negative | false | null | 0 | 0.063322 | -0.170261 | true | [
"metallic"
] | null |
mp-1227691 | [
"Be",
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4,
4,
4,
76,
76,
76,
76,
76,
76,
76
] | 53 | 2 | [
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[
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[
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[
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0.33333... | {
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"alpha": 90,
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"gamma": 120
} | 156 | Be46Os7 | hard_negative | false | null | 0 | 0.166461 | -0.073484 | true | [
"metallic"
] | null |
mp-1228684 | [
"B",
"Pt"
] | [
5,
5,
78,
78,
78
] | 5 | 2 | [
[
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[
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[
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[
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0.5362690... | {
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"c": 7.367966175079346,
"alpha": 90,
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"gamma": 120
} | 156 | B2Pt3 | hard_negative | false | null | 0 | 0.058686 | -0.126046 | true | [
"metallic"
] | null |
mp-1232344 | [
"S",
"Re"
] | [
75,
16,
16
] | 3 | 2 | [
[
0,
0,
0.2327450066804886
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[
0,
0,
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[
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]
] | {
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"c": 7.405113220214844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | ReS2 | hard_negative | false | null | 0 | 0.621667 | -0.280516 | true | [
"sulfide",
"metallic"
] | null |
mp-1355579 | [
"O",
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8,
8,
8,
8,
8,
8,
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8,
8,
8,
8
] | 36 | 2 | [
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[
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[
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],
[
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0.1674370020627975... | {
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"c": 14.363184928894043,
"alpha": 90,
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"gamma": 120
} | 156 | FeO2 | hard_negative | false | null | 0 | 0.279947 | -1.142629 | true | [
"oxide",
"metallic"
] | null |
mp-1356217 | [
"O",
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8,
8,
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8
] | 36 | 2 | [
[
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[
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[
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[
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... | {
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"c": 14.609582901000977,
"alpha": 90,
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"gamma": 120
} | 156 | SnO2 | hard_negative | false | null | 0 | 0.298114 | -1.809368 | true | [
"oxide",
"metallic"
] | null |
mp-1356781 | [
"O",
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] | [
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27,
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8,
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8
] | 36 | 2 | [
[
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[
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[
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[
0.32206401228904724,
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0.833303987979888... | {
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"c": 13.993839263916016,
"alpha": 90,
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"gamma": 120
} | 156 | CoO2 | hard_negative | false | null | 0 | 0.103942 | -0.968491 | true | [
"oxide",
"metallic"
] | null |
mp-1358572 | [
"O",
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24,
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] | 36 | 2 | [
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[
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[
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... | {
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"c": 14.362117767333984,
"alpha": 90,
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"gamma": 120
} | 156 | CrO2 | hard_negative | false | null | 0 | 0.185105 | -1.862596 | true | [
"oxide",
"metallic"
] | null |
mp-553880 | [
"S",
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] | 52 | 2 | [
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[
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"alpha": 90,
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} | 156 | ZnS | general_inorganic | false | null | 2.0298 | 0.000414 | -0.962284 | false | [
"sulfide"
] | null |
mp-553916 | [
"S",
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] | 48 | 2 | [
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[
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0.... | {
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} | 156 | ZnS | general_inorganic | false | null | 2.0251 | 0.000253 | -0.962445 | false | [
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mp-554004 | [
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[
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} | 156 | ZnS | general_inorganic | false | null | 2.0279 | 0.001013 | -0.961686 | false | [
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] | null |
mp-554986 | [
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[
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} | 156 | ZnS | general_inorganic | false | null | 2.0291 | 0.000997 | -0.961701 | false | [
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mp-555666 | [
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} | 156 | ZnS | general_inorganic | false | null | 1.8581 | 0.000281 | -0.962417 | false | [
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mp-555773 | [
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} | 156 | ZnS | general_inorganic | false | null | 2.0281 | 0.000382 | -0.962316 | false | [
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mp-555779 | [
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} | 156 | ZnS | general_inorganic | false | null | 2.0195 | 0.000175 | -0.962523 | false | [
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mp-555782 | [
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} | 156 | ZnS | general_inorganic | false | null | 1.9917 | 0.000364 | -0.962335 | false | [
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mp-556000 | [
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} | 156 | ZnS | general_inorganic | false | null | 2.0254 | 0.000611 | -0.962088 | false | [
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mp-556161 | [
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} | 156 | ZnS | general_inorganic | false | null | 1.4296 | 0.000564 | -0.962134 | false | [
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mp-556485 | [
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} | 156 | ZnS | hard_negative | false | null | 0 | 0.210594 | -0.752105 | true | [
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mp-557308 | [
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} | 156 | ZnS | general_inorganic | false | null | 2.0245 | 0.000355 | -0.962343 | false | [
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mp-567178 | [
"I",
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} | 156 | PbI2 | general_inorganic | false | null | 2.3872 | 0.000854 | -0.921012 | false | [
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mp-567199 | [
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0... | {
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} | 156 | PbI2 | general_inorganic | false | null | 2.3538 | 0.000816 | -0.921051 | false | [
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mp-567246 | [
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} | 156 | PbI2 | general_inorganic | false | null | 2.4016 | 0.000865 | -0.921002 | false | [
"halide"
] | null |
mp-568619 | [
"C",
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[
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0.5997... | {
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} | 156 | SiC | general_inorganic | false | null | 1.751 | 0.001018 | -0.304928 | false | null | null |
mp-568656 | [
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[
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} | 156 | SiC | general_inorganic | false | null | 2.0052 | 0.000106 | -0.30584 | false | null | null |
mp-568696 | [
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] | 28 | 2 | [
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[
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0.85712... | {
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} | 156 | SiC | general_inorganic | false | null | 1.8139 | 0.000021 | -0.305926 | false | null | null |
mp-568735 | [
"C",
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[
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} | 156 | SiC | general_inorganic | false | null | 1.998 | 0.000151 | -0.305795 | false | null | null |
mp-569468 | [
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] | 48 | 2 | [
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[
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} | 156 | CdI2 | general_inorganic | false | null | 2.4139 | 0.000414 | -0.82667 | false | [
"halide"
] | null |
mp-569611 | [
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] | 51 | 2 | [
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[
... | {
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} | 156 | CdI2 | general_inorganic | false | null | 2.3628 | 0.001056 | -0.826027 | false | [
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] | null |
mp-569964 | [
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[
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... | {
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} | 156 | CdI2 | general_inorganic | false | null | 2.3769 | 0.000313 | -0.82677 | false | [
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] | null |
mp-570136 | [
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53,
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] | 12 | 2 | [
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[
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} | 156 | CuI | general_inorganic | false | null | 1.4615 | 0.000345 | -0.343073 | false | [
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] | null |
mp-570165 | [
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0.3333333432674408,
0.6666666865348816,
0.3607064187526703
],
[
0,
0,
0.6944485902786255
],
[
0,
0,
0.9162677526473999
],
[
0.6666666865348816,
0.3333333432674408,
0.5837342143058777
],
[
0.6666666865... | {
"a": 4.285091876983643,
"b": 4.285091876983643,
"c": 64.555419921875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CdI2 | general_inorganic | false | null | 2.3983 | 0.000203 | -0.82688 | false | [
"halide"
] | null |
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