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-31100 | [
"Ce",
"Ir"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 36 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.19489173591136932
],
[
0,
0,
0.13844160735607147
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.5282250642776489
],
... | {
"a": 5.2976837158203125,
"b": 5.2976837158203125,
"c": 26.449359893798828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CeIr3 | hard_negative | false | null | 0 | 0.004136 | -0.629212 | true | [
"metallic"
] | null |
mp-32584 | [
"N",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
... | 132 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9326423406600952
],
[
0.3333333432674408,
0.6666666865348816,
0.9474470019340515
],
[
0.6666666865348816,
0.3333333432674408,
0.9733840227127075
],
[
0,
0,
0
],
[
0.3333333432674408,
0.666666686534881... | {
"a": 3.0473248958587646,
"b": 3.0473248958587646,
"c": 181.77523803710938,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ti19N25 | hard_negative | false | null | 0 | 0.368609 | -1.309149 | true | [
"metallic"
] | null |
mp-34202 | [
"Te",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2698369026184082
],
[
0.3333333432674408,
0.6666666865348816,
0.063496433198452
],
[
0,
0,
0.6031702160835266
],
[
0,
0,
0.3968297839164734
],
[
0.6666666865348816,
0.3333333432674408,
0.936503589... | {
"a": 4.418130397796631,
"b": 4.418130397796631,
"c": 32.25729751586914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Bi2Te3 | general_inorganic | false | null | 0.3388 | 0 | -0.274401 | false | null | null |
mp-356 | [
"Co",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 57 | 2 | [
[
0.6666666865348816,
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0.6773148775100708
],
[
0.6666666865348816,
0.3333333432674408,
0.989351749420166
],
[
0.3333333432674408,
0.6666666865348816,
0.010648236609995365
],
[
0.3333333432674408,
0.6666666865348816,
0.3226850926876068
... | {
"a": 8.354058265686035,
"b": 8.354058265686035,
"c": 12.163335800170898,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Nd2Co17 | hard_negative | false | null | 0 | 0 | -0.019606 | true | [
"metallic"
] | null |
mp-369 | [
"Al",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
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
] | 36 | 2 | [
[
0,
0,
0.7827285528182983
],
[
0.3333333432674408,
0.6666666865348816,
0.8839380741119385
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.11606190353631973
],
[
0,
0,
0.21727143228054047
],
[
0.6666666865348816,
0.3... | {
"a": 6.2026238441467285,
"b": 6.2026238441467285,
"c": 20.973953247070312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TbAl3 | hard_negative | false | null | 0 | 0.011454 | -0.477281 | true | [
"metallic"
] | null |
mp-411 | [
"Co",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36 | 2 | [
[
0,
0,
0.1417686492204666
],
[
0.6666666865348816,
0.3333333432674408,
0.191564679145813
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.4751019775867462
],
[
0.3333333432674408,
0.6666666865348816,
0.5248979926109314
],
[
... | {
"a": 4.974809169769287,
"b": 4.974809169769287,
"c": 23.947429656982422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | ErCo3 | hard_negative | false | null | 0 | 0 | -0.187153 | true | [
"metallic"
] | null |
mp-467 | [
"N",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 21 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.22191913425922394
],
[
0.6666666865348816,
0.3333333432674408,
0.11141420155763626
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.3333333432674408,
0.5552524924278259
],
... | {
"a": 3.8754425048828125,
"b": 3.8754425048828125,
"c": 27.461143493652344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Th3N4 | general_inorganic | false | null | 1.4415 | 0 | -1.884495 | false | null | null |
mp-504594 | [
"Br",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8737773299217224
],
[
0,
0,
0.7928893566131592
],
[
0,
0,
0.20711064338684082
],
[
0.6666666865348816,
0.3333333432674408,
0.12622269988059998
],
[
0.6666666865348816,
0.3333333432674408,
0.540443... | {
"a": 3.534416675567627,
"b": 3.534416675567627,
"c": 28.855995178222656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | ZrBr | hard_negative | false | null | 0 | 0 | -1.270966 | true | [
"halide",
"metallic"
] | null |
mp-510322 | [
"Co",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 54 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.23387932777404785
],
[
0,
0,
0.09945400059223175
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.5672126412391663
],
... | {
"a": 4.76185417175293,
"b": 4.76185417175293,
"c": 35.85832977294922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | UCo5 | hard_negative | false | null | 0 | 0.09646 | 0.041951 | true | [
"metallic"
] | null |
mp-528 | [
"Zn",
"U"
] | [
92,
92,
92,
92,
92,
92,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 57 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9956915378570557
],
[
0.6666666865348816,
0.3333333432674408,
0.6709750890731812
],
[
0.3333333432674408,
0.6666666865348816,
0.32902488112449646
],
[
0.3333333432674408,
0.6666666865348816,
0.004308446776121855
... | {
"a": 8.910063743591309,
"b": 8.910063743591309,
"c": 12.955057144165039,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | U2Zn17 | hard_negative | false | null | 0 | 0.045032 | -0.019792 | true | [
"metallic"
] | null |
mp-534 | [
"B",
"N"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
7,
7,
7,
7,
7,
7
] | 45 | 2 | [
[
0.6556559801101685,
0.8278279900550842,
0.024602999910712242
],
[
0.17217199504375458,
0.34434399008750916,
0.024602999910712242
],
[
0.17217199504375458,
0.8278279900550842,
0.024602999910712242
],
[
0.4944946765899658,
0.5055053234100342,
0.30873033404... | {
"a": 5.491309642791748,
"b": 5.491309642791748,
"c": 12.41135311126709,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | B13N2 | hard_negative | false | null | 0 | 0.135494 | -0.241301 | true | [
"metallic"
] | null |
mp-540743 | [
"Zn",
"Th"
] | [
90,
90,
90,
90,
90,
90,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 57 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.6709640026092529
],
[
0.6666666865348816,
0.3333333432674408,
0.9957026243209839
],
[
0.3333333432674408,
0.6666666865348816,
0.0042973468080163
],
[
0.3333333432674408,
0.6666666865348816,
0.32903599739074707
... | {
"a": 8.958549499511719,
"b": 8.958549499511719,
"c": 13.095477104187012,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Th2Zn17 | hard_negative | false | null | 0 | 0 | -0.251835 | true | [
"metallic"
] | null |
mp-540884 | [
"Cl",
"Y"
] | [
39,
39,
39,
39,
39,
39,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.11710640043020248
],
[
0,
0,
0.21622693538665771
],
[
0.3333333432674408,
0.6666666865348816,
0.4504397511482239
],
[
0.6666666865348816,
0.3333333432674408,
0.5495602488517761
],
[
0,
0,
0.783773... | {
"a": 3.748173713684082,
"b": 3.748173713684082,
"c": 28.13737678527832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | YCl | hard_negative | false | null | 0 | 0.03711 | -1.706725 | true | [
"halide",
"metallic"
] | null |
mp-541180 | [
"Te",
"Pt"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 30 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4109093248844147
],
[
0,
0,
0.46337220072746277
],
[
0,
0,
0.3592008054256439
],
[
0,
0,
0.25575733184814453
],
[
0.3333333432674408,
0.6666666865348816,
0.20329447090625763
],
[
0.3333333... | {
"a": 4.017393112182617,
"b": 4.017393112182617,
"c": 53.28645324707031,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Te3Pt2 | hard_negative | false | null | 0 | 0 | -0.436932 | true | [
"metallic"
] | null |
mp-541837 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 15 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7317683100700378
],
[
0.6666666865348816,
0.3333333432674408,
0.934898316860199
],
[
0.3333333432674408,
0.6666666865348816,
0.06510166823863983
],
[
0.3333333432674408,
0.6666666865348816,
0.26823166012763977
... | {
"a": 4.191366672515869,
"b": 4.191366672515869,
"c": 29.928688049316406,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Bi2Se3 | general_inorganic | false | null | 0.3769 | 0 | -0.434077 | false | null | null |
mp-541885 | [
"In",
"Te"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 21 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.09329966455698013
],
[
0.3333333432674408,
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0.24003367125988007
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
0,
0.42663300037384033
],
... | {
"a": 4.340575695037842,
"b": 4.340575695037842,
"c": 41.53927993774414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | In3Te4 | hard_negative | false | null | 0 | 0.068132 | -0.38397 | true | [
"metallic"
] | null |
mp-542177 | [
"Al",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
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
] | 36 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.21868368983268738
],
[
0.6666666865348816,
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],
[
0.6666666865348816,
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],
[
0.6666666865348816,
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0.5520170331001282
],
... | {
"a": 6.148487567901611,
"b": 6.148487567901611,
"c": 21.185380935668945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | PuAl3 | hard_negative | false | null | 0 | 0.012048 | -0.394967 | true | [
"metallic"
] | null |
mp-542327 | [
"Co",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 72 | 2 | [
[
0,
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0
],
[
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],
[
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],
[
0,
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],
[
0.6666666865348816,
0.3... | {
"a": 4.887415409088135,
"b": 4.887415409088135,
"c": 49.11186218261719,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ce5Co19 | hard_negative | false | null | 0 | 0.018929 | -0.127443 | true | [
"metallic"
] | null |
mp-542333 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 42 | 2 | [
[
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[
0,
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[
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[
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0.196283... | {
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"b": 3.8737897872924805,
"c": 48.217159271240234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Cu9S5 | hard_negative | false | null | 0 | 0.072211 | -0.155012 | true | [
"sulfide",
"metallic"
] | null |
mp-542437 | [
"Zn",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
30,
30,
30,
30,
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30,
30,
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30,
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30,
30,
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30,
... | 57 | 2 | [
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[
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"c": 12.987201690673828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Gd2Zn17 | hard_negative | false | null | 0 | 0 | -0.267962 | true | [
"metallic"
] | null |
mp-542458 | [
"Zn",
"Ce"
] | [
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58,
58,
58,
58,
58,
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30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 57 | 2 | [
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[
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0,
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[
0.6666666865348816,
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0.670875... | {
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"b": 8.951647758483887,
"c": 13.096779823303223,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ce2Zn17 | hard_negative | false | null | 0 | 0 | -0.241285 | true | [
"metallic"
] | null |
mp-542615 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 21 | 2 | [
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[
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[
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[
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[
0,
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[... | {
"a": 4.331631660461426,
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"c": 38.98257827758789,
"alpha": 90,
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"gamma": 120
} | 166 | Bi3Se4 | hard_negative | false | null | 0 | 0.074108 | -0.339299 | true | [
"metallic"
] | null |
mp-555037 | [
"S",
"Ta"
] | [
73,
73,
73,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0,
0,
0
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[
0.6666666865348816,
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[
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[
0,
0,
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[... | {
"a": 3.383439064025879,
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"c": 19.05423927307129,
"alpha": 90,
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"gamma": 120
} | 166 | TaS2 | hard_negative | false | null | 0 | 0.017768 | -1.363305 | true | [
"sulfide",
"metallic"
] | null |
mp-555170 | [
"B",
"S"
] | [
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
16,
16,
16
] | 39 | 2 | [
[
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0.31868600845336914,
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[
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0.5601253509521484,
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[
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0.3042803406715393
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[
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0.5601253509521484,
0.55022031068801... | {
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"c": 11.680496215820312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | B12S | hard_negative | false | null | 0 | 0.411463 | 0.317258 | true | [
"sulfide",
"metallic"
] | null |
mp-557762 | [
"S",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 2 | [
[
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[
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[
1,
1,
0.5
],
[
0,
0,
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],... | {
"a": 3.4520633220672607,
"b": 3.4520633220672607,
"c": 26.589923858642578,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TiS | hard_negative | false | null | 0 | 0.139422 | -1.579941 | true | [
"sulfide",
"metallic"
] | null |
mp-558110 | [
"S",
"Ti"
] | [
22,
22,
22,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0,
0,
0
],
[
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[
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[
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],
[
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0.333333343267440... | {
"a": 3.426290988922119,
"b": 3.426290988922119,
"c": 25.532318115234375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TiS2 | hard_negative | false | null | 0 | 0.001921 | -1.605593 | true | [
"sulfide",
"metallic"
] | null |
mp-558544 | [
"S",
"Mo"
] | [
42,
42,
42,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0,
0,
0
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[
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[
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[
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],
[
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[... | {
"a": 3.1897778511047363,
"b": 3.1897778511047363,
"c": 18.976001739501953,
"alpha": 90,
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"gamma": 120
} | 166 | MoS2 | hard_negative | false | null | 0 | 0.279717 | -0.686425 | true | [
"sulfide",
"metallic"
] | null |
mp-559400 | [
"Be",
"F"
] | [
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4,
4,
4,
4,
4,
4,
4,
4,
4,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9... | 108 | 2 | [
[
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[
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[
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],
[
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0.43662863969802856... | {
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"c": 14.353736877441406,
"alpha": 90,
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"gamma": 120
} | 166 | BeF2 | general_inorganic | false | null | 8.1837 | 0.002428 | -3.548648 | false | [
"halide"
] | null |
mp-559605 | [
"O",
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] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
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8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 54 | 2 | [
[
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[
0.1263130009174347,
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[
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],
[
0.7473739981651306,
0.8736870288848877,
0.0674780011177063
]... | {
"a": 14.493392944335938,
"b": 14.493392944335938,
"c": 5.065046787261963,
"alpha": 90,
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"gamma": 120
} | 166 | SiO2 | general_inorganic | false | null | 4.0451 | 0.238962 | -3.03387 | false | [
"oxide",
"silicate"
] | null |
mp-567306 | [
"Li",
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] | [
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3,
3,
3,
3,
3,
3,
3,
3,
3,
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 60 | 2 | [
[
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[
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[
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],
[
0.4681122303009033,
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... | {
"a": 8.423964500427246,
"b": 8.423964500427246,
"c": 17.04863166809082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Li3Ga7 | hard_negative | true | 18 | 0 | 0.024923 | -0.254432 | true | [
"li",
"metallic"
] | null |
mp-567456 | [
"Ca",
"Ge"
] | [
20,
20,
20,
32,
32,
32,
32,
32,
32
] | 9 | 2 | [
[
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0,
0
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[
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[
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[
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],
[
0,
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],
... | {
"a": 3.975372552871704,
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"c": 15.74283218383789,
"alpha": 90,
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"gamma": 120
} | 166 | CaGe2 | hard_negative | false | null | 0 | 0 | -0.55544 | true | [
"metallic"
] | null |
mp-567724 | [
"Se",
"Ta"
] | [
73,
73,
73,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
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0,
0
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[
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[
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[
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[
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],
... | {
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"c": 19.936967849731445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TaSe2 | hard_negative | false | null | 0 | 0.031743 | -0.900311 | true | [
"metallic"
] | null |
mp-567747 | [
"Co",
"Mo"
] | [
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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27,
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27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 39 | 2 | [
[
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],
[
0.8330373167991638,
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[
0,
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],
[
0.833629310131073,
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],
[
0.8330373167991638,
0.166962668299675,... | {
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"c": 25.531936645507812,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Co7Mo6 | hard_negative | false | null | 0 | 0.011533 | 0.011533 | true | [
"metallic"
] | null |
mp-568012 | [
"Zn",
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] | [
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... | 57 | 2 | [
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[
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... | {
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"c": 12.950408935546875,
"alpha": 90,
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"gamma": 120
} | 166 | Tb2Zn17 | hard_negative | false | null | 0 | 0 | -0.281013 | true | [
"metallic"
] | null |
mp-568233 | [
"Cd",
"I"
] | [
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48,
48,
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53,
53,
53,
53,
53,
53,
53,
53,
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] | 18 | 2 | [
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[
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[
0.66666668... | {
"a": 4.29577112197876,
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"c": 43.7997932434082,
"alpha": 90,
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"gamma": 120
} | 166 | CdI2 | general_inorganic | false | null | 2.3662 | 0.000693 | -0.826391 | false | [
"halide"
] | null |
mp-568289 | [
"Cd",
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] | [
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48,
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48,
48,
48,
48,
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53,
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53,
53,
53,
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] | 27 | 2 | [
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[... | {
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"alpha": 90,
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} | 166 | CdI2 | general_inorganic | false | null | 2.3663 | 0.00205 | -0.825033 | false | [
"halide"
] | null |
mp-568690 | [
"Br",
"Cd"
] | [
48,
48,
48,
35,
35,
35,
35,
35,
35
] | 9 | 2 | [
[
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0,
0
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[
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[... | {
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} | 166 | CdBr2 | general_inorganic | false | null | 2.8798 | 0.000126 | -1.226344 | false | [
"halide"
] | null |
mp-568692 | [
"Br",
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[
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} | 166 | In4Br7 | general_inorganic | false | null | 2.2604 | 0.016081 | -1.098389 | false | [
"halide"
] | null |
mp-568945 | [
"Co",
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} | 166 | DyCo3 | hard_negative | false | null | 0 | 0 | -0.154754 | true | [
"metallic"
] | null |
mp-569100 | [
"Rh",
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} | 166 | LaRh3 | hard_negative | false | null | 0 | 0.003792 | -0.522051 | true | [
"metallic"
] | null |
mp-569196 | [
"Ni",
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} | 166 | YNi3 | hard_negative | false | null | 0 | 0 | -0.384445 | true | [
"metallic"
] | null |
mp-569509 | [
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} | 166 | Er2Co7 | hard_negative | false | null | 0 | 0.00505 | -0.162331 | true | [
"metallic"
] | null |
mp-569594 | [
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] | 39 | 2 | [
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[
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} | 166 | Fe7Mo6 | hard_negative | false | null | 0 | 0.006873 | 0.002907 | true | [
"metallic"
] | null |
mp-569783 | [
"Fe",
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} | 166 | ErFe3 | hard_negative | false | null | 0 | 0 | -0.099301 | true | [
"metallic"
] | null |
mp-569960 | [
"Zn",
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35
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} | 166 | ZnBr2 | general_inorganic | false | null | 3.2673 | 0.085263 | -1.182396 | false | [
"halide"
] | null |
mp-570369 | [
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} | 166 | Ce16Ru9 | hard_negative | false | null | 0 | 0 | -0.326099 | true | [
"metallic"
] | null |
mp-570400 | [
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] | 51 | 2 | [
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} | 166 | Ba7Al10 | hard_negative | false | null | 0 | 0 | -0.230753 | true | [
"metallic"
] | null |
mp-570872 | [
"Co",
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} | 166 | CeCo3 | hard_negative | false | null | 0 | 0.027812 | -0.147834 | true | [
"metallic"
] | null |
mp-571149 | [
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} | 166 | Tb2Fe17 | hard_negative | false | null | 0 | 0.019776 | -0.00276 | true | [
"metallic"
] | null |
mp-571334 | [
"Co",
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0.3... | {
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"alpha": 90,
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} | 166 | PrCo3 | hard_negative | false | null | 0 | 0.028133 | 0.026595 | true | [
"metallic"
] | null |
mp-571655 | [
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] | [
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] | 45 | 2 | [
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[
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... | {
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} | 166 | B4C | hard_negative | false | null | 0 | 0.901827 | 0.771255 | true | [
"metallic"
] | null |
mp-573588 | [
"Cd",
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} | 166 | CdI2 | general_inorganic | false | null | 2.4027 | 0.038629 | -0.788455 | false | [
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] | null |
mp-574189 | [
"I",
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[... | {
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} | 166 | PbI2 | general_inorganic | false | null | 2.1419 | 0.004284 | -0.917583 | false | [
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] | null |
mp-574339 | [
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} | 166 | Y2Ni7 | hard_negative | false | null | 0 | 0 | -0.371769 | true | [
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] | null |
mp-576 | [
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} | 166 | B13C2 | hard_negative | false | null | 0 | 0 | -0.094897 | true | [
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mp-580062 | [
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} | 166 | Bi8Te9 | hard_negative | false | null | 0.0815 | 0.007294 | -0.234825 | false | null | null |
mp-581734 | [
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} | 166 | Gd2Fe17 | hard_negative | false | null | 0 | 0.000335 | -0.005382 | true | [
"metallic"
] | null |
mp-624 | [
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} | 166 | B6As | general_inorganic | false | null | 2.6454 | 0 | -0.209189 | false | null | null |
mp-636105 | [
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} | 166 | MnGa | hard_negative | false | null | 0 | 0.050605 | -0.222036 | true | [
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mp-636403 | [
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} | 166 | PuNi3 | hard_negative | false | null | 0 | 0 | -0.125321 | true | [
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mp-640058 | [
"I",
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} | 166 | PbI2 | general_inorganic | false | null | 2.4009 | 0.005043 | -0.916824 | false | [
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mp-640862 | [
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} | 166 | Sb16Te3 | hard_negative | false | null | 0 | 0 | -0.113499 | true | [
"metallic"
] | null |
mp-644311 | [
"Cu",
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} | 166 | CuPt | hard_negative | false | null | 0 | 0 | -0.182472 | true | [
"metallic"
] | null |
mp-654 | [
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} | 166 | Ce2Fe17 | hard_negative | false | null | 0 | 0.041154 | 0.015782 | true | [
"metallic"
] | null |
mp-669332 | [
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} | 166 | Mn3Bi | hard_negative | false | null | 0 | 0.629964 | 0.629964 | true | [
"metallic"
] | null |
mp-669713 | [
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} | 166 | Gd2Ni7 | hard_negative | false | null | 0 | 0 | -0.369857 | true | [
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] | null |
mp-673817 | [
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} | 166 | Rb3P11 | hard_negative | false | null | 0 | 0.574735 | 0.257386 | true | [
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] | null |
mp-684956 | [
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} | 166 | Tl2O3 | general_inorganic | false | null | 0.1854 | 0.133609 | -0.966829 | false | [
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] | null |
mp-685079 | [
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} | 166 | Nb32N27 | hard_negative | false | null | 0 | 0.205152 | -0.97455 | true | [
"metallic"
] | null |
mp-692 | [
"C",
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} | 166 | Tb2C | hard_negative | false | null | 0 | 0 | -0.417312 | true | [
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] | null |
mp-7096 | [
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} | 166 | Fe3S4 | hard_negative | false | null | 0 | 0.214157 | -0.581871 | true | [
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] | null |
mp-714885 | [
"O",
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[
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0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.666666686534881... | {
"a": 3.1970584392547607,
"b": 3.1970584392547607,
"c": 7.180897235870361,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | VO | general_inorganic | false | null | 0.7832 | 0.022485 | -2.089638 | false | [
"oxide"
] | null |
mp-715558 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 42 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.5,
0,
0
],
[
0,
0,
0.8763574957847595
],
[
0.3333333432674408,
0.6666666865348816,
0.7903091907501221
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.3333333... | {
"a": 6.038746356964111,
"b": 6.038746356964111,
"c": 14.835025787353516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Fe3O4 | hard_negative | false | null | 0.0367 | 0.075948 | -1.566694 | false | [
"oxide"
] | null |
mp-7229 | [
"B",
"Mo"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42,
42,
42,
42
] | 21 | 2 | [
[
0,
0,
0.3315899968147278
],
[
0.6666666865348816,
0.3333333432674408,
0.0017433332977816463
],
[
0,
0,
0.1842619925737381
],
[
0.6666666865348816,
0.3333333432674408,
0.1490713357925415
],
[
0.3333333432674408,
0.6666666865348816,
0.16666... | {
"a": 3.086061954498291,
"b": 3.086061954498291,
"c": 21.494884490966797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | B5Mo2 | hard_negative | false | null | 0 | 0.435474 | 0.050924 | true | [
"metallic"
] | null |
mp-723203 | [
"N",
"F"
] | [
7,
7,
7,
7,
7,
7,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0,
0.04146299883723259
],
[
0.6666666865348816,
0.3333333432674408,
0.2918703258037567
],
[
0.6666666865348816,
0.3333333432674408,
0.3747963309288025
],
[
0.3333333432674408,
0.6666666865348816,
0.6252036690711975
],
[
0.3333333432674408,
... | {
"a": 4.166312217712402,
"b": 4.166312217712402,
"c": 13.4889497756958,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | NF | hard_negative | false | null | 0 | 0.633907 | 0.384674 | true | [
"halide",
"metallic"
] | null |
mp-7285 | [
"Ni",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 36 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.11452565342187881
],
[
0,
0,
0.21880768239498138
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.447858989238739
],
[
0.6666666865348816,
0.3333333432674408,
0.552141010761261
],
[... | {
"a": 5.219185829162598,
"b": 5.219185829162598,
"c": 19.08409881591797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | HfNi3 | hard_negative | false | null | 0 | 0.002179 | -0.51544 | true | [
"metallic"
] | null |
mp-730208 | [
"Rb",
"Pd"
] | [
37,
37,
37,
37,
37,
37,
46,
46,
46
] | 9 | 2 | [
[
0,
0,
0.7518016695976257
],
[
0.3333333432674408,
0.6666666865348816,
0.9148650169372559
],
[
0.6666666865348816,
0.3333333432674408,
0.08513499796390533
],
[
0,
0,
0.24819833040237427
],
[
0.3333333432674408,
0.6666666865348816,
0.418468... | {
"a": 5.772091388702393,
"b": 5.772091388702393,
"c": 14.650806427001953,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Rb2Pd | general_inorganic | false | null | 0.7783 | 0.101488 | 0.101488 | false | null | null |
mp-752536 | [
"O",
"Mn"
] | [
25,
25,
25,
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
] | 39 | 2 | [
[
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0.6666666865348816,
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[
0,
0,
0
],
[
0,
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0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
1,
1,
0.5
],
[
0.6666666865348816,
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[... | {
"a": 5.995984077453613,
"b": 5.995984077453613,
"c": 15.386116981506348,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Mn5O8 | hard_negative | false | null | 0 | 0.083594 | -1.886158 | true | [
"oxide",
"metallic"
] | null |
mp-753746 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
8,
8,
8
] | 9 | 2 | [
[
0,
0,
0.26180100440979004
],
[
0.6666666865348816,
0.3333333432674408,
0.07153233140707016
],
[
0.6666666865348816,
0.3333333432674408,
0.5951343178749084
],
[
0.3333333432674408,
0.6666666865348816,
0.40486565232276917
],
[
0.3333333432674408,
... | {
"a": 4.324975490570068,
"b": 4.324975490570068,
"c": 17.81696319580078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Rb2O | general_inorganic | false | null | 0.4534 | 0 | -1.133168 | false | [
"oxide"
] | null |
mp-7541 | [
"P",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
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0.3333333432674408,
0.07927528023719788
],
[
0.6666666865348816,
0.3333333432674408,
0.5873913764953613
],
[
0.3333333432674408,
0.6666666865348816,
0.41260862350463867
],
[
0.3333333432674408,
0.6666666865348816,
0.9207246899604797
... | {
"a": 7.378514289855957,
"b": 7.378514289855957,
"c": 10.833488464355469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | SnP3 | hard_negative | false | null | 0 | 0 | -0.006844 | true | [
"metallic"
] | null |
mp-7542 | [
"P",
"Ge"
] | [
32,
32,
32,
32,
32,
32,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4031992256641388
],
[
0.3333333432674408,
0.6666666865348816,
0.930134117603302
],
[
0,
0,
0.7365325689315796
],
[
0,
0,
0.2634674310684204
],
[
0.6666666865348816,
0.3333333432674408,
0.069865904... | {
"a": 7.023725509643555,
"b": 7.023725509643555,
"c": 10.287333488464355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | GeP3 | hard_negative | false | null | 0 | 0.047298 | 0.042443 | true | [
"metallic"
] | null |
mp-754353 | [
"N",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 21 | 2 | [
[
0,
0,
0.221952885389328
],
[
0.6666666865348816,
0.3333333432674408,
0.1113804429769516
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5552862286567688
],
[
0.3333333432674408,
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],
[
... | {
"a": 3.435443878173828,
"b": 3.435443878173828,
"c": 25.352081298828125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Zr3N4 | general_inorganic | false | null | 0.9844 | 0.051993 | -1.80039 | false | null | null |
mp-754434 | [
"N",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 21 | 2 | [
[
0,
0,
0.22199100255966187
],
[
0.6666666865348816,
0.3333333432674408,
0.11134233325719833
],
[
0,
0,
0
],
[
0.6666666865348816,
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[
0.3333333432674408,
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],
... | {
"a": 3.4091897010803223,
"b": 3.4091897010803223,
"c": 25.234777450561523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Hf3N4 | general_inorganic | false | null | 1.0917 | 0.073505 | -1.900441 | false | null | null |
mp-754720 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
1,
1,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.66666668... | {
"a": 2.8253962993621826,
"b": 2.8253962993621826,
"c": 31.155826568603516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CoO2 | hard_negative | false | null | 0 | 0.140328 | -0.932105 | true | [
"oxide",
"metallic"
] | null |
mp-755413 | [
"O",
"Na"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.27394065260887146
],
[
0.6666666865348816,
0.3333333432674408,
0.13175833225250244
],
[
0,
0,
0.20157499611377716
],
[
0.3333333432674408,
0.6666666865348816,
0.059392668306827545
],
[
0,
0,
0.607... | {
"a": 3.8097662925720215,
"b": 3.8097662925720215,
"c": 23.62864112854004,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Na2O | general_inorganic | false | null | 1.0889 | 0.078973 | -1.346766 | false | [
"oxide"
] | null |
mp-755523 | [
"S",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 2 | [
[
0,
0,
0.082903191447258
],
[
0.6666666865348816,
0.3333333432674408,
0.2504301369190216
],
[
0.6666666865348816,
0.3333333432674408,
0.4162365198135376
],
[
0.3333333432674408,
0.6666666865348816,
0.5837634801864624
],
[
0.3333333432674408,
0... | {
"a": 3.381812572479248,
"b": 3.381812572479248,
"c": 37.90748977661133,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TaS2 | hard_negative | false | null | 0 | 0.016693 | -1.364381 | true | [
"sulfide",
"metallic"
] | null |
mp-755671 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.33333334... | {
"a": 2.855588674545288,
"b": 2.855588674545288,
"c": 27.63810920715332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MnO2 | hard_negative | false | null | 0 | 0.059847 | -1.762681 | true | [
"oxide",
"metallic"
] | null |
mp-759946 | [
"O",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
... | 93 | 2 | [
[
0.8317516446113586,
0.16824834048748016,
0.04195733368396759
],
[
0.8317516446113586,
0.6635033488273621,
0.04195733368396759
],
[
0.33017000555992126,
0.16508500277996063,
0.291375994682312
],
[
0.3333333432674408,
0.6666666865348816,
0.2918656766414642... | {
"a": 6.339138031005859,
"b": 6.339138031005859,
"c": 31.128393173217773,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Sc16O15 | hard_negative | false | null | 0 | 0.054016 | -3.146575 | true | [
"oxide",
"metallic"
] | null |
mp-774295 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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,
26,
... | 165 | 2 | [
[
0.16517899930477142,
0.33035799860954285,
0.954600989818573
],
[
0.496398001909256,
0.7481989860534668,
0.5013350248336792
],
[
0,
0.5,
0
],
[
0.17026866972446442,
0.5851343274116516,
0.831998348236084
],
[
0.501487672328949,
0.49851232767105... | {
"a": 11.736940383911133,
"b": 11.736940383911133,
"c": 14.499566078186035,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Fe23O32 | hard_negative | false | null | 0.0096 | 0.186604 | -1.479474 | false | [
"oxide"
] | null |
mp-7851 | [
"Co",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.21858912706375122
],
[
0.6666666865348816,
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],
[
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],
[
0.6666666865348816,
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],
... | {
"a": 5.109635829925537,
"b": 5.109635829925537,
"c": 18.583904266357422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TaCo3 | hard_negative | false | null | 0 | 0.022571 | -0.217595 | true | [
"metallic"
] | null |
mp-7988 | [
"O",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
8,
8,
8
] | 9 | 2 | [
[
0,
0,
0.25788143277168274
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
0.40878522396087646
],
[
0.3333333432674408,
... | {
"a": 4.1979289054870605,
"b": 4.1979289054870605,
"c": 20.093994140625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Cs2O | general_inorganic | false | null | 0.5832 | 0 | -1.180247 | false | [
"oxide"
] | null |
mp-8079 | [
"B",
"W"
] | [
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
74,
74,
74,
74,
74,
74
] | 21 | 2 | [
[
0.3333333432674408,
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],
[
0,
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],
[
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0.3333333432674408,
0.002243333263322711
],
[
0,
0,
0.3310900032520294
],
[
0.6666666865348816,
0.3333333432674408,
0.14825... | {
"a": 3.0991780757904053,
"b": 3.0991780757904053,
"c": 21.46792221069336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | B5W2 | hard_negative | false | null | 0 | 0.53429 | 0.259371 | true | [
"metallic"
] | null |
mp-8101 | [
"N",
"W"
] | [
74,
74,
74,
7,
7,
7,
7,
7,
7
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
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],
[
0.3333333432674408,
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],
[
0.6666666865348816,
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],
[
0,
0,
0.24048399925231934
],
... | {
"a": 3.3194358348846436,
"b": 3.3194358348846436,
"c": 9.416586875915527,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | WN2 | hard_negative | false | null | 0 | 0.661209 | 0.196788 | true | [
"metallic"
] | null |
mp-843 | [
"Fe",
"Th"
] | [
90,
90,
90,
90,
90,
90,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 57 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.004718676675111055
],
[
0.3333333432674408,
0.6666666865348816,
0.32861465215682983
],
[
0,
0,
0.33805200457572937
],
[
0,
0,
0.6619479656219482
],
[
0.6666666865348816,
0.3333333432674408,
0.6713... | {
"a": 8.551655769348145,
"b": 8.551655769348145,
"c": 12.655474662780762,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Th2Fe17 | hard_negative | false | null | 0 | 0.016285 | -0.017917 | true | [
"metallic"
] | null |
mp-850016 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 42 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.12684500217437744
],
[
0.6666666865348816,
0.3333333432674408,
0.20648832619190216
],
[
0.16666... | {
"a": 6.655893802642822,
"b": 6.655893802642822,
"c": 16.85975456237793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Fe3S4 | hard_negative | false | null | 0 | 0.206078 | -0.58995 | true | [
"sulfide",
"metallic"
] | null |
mp-862656 | [
"Al",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
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,
... | 60 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.13126876950263977
],
[
0.6666666865348816,
0.3333333432674408,
0.20206455886363983
],
[
0.3333333432674408,
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0.06666771322488785
],
[
0.3333333432674408,
0.6666666865348816,
0.26666560769081116
],... | {
"a": 6.0262675285339355,
"b": 6.0262675285339355,
"c": 35.58488845825195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | ErAl3 | hard_negative | false | null | 0 | 0.002504 | -0.457828 | true | [
"metallic"
] | null |
mp-8628 | [
"Te",
"Pt"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 21 | 2 | [
[
0,
0,
0.05279826745390892
],
[
0.6666666865348816,
0.3333333432674408,
0.2805350720882416
],
[
0,
0,
0.2040739208459854
],
[
0.6666666865348816,
0.3333333432674408,
0.1292594075202942
],
[
0.6666666865348816,
0.3333333432674408,
0.3861316... | {
"a": 4.004545211791992,
"b": 4.004545211791992,
"c": 36.93997573852539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Te4Pt3 | hard_negative | false | null | 0 | 0 | -0.433025 | true | [
"metallic"
] | null |
mp-865205 | [
"Ni",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 54 | 2 | [
[
0,
0,
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],
[
0,
0,
0.3518814742565155
],
[
0.3333333432674408,
0.6666666865348816,
0.3147851824760437
],
[
0.3333333432674408,
0.6666666865348816,
0.2183494120836258
],
[
0.6666666865348816,
0.3333333432674408,
0.78165060... | {
"a": 4.848855495452881,
"b": 4.848855495452881,
"c": 35.60422897338867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Dy2Ni7 | hard_negative | false | null | 0 | 0 | -0.395253 | true | [
"metallic"
] | null |
mp-865373 | [
"Co",
"Y"
] | [
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
27,
27
] | 12 | 2 | [
[
0,
0,
0.9093611836433411
],
[
0.3333333432674408,
0.6666666865348816,
0.7573055028915405
],
[
0.6666666865348816,
0.3333333432674408,
0.24269449710845947
],
[
0,
0,
0.09063883870840073
],
[
0.3333333432674408,
0.6666666865348816,
0.576027... | {
"a": 3.8752386569976807,
"b": 3.8752386569976807,
"c": 21.110973358154297,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | YCo | hard_negative | false | null | 0 | 0 | -0.163341 | true | [
"metallic"
] | null |
mp-880 | [
"Fe",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 57 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.32563766837120056
],
[
0.3333333432674408,
0.6666666865348816,
0.007695666514337063
],
[
0,
0,
0.6589710116386414
],
[
0,
0,
0.34102898836135864
],
[
0.6666666865348816,
0.3333333432674408,
0.9923... | {
"a": 8.59746265411377,
"b": 8.59746265411377,
"c": 12.522525787353516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Pr2Fe17 | hard_negative | false | null | 0 | 0.056461 | 0.056461 | true | [
"metallic"
] | null |
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