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-13862 | [
"B",
"P"
] | [
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,
15,
15,
15,
15,
15,
15
] | 45 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.4622040092945099,
0.5377960205078125,
0.10481800138950348
],
[
0.4622040092945099,
0.9244080185890198,
0.10481800138950348
],
[
0.07559199631214142,
0.5377960205078125,
0.10481800138950348... | {
"a": 4.8456244468688965,
"b": 4.8456244468688965,
"c": 23.79140853881836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | B13P2 | hard_negative | false | null | 0 | 0.958048 | 0.653572 | true | [
"metallic"
] | null |
mp-1387852 | [
"S",
"Co"
] | [
27,
27,
27,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.27373966574668884
],
[
0.3333333432674408,
0.66666668653488... | {
"a": 3.209726095199585,
"b": 3.209726095199585,
"c": 21.300376892089844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CoS2 | hard_negative | false | null | 0 | 0.118515 | -0.336298 | true | [
"sulfide",
"metallic"
] | null |
mp-1390618 | [
"O",
"Sn"
] | [
50,
50,
50,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0.2371699959039688
],
[
0.6666666865348816,
0.3333333432674408,
0.09616333246231079
],
... | {
"a": 3.2341861724853516,
"b": 3.2341861724853516,
"c": 14.401778221130371,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | SnO2 | general_inorganic | false | null | 1.9299 | 0.153276 | -1.954206 | false | [
"oxide"
] | null |
mp-1393120 | [
"S",
"Fe"
] | [
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
] | 36 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.333333343267440... | {
"a": 6.514026165008545,
"b": 6.514026165008545,
"c": 16.5270938873291,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | FeS2 | hard_negative | false | null | 0 | 0.25064 | -0.596837 | true | [
"sulfide",
"metallic"
] | null |
mp-1413688 | [
"S",
"Cr"
] | [
24,
24,
24,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.06395366787910461
],
[
0.3333333432674408,
0.66666668653488... | {
"a": 3.064429998397827,
"b": 3.064429998397827,
"c": 23.0748233795166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CrS2 | hard_negative | false | null | 0 | 0.053097 | -0.816091 | true | [
"sulfide",
"metallic"
] | null |
mp-1419175 | [
"O",
"Sb"
] | [
51,
51,
51,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.3333333432674408,
0.09809833019971848
],
[
0,
0,
0.23523500561714172
],... | {
"a": 3.416487693786621,
"b": 3.416487693786621,
"c": 13.878485679626465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | SbO2 | hard_negative | false | null | 0 | 0.388283 | -1.450724 | true | [
"oxide",
"metallic"
] | null |
mp-1420871 | [
"O",
"V"
] | [
23,
23,
23,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.045881666243076324
],
[
0.3333333432674408,
0.6666666865348... | {
"a": 2.992725372314453,
"b": 2.992725372314453,
"c": 20.78362464904785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | VO2 | hard_negative | false | null | 0 | 0.307594 | -2.214874 | true | [
"oxide",
"metallic"
] | null |
mp-1421109 | [
"O",
"Cr"
] | [
24,
24,
24,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.04515666514635086
],
[
0.3333333432674408,
0.66666668653488... | {
"a": 2.9748358726501465,
"b": 2.9748358726501465,
"c": 20.610322952270508,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CrO2 | hard_negative | false | null | 0 | 0.22432 | -1.823381 | true | [
"oxide",
"metallic"
] | null |
mp-1422029 | [
"S",
"Mn"
] | [
25,
25,
25,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.2665957808494568
],
[
0.3333333432674408,
0.666666686534881... | {
"a": 3.3621582984924316,
"b": 3.3621582984924316,
"c": 19.58513069152832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MnS2 | hard_negative | false | null | 0 | 0 | -0.799504 | true | [
"sulfide",
"metallic"
] | null |
mp-1426 | [
"Fe",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
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,
0.32547667622566223
],
[
0.3333333432674408,
0.6666666865348816,
0.007856667041778564
],
[
0,
0,
0.658810019493103
],
[
0,
0,
0.34119001030921936
],
[
0.6666666865348816,
0.3333333432674408,
0.99214... | {
"a": 8.528145790100098,
"b": 8.528145790100098,
"c": 12.444899559020996,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Sm2Fe17 | hard_negative | false | null | 0 | 0.022861 | 0.022861 | true | [
"metallic"
] | null |
mp-1426806 | [
"O",
"Ti"
] | [
22,
22,
22,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.28713366389274597
],
[
0.3333333432674408,
0.66666668653488... | {
"a": 2.994662284851074,
"b": 2.994662284851074,
"c": 20.94463348388672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TiO2 | general_inorganic | false | null | 2.6004 | 0.158219 | -3.349836 | false | [
"oxide"
] | null |
mp-1430160 | [
"S",
"Fe"
] | [
26,
26,
26,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.061645667999982834
],
[
0.3333333432674408,
0.6666666865348... | {
"a": 3.2008957862854004,
"b": 3.2008957862854004,
"c": 21.6585693359375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | FeS2 | hard_negative | false | null | 0 | 0.204681 | -0.642796 | true | [
"sulfide",
"metallic"
] | null |
mp-1431292 | [
"O",
"Fe"
] | [
26,
26,
26,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.045773666352033615
],
[
0.3333333432674408,
0.6666666865348... | {
"a": 2.9094533920288086,
"b": 2.9094533920288086,
"c": 20.873788833618164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | FeO2 | hard_negative | false | null | 0 | 0.309234 | -1.113342 | true | [
"oxide",
"metallic"
] | null |
mp-1442954 | [
"S",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 36 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.1666666716337204,
0.3333333432674408,
0.3333333432674408
],
[
0.1666666716337204,
0.8333333134651184,
0.3333333432674408
],
[
0.6666... | {
"a": 6.830465793609619,
"b": 6.830465793609619,
"c": 15.739526748657227,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CrS2 | hard_negative | false | null | 0 | 0.029461 | -0.839727 | true | [
"sulfide",
"metallic"
] | null |
mp-1460 | [
"Ga",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
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
] | 48 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8620482683181763
],
[
0,
0,
0.8046184182167053
],
[
0,
0,
0.19538159668445587
],
[
0.6666666865348816,
0.3333333432674408,
0.13795174658298492
],
[
0.6666666865348816,
0.3333333432674408,
0.528714... | {
"a": 6.626354694366455,
"b": 6.626354694366455,
"c": 28.41765594482422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | RbGa7 | hard_negative | false | null | 0 | 0 | -0.103526 | true | [
"metallic"
] | null |
mp-1473 | [
"Fe",
"W"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 39 | 2 | [
[
0,
0,
0
],
[
0.8338536620140076,
0.6677073240280151,
0.25692832469940186
],
[
0.8338536620140076,
0.16614633798599243,
0.25692832469940186
],
[
0.33229267597198486,
0.16614633798599243,
0.25692832469940186
],
[
0.33437401056289673,
0.16718700... | {
"a": 4.771615982055664,
"b": 4.771615982055664,
"c": 25.927358627319336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Fe7W6 | hard_negative | false | null | 0 | 0.002665 | -0.01613 | true | [
"metallic"
] | null |
mp-1510 | [
"Fe",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
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,
0.3247566521167755
],
[
0.3333333432674408,
0.6666666865348816,
0.008576666936278343
],
[
0,
0,
0.6580899953842163
],
[
0,
0,
0.3419100046157837
],
[
0.6666666865348816,
0.3333333432674408,
0.991423... | {
"a": 8.582929611206055,
"b": 8.582929611206055,
"c": 12.470438957214355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Nd2Fe17 | hard_negative | false | null | 0 | 0.32301 | 0.32301 | true | [
"metallic"
] | null |
mp-1540935 | [
"Ge",
"I"
] | [
32,
32,
32,
53,
53,
53,
53,
53,
53
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
1,
1,
0
],
[
0,
0,
0.25257977843284607
],
[
0.6666666865348816,
0.3333333432674408,
0.08075354993343353
],
... | {
"a": 4.261410236358643,
"b": 4.261410236358643,
"c": 21.59030532836914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | GeI2 | general_inorganic | false | null | 2.0087 | 0.000769 | -0.594224 | false | [
"halide"
] | null |
mp-1591 | [
"C",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 21 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.20321139693260193
],
[
0,
0,
0.13012194633483887
],
[
0.6666666865348816,
0.3333333432674408,
0.03982013463973999
],
[
0,
0,
0.2935132086277008
],
[
0.3333333432674408,
0.6666666865348816,
0.53654... | {
"a": 3.333031415939331,
"b": 3.333031415939331,
"c": 24.915626525878906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Al4C3 | general_inorganic | false | null | 1.3154 | 0 | -0.238256 | false | null | null |
mp-1640 | [
"C",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
6,
6,
6
] | 9 | 2 | [
[
0,
0,
0.7397471070289612
],
[
0.3333333432674408,
0.6666666865348816,
0.9269195795059204
],
[
0.6666666865348816,
0.3333333432674408,
0.07308042049407959
],
[
0,
0,
0.2602529227733612
],
[
0.3333333432674408,
0.6666666865348816,
0.4064137... | {
"a": 3.5695343017578125,
"b": 3.5695343017578125,
"c": 18.19713020324707,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ho2C | hard_negative | false | null | 0 | 0 | -0.288693 | true | [
"metallic"
] | null |
mp-16506 | [
"Li",
"Al"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
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13,
13,
13,
13,
13
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} | 166 | Li3Al2 | hard_negative | true | 9 | 0 | 0 | -0.205847 | true | [
"li",
"metallic"
] | null |
mp-16932 | [
"Co",
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} | 166 | Th2Co17 | hard_negative | false | null | 0 | 0.01787 | -0.061866 | true | [
"metallic"
] | null |
mp-17639 | [
"Zn",
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} | 166 | Y2Zn17 | hard_negative | false | null | 0 | 0 | -0.274374 | true | [
"metallic"
] | null |
mp-17909 | [
"O",
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... | 108 | 2 | [
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[
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} | 166 | SiO2 | general_inorganic | false | null | 5.8413 | 0.021387 | -3.251444 | false | [
"oxide",
"silicate"
] | null |
mp-1802 | [
"S",
"Nb"
] | [
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41,
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16,
16,
16,
16,
16,
16
] | 9 | 2 | [
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} | 166 | NbS2 | hard_negative | false | null | 0 | 0.04433 | -1.304211 | true | [
"sulfide",
"metallic"
] | null |
mp-18063 | [
"Sr",
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] | 48 | 2 | [
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[
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0.527... | {
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} | 166 | SrSn3 | hard_negative | false | null | 0 | 0.027413 | -0.383782 | true | [
"metallic"
] | null |
mp-1813 | [
"Mg",
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} | 166 | Ba2Mg17 | hard_negative | false | null | 0 | 0 | -0.0296 | true | [
"metallic"
] | null |
mp-1892 | [
"N",
"Ba"
] | [
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56,
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7,
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7
] | 9 | 2 | [
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} | 166 | Ba2N | hard_negative | false | null | 0 | 0 | -0.52487 | true | [
"metallic"
] | null |
mp-1947917 | [
"Mg",
"In"
] | [
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12,
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49,
49
] | 6 | 2 | [
[
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[
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} | 166 | MgIn | hard_negative | false | null | 0 | 0.031847 | -0.044166 | true | [
"metallic"
] | null |
mp-20050 | [
"P",
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] | 24 | 2 | [
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[
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} | 166 | InP3 | hard_negative | false | null | 0 | 0.05524 | -0.123897 | true | [
"metallic"
] | null |
mp-20132 | [
"In",
"Hg"
] | [
49,
49,
49,
80,
80,
80
] | 6 | 2 | [
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[
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"alpha": 90,
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} | 166 | InHg | hard_negative | false | null | 0 | 0 | -0.010396 | true | [
"metallic"
] | null |
mp-2027032 | [
"Mn",
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] | [
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25,
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25,
25,
25,
25,
25,
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25
] | 18 | 2 | [
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[
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"alpha": 90,
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"gamma": 120
} | 166 | ZrMn2 | hard_negative | false | null | 0 | 0 | -0.232978 | true | [
"metallic"
] | null |
mp-2042 | [
"Ni",
"Ho"
] | [
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28,
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28,
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] | 36 | 2 | [
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[... | {
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} | 166 | HoNi3 | hard_negative | false | null | 0 | 0 | -0.421684 | true | [
"metallic"
] | null |
mp-20830 | [
"Se",
"In"
] | [
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49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 15 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 120
} | 166 | In2Se3 | hard_negative | false | null | 0 | 0.530391 | -0.156297 | true | [
"metallic"
] | null |
mp-21293 | [
"Li",
"In"
] | [
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3,
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3,
3,
3,
49,
49,
49,
49,
49,
49
] | 15 | 2 | [
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[
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"gamma": 120
} | 166 | Li3In2 | hard_negative | true | 9 | 0 | 0 | -0.388714 | true | [
"li",
"metallic"
] | null |
mp-21446 | [
"Ba",
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] | [
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82,
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] | 36 | 2 | [
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... | {
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"alpha": 90,
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} | 166 | BaPb3 | hard_negative | false | null | 0 | 0 | -0.372575 | true | [
"metallic"
] | null |
mp-22003 | [
"N",
"Na"
] | [
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11,
11,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
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[
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"alpha": 90,
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} | 166 | NaN3 | general_inorganic | false | null | 4.0268 | 0.001714 | -0.165248 | false | null | null |
mp-22327 | [
"Ga",
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] | [
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] | 48 | 2 | [
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[
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0.37863981... | {
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"alpha": 90,
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"gamma": 120
} | 166 | PuGa3 | hard_negative | false | null | 0 | 0.021946 | -0.476862 | true | [
"metallic"
] | null |
mp-22452 | [
"Co",
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] | [
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] | 36 | 2 | [
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... | {
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} | 166 | PuCo3 | hard_negative | false | null | 0 | 0.336828 | 0.262047 | true | [
"metallic"
] | null |
mp-22881 | [
"Cl",
"Cd"
] | [
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17,
17,
17,
17,
17
] | 9 | 2 | [
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[
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0,
0.2546265721321106
],
[... | {
"a": 3.857208013534546,
"b": 3.857208013534546,
"c": 18.317235946655273,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CdCl2 | general_inorganic | false | null | 3.5244 | 0 | -1.274516 | false | [
"halide"
] | null |
mp-23174 | [
"Cl",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
17,
17,
17,
17,
17,
17,
17,
17,
17,
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17,
17,
17,
17,
17,
17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 72 | 2 | [
[
0.7452808618545532,
0.49056172370910645,
0.6101974248886108
],
[
0.7452808618545532,
0.2547191381454468,
0.6101974248886108
],
[
0.5094382762908936,
0.2547191381454468,
0.6101974248886108
],
[
0.8238950371742249,
0.4119475185871124,
0.05646921694278717
... | {
"a": 10.291973114013672,
"b": 10.291973114013672,
"c": 21.622121810913086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | ReCl3 | general_inorganic | false | null | 0.9668 | 0 | -0.77142 | false | [
"halide"
] | null |
mp-23210 | [
"Mg",
"Cl"
] | [
12,
12,
12,
17,
17,
17,
17,
17,
17
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.2580665349960327
],
[
0.6666666865348816,
0.3333333432674408,
0.07526679337024689
],
... | {
"a": 3.638134241104126,
"b": 3.638134241104126,
"c": 18.186559677124023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgCl2 | general_inorganic | false | null | 5.6168 | 0 | -2.25545 | false | [
"halide"
] | null |
mp-23229 | [
"Cl",
"Fe"
] | [
26,
26,
26,
17,
17,
17,
17,
17,
17
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
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0.07547620683908463
],
[
0,
0,
0.25785714387893677
],
... | {
"a": 3.526339054107666,
"b": 3.526339054107666,
"c": 18.274656295776367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | FeCl2 | hard_negative | false | null | 0.0357 | 0.021833 | -1.125789 | false | [
"halide"
] | null |
mp-23240 | [
"Cl",
"Co"
] | [
27,
27,
27,
17,
17,
17,
17,
17,
17
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
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[
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0.6666666865348816
],
[
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0.07415122538805008
],
[
0,
0,
0.2591820955276489
],
... | {
"a": 3.547905921936035,
"b": 3.547905921936035,
"c": 17.775285720825195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CoCl2 | hard_negative | false | null | 0.0843 | 0 | -0.942769 | false | [
"halide"
] | null |
mp-23290 | [
"Cl",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17,
17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 54 | 2 | [
[
0.08449281752109528,
0.16898563504219055,
0.8475061655044556
],
[
0.08449281752109528,
0.9155071973800659,
0.8475061655044556
],
[
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0.9155071973800659,
0.8475061655044556
],
[
0.16898563504219055,
0.08449281752109528,
0.152493819594383... | {
"a": 13.238953590393066,
"b": 13.238953590393066,
"c": 9.082725524902344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | PtCl2 | general_inorganic | false | null | 1.7917 | 0 | -0.475064 | false | [
"halide"
] | null |
mp-23306 | [
"Cu",
"I"
] | [
29,
29,
29,
29,
29,
29,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
0,
0,
0.12298499792814255
],
[
0.6666666865348816,
0.3333333432674408,
0.21034833788871765
],
[
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],
[
0.3333333432674408,
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[
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... | {
"a": 4.414831638336182,
"b": 4.414831638336182,
"c": 20.513307571411133,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CuI | hard_negative | false | null | 0 | 0.256366 | -0.087051 | true | [
"halide",
"metallic"
] | null |
mp-2331 | [
"B",
"Mo"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42,
42,
42,
42
] | 18 | 2 | [
[
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[
0,
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[
0,
0,
0.33210283517837524
],
[
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],
[
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0.48... | {
"a": 3.0148024559020996,
"b": 3.0148024559020996,
"c": 20.8775577545166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | B2Mo | hard_negative | false | null | 0 | 0 | -0.448641 | true | [
"metallic"
] | null |
mp-2425174 | [
"Ru",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 18 | 2 | [
[
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0,
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[
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],
[
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],
[
0.3333333432674408,
0.6666666865348816,
0.5351038575172424
],
[
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... | {
"a": 5.185512542724609,
"b": 5.185512542724609,
"c": 13.02835750579834,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | PuRu2 | hard_negative | false | null | 0 | 0.497212 | 0.497212 | true | [
"metallic"
] | null |
mp-2451 | [
"Al",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
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,
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],
[
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[
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[
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[
0,
0,
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],
[
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0.3... | {
"a": 6.202235698699951,
"b": 6.202235698699951,
"c": 20.963468551635742,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | YAl3 | hard_negative | false | null | 0 | 0.011893 | -0.462627 | true | [
"metallic"
] | null |
mp-25210 | [
"O",
"Ni"
] | [
28,
28,
28,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
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0.6666666865348816
],
[
0.6666666865348816,
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],
[
0,
0,
0.26795899868011475
],
... | {
"a": 2.799757957458496,
"b": 2.799757957458496,
"c": 14.38338565826416,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | NiO2 | general_inorganic | false | null | 1.6001 | 0.129827 | -0.684312 | false | [
"oxide"
] | null |
mp-25274 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 33 | 2 | [
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
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[
0.1666666716337204,
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],
[
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[
0,
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0.5
],
[
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"a": 6.164278030395508,
"b": 6.164278030395508,
"c": 14.54617977142334,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Mo3O8 | hard_negative | false | null | 0 | 0.324486 | -1.627552 | true | [
"oxide",
"metallic"
] | null |
mp-25349 | [
"O",
"Mo"
] | [
42,
42,
42,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
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],
[
1,
1,
0.5
],
[
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[
0,
0,
0.24203599989414215
],
[
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],... | {
"a": 2.9582183361053467,
"b": 2.9582183361053467,
"c": 15.516823768615723,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MoO2 | hard_negative | false | null | 0 | 0.417724 | -1.603831 | true | [
"oxide",
"metallic"
] | null |
mp-25375 | [
"O",
"W"
] | [
74,
74,
74,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
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],
[
0,
0,
0.23626700043678284
],
[
0.6666666865348816,
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],... | {
"a": 3.240586042404175,
"b": 3.240586042404175,
"c": 14.084936141967773,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | WO2 | general_inorganic | false | null | 1.9916 | 0.269232 | -1.767434 | false | [
"oxide"
] | null |
mp-25378 | [
"O",
"Cu"
] | [
29,
29,
29,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
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],
[
0.6666666865348816,
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0.06820133328437805
],
[
0,
0,
0.26513200998306274
],
... | {
"a": 2.9446680545806885,
"b": 2.9446680545806885,
"c": 13.685035705566406,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CuO2 | hard_negative | false | null | 0 | 0.18012 | -0.529778 | true | [
"oxide",
"metallic"
] | null |
mp-2544 | [
"Be",
"Zr"
] | [
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40,
40,
40,
40,
40,
4,
4,
4,
4,
4,
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4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 57 | 2 | [
[
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],
[
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[
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[
0,
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],
[
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0.4956870... | {
"a": 7.522115707397461,
"b": 7.522115707397461,
"c": 10.987469673156738,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Zr2Be17 | hard_negative | false | null | 0 | 0 | -0.237251 | true | [
"metallic"
] | null |
mp-2584 | [
"Fe",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
26,
26,
26,
26,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 36 | 2 | [
[
0,
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0
],
[
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[
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[
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],
... | {
"a": 5.173840045928955,
"b": 5.173840045928955,
"c": 24.353065490722656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TbFe3 | hard_negative | false | null | 0 | 0 | -0.053523 | true | [
"metallic"
] | null |
mp-2588 | [
"Co",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
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,
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],
[
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[
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[
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],
[
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],
... | {
"a": 4.994140148162842,
"b": 4.994140148162842,
"c": 24.37828826904297,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | YCo3 | hard_negative | false | null | 0 | 0.050554 | -0.066665 | true | [
"metallic"
] | null |
mp-2647067 | [
"H",
"La"
] | [
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1,
1,
1,
1,
1,
1,
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1,
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] | 63 | 2 | [
[
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[
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[
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],
[
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],
[
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0.333333343267440... | {
"a": 7.31082010269165,
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"c": 13.1062593460083,
"alpha": 90,
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"gamma": 120
} | 166 | LaH20 | hard_negative | false | null | 0 | 0.253175 | 0.122634 | true | [
"metallic"
] | null |
mp-2686 | [
"N",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
7,
7,
7
] | 9 | 2 | [
[
0.6666666865348816,
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],
[
0,
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],
[
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],
[
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],
[
0,
0,
0.73140823... | {
"a": 3.6031296253204346,
"b": 3.6031296253204346,
"c": 19.279651641845703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ca2N | hard_negative | false | null | 0 | 0 | -0.897721 | true | [
"metallic"
] | null |
mp-2699 | [
"Si",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 18 | 2 | [
[
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],
[
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],
[
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],
[
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],
[
0.3333333432674408,
0.6666666865348816,
0.5867474... | {
"a": 3.8696088790893555,
"b": 3.8696088790893555,
"c": 30.347774505615234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CaSi2 | hard_negative | false | null | 0 | 0 | -0.426871 | true | [
"metallic"
] | null |
mp-2700 | [
"Si",
"Ca"
] | [
20,
20,
20,
14,
14,
14,
14,
14,
14
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.13649378716945648
],
[
0,
0,
0.19683955609798431
],
... | {
"a": 3.838261365890503,
"b": 3.838261365890503,
"c": 15.835539817810059,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CaSi2 | hard_negative | false | null | 0 | 0.003067 | -0.423804 | true | [
"metallic"
] | null |
mp-27396 | [
"Cl",
"Ni"
] | [
28,
28,
28,
17,
17,
17,
17,
17,
17
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.25986552238464355
],
[
0.6666666865348816,
0.3333333432674408,
0.07346780598163605
],
... | {
"a": 3.4714441299438477,
"b": 3.4714441299438477,
"c": 17.872846603393555,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | NiCl2 | hard_negative | false | null | 0 | 0 | -0.983499 | true | [
"halide",
"metallic"
] | null |
mp-27410 | [
"P",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 21 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.043467093259096146
],
[
0,
0,
0.28986623883247375
],
[
0.6666666865348816,
0.3333333432674408,
0.19993892312049866
],
[
0,
0,
0.13339440524578094
],
[
0.3333333432674408,
0.6666666865348816,
0.376... | {
"a": 3.983712911605835,
"b": 3.983712911605835,
"c": 35.6788215637207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Sn4P3 | hard_negative | false | null | 0 | 0.012069 | 0.008158 | true | [
"metallic"
] | null |
mp-27440 | [
"Cl",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9567543864250183
],
[
0.6666666865348816,
0.3333333432674408,
0.7099123001098633
],
[
0.3333333432674408,
0.6666666865348816,
0.2900877296924591
],
[
0.3333333432674408,
0.6666666865348816,
0.04324561730027199
... | {
"a": 3.444960117340088,
"b": 3.444960117340088,
"c": 27.172405242919922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | ZrCl | hard_negative | false | null | 0 | 0 | -1.476961 | true | [
"halide",
"metallic"
] | null |
mp-27484 | [
"O",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.0447140634059906
],
[
0,
0,
0.2886192798614502
],
[
0,
0,
0.12151282280683517
],
[
0.6666666865348816,
0.3333333432674408,
0.21182051301002502
],
[
0.3333333432674408,
0.6666666865348816,
0.378047... | {
"a": 3.541266918182373,
"b": 3.541266918182373,
"c": 39.37473678588867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Tl2O | general_inorganic | false | null | 0.5717 | 0 | -0.814092 | false | [
"oxide"
] | null |
mp-27505 | [
"Fe",
"Sn"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 30 | 2 | [
[
0.49286165833473206,
0.5071383118629456,
0.11361392587423325
],
[
0.49286165833473206,
0.9857233166694641,
0.11361392587423325
],
[
0.014276663772761822,
0.5071383118629456,
0.11361392587423325
],
[
0.6523900032043457,
0.8261950016021729,
0.2197194099426... | {
"a": 5.327251434326172,
"b": 5.327251434326172,
"c": 20.00287628173828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Fe3Sn2 | hard_negative | false | null | 0 | 0.000448 | -0.001732 | true | [
"metallic"
] | null |
mp-27507 | [
"Cl",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.12414233386516571
],
[
0,
0,
0.2091909945011139
],
[
0.3333333432674408,
0.6666666865348816,
0.4574756622314453
],
[
0.6666666865348816,
0.3333333432674408,
0.5425243377685547
],
[
0,
0,
0.7908089... | {
"a": 3.4948320388793945,
"b": 3.4948320388793945,
"c": 29.735519409179688,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | ScCl | hard_negative | false | null | 0 | 0.021389 | -1.587241 | true | [
"halide",
"metallic"
] | null |
mp-27587 | [
"Li",
"Pb"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.2460649609565735
],
[
0,
0,
0.08726837486028671
],
[
0.6666666865348816,
0.3333333432674408,
0.15591877698898315
],
[
0.3333333432674408,
0.6666666865348816,
0.02986937016248703
],
[
0.3333333432674408,
... | {
"a": 4.731977939605713,
"b": 4.731977939605713,
"c": 31.933942794799805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Li8Pb3 | hard_negative | true | 24 | 0 | 0 | -0.327893 | true | [
"li",
"metallic"
] | null |
mp-27607 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 21 | 2 | [
[
0,
0,
0.2886737883090973
],
[
0.6666666865348816,
0.3333333432674408,
0.044659554958343506
],
[
0,
0,
0.1459563672542572
],
[
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0.3333333432674408,
0.1873769760131836
],
[
0.6666666865348816,
0.3333333432674408,
0.622007... | {
"a": 4.285221099853516,
"b": 4.285221099853516,
"c": 41.65045928955078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Bi4Se3 | hard_negative | false | null | 0 | 0.006719 | -0.303336 | true | [
"metallic"
] | null |
mp-27638 | [
"Ni",
"I"
] | [
28,
28,
28,
53,
53,
53,
53,
53,
53
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0,
0,
0.2604615390300751
],
[
0.6666666865348816,
0.3333333432674408,
0.07287178188562393
],
... | {
"a": 3.954986810684204,
"b": 3.954986810684204,
"c": 21.024240493774414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | NiI2 | hard_negative | false | null | 0 | 0 | -0.380275 | true | [
"halide",
"metallic"
] | null |
mp-2764 | [
"Ni",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
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,
0.19544337689876556
],
[
0,
0,
0.13788996636867523
],
[
0,
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0
],
[
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0.5287767052650452
],
[
0.6666666865348816,
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0.47122329473495483
],
... | {
"a": 5.003434181213379,
"b": 5.003434181213379,
"c": 24.86884880065918,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | LaNi3 | hard_negative | false | null | 0 | 0.001762 | -0.323666 | true | [
"metallic"
] | null |
mp-27679 | [
"Br",
"La"
] | [
57,
57,
57,
57,
57,
57,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.21344032883644104
],
[
0,
0,
0.11989299952983856
],
[
0.3333333432674408,
0.6666666865348816,
0.5467736721038818
],
[
0.6666666865348816,
0.3333333432674408,
0.45322632789611816
],
[
0,
0,
0.88010... | {
"a": 4.132090091705322,
"b": 4.132090091705322,
"c": 31.90367889404297,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | LaBr | hard_negative | false | null | 0 | 0.097368 | -1.534323 | true | [
"halide",
"metallic"
] | null |
mp-27705 | [
"Li",
"Si"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
14,
14,
14,
14
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.025668006390333176
],
[
0.3333333432674408,
0.6666666865348816,
0.30766531825065613
],
[
0.6666666865348816,
0.3333333432674408,
0.12828578054904938
],
[
0,
0,
0.20504754781723022
],
[
0,
0,
0.359... | {
"a": 4.3419389724731445,
"b": 4.3419389724731445,
"c": 18.397287368774414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Li2Si | hard_negative | true | 12 | 0 | 0.042997 | -0.189427 | true | [
"li",
"metallic"
] | null |
mp-27771 | [
"Br",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
35,
35,
35,
35,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 66 | 2 | [
[
0.06498099118471146,
0.5324904918670654,
0.08225149661302567
],
[
0.46750950813293457,
0.9350190162658691,
0.08225149661302567
],
[
0.46750950813293457,
0.5324904918670654,
0.08225149661302567
],
[
0.19915716350078583,
0.800842821598053,
0.25108182430267... | {
"a": 7.150642395019531,
"b": 7.150642395019531,
"c": 41.09285354614258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Nb3Br8 | hard_negative | false | null | 0.0307 | 0 | -1.317601 | false | [
"halide"
] | null |
mp-27772 | [
"Nb",
"I"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
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41,
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53,
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53,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 66 | 2 | [
[
0.20382773876190186,
0.7961722612380981,
0.25066080689430237
],
[
0.46283891797065735,
0.5371610522270203,
0.08267251402139664
],
[
0.5923445224761963,
0.7961722612380981,
0.25066080689430237
],
[
0.46283891797065735,
0.9256778359413147,
0.08267251402139... | {
"a": 7.698825836181641,
"b": 7.698825836181641,
"c": 43.23820495605469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Nb3I8 | hard_negative | false | null | 0.0677 | 0 | -0.797844 | false | [
"halide"
] | null |
mp-27814 | [
"C",
"S"
] | [
6,
6,
6,
16,
16,
16,
16,
16,
16,
16,
16,
16,
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16,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 45 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
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],
[
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],
[
0.79490065574646,
0.5898013114929199,
0.42861780524253845
],
[
0.4101986885070801,
0.20509934425354... | {
"a": 10.943706512451172,
"b": 10.943706512451172,
"c": 11.858926773071289,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CS14 | general_inorganic | false | null | 2.5569 | 0.056117 | 0.056117 | false | [
"sulfide"
] | null |
mp-27923 | [
"Cl",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0,
0,
0.2153649926185608
],
[
0.6666666865348816,
0.3333333432674408,
0.11796833574771881
],
[
0.6666666865348816,
0.3333333432674408,
0.5486983060836792
],
[
0.3333333432674408,
0.6666666865348816,
0.4513016641139984
],
[
0.3333333432674408,
... | {
"a": 3.770020008087158,
"b": 3.770020008087158,
"c": 28.87018394470215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TbCl | hard_negative | false | null | 0 | 0.07182 | -1.674011 | true | [
"halide",
"metallic"
] | null |
mp-27924 | [
"Br",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.21237468719482422
],
[
0,
0,
0.12095864862203598
],
[
0.3333333432674408,
0.6666666865348816,
0.5457080006599426
],
[
0.6666666865348816,
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0.454291969537735
],
[
0,
0,
0.8790413... | {
"a": 3.826993465423584,
"b": 3.826993465423584,
"c": 30.22459602355957,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TbBr | hard_negative | false | null | 0 | 0.011478 | -1.490636 | true | [
"halide",
"metallic"
] | null |
mp-27929 | [
"Cl",
"La"
] | [
57,
57,
57,
57,
57,
57,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.12071633338928223
],
[
0,
0,
0.21261699497699738
],
[
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],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
0,
0.7873830... | {
"a": 4.083045482635498,
"b": 4.083045482635498,
"c": 32.52452087402344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | LaCl | hard_negative | false | null | 0 | 0.117187 | -1.686672 | true | [
"halide",
"metallic"
] | null |
mp-28105 | [
"S",
"Ni"
] | [
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28,
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28,
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28,
28,
28,
28,
28,
28,
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16,
16,
... | 105 | 2 | [
[
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],
[
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],
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],
[
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... | {
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"c": 15.474706649780273,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ni17S18 | hard_negative | false | null | 0 | 0.086869 | -0.544712 | true | [
"sulfide",
"metallic"
] | null |
mp-28229 | [
"Te",
"Bi"
] | [
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83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 21 | 2 | [
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"c": 43.51664733886719,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Bi4Te3 | hard_negative | false | null | 0 | 0.001555 | -0.194446 | true | [
"metallic"
] | null |
mp-28233 | [
"Cl",
"Mn"
] | [
25,
25,
25,
17,
17,
17,
17,
17,
17
] | 9 | 2 | [
[
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0,
0
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[... | {
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MnCl2 | general_inorganic | false | null | 1.7926 | 0 | -1.583139 | false | [
"halide"
] | null |
mp-28395 | [
"B",
"P"
] | [
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15,
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15
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | B6P | general_inorganic | false | null | 2.4757 | 0 | -0.326224 | false | null | null |
mp-2876153 | [
"Mn",
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] | [
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66,
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
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... | {
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"c": 12.037866592407227,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | DyMn2 | hard_negative | false | null | 0 | 0.054406 | 0.008618 | true | [
"metallic"
] | null |
mp-29617 | [
"V",
"Sb"
] | [
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23,
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23,
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 30 | 2 | [
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"alpha": 90,
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"gamma": 120
} | 166 | V3Sb2 | hard_negative | false | null | 0 | 0.009333 | -0.201268 | true | [
"metallic"
] | null |
mp-30441 | [
"Be",
"Nb"
] | [
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[
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"gamma": 120
} | 166 | Be17Nb2 | hard_negative | false | null | 0 | 0 | -0.1978 | true | [
"metallic"
] | null |
mp-30558 | [
"Co",
"Ho"
] | [
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[... | {
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} | 166 | HoCo3 | hard_negative | false | null | 0 | 0 | -0.168807 | true | [
"metallic"
] | null |
mp-30574 | [
"Ga",
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31,
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] | 48 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 120
} | 166 | CsGa7 | hard_negative | false | null | 0 | 0 | -0.154487 | true | [
"metallic"
] | null |
mp-30634 | [
"Fe",
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] | [
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26
] | 36 | 2 | [
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[
... | {
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"alpha": 90,
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"gamma": 120
} | 166 | HoFe3 | hard_negative | false | null | 0 | 0 | -0.080458 | true | [
"metallic"
] | null |
mp-30638 | [
"Fe",
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] | [
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[... | {
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"alpha": 90,
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"gamma": 120
} | 166 | ThFe3 | hard_negative | false | null | 0 | 0.008373 | -0.057837 | true | [
"metallic"
] | null |
mp-30709 | [
"Zn",
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] | [
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"alpha": 90,
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"gamma": 120
} | 166 | La2Zn17 | hard_negative | false | null | 0 | 0 | -0.291507 | true | [
"metallic"
] | null |
mp-30710 | [
"Zn",
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] | [
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[
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"alpha": 90,
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"gamma": 120
} | 166 | Pr2Zn17 | hard_negative | false | null | 0 | 0 | -0.266935 | true | [
"metallic"
] | null |
mp-30711 | [
"Zn",
"Nd"
] | [
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[
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... | {
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"alpha": 90,
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"gamma": 120
} | 166 | Nd2Zn17 | hard_negative | false | null | 0 | 0 | -0.267603 | true | [
"metallic"
] | null |
mp-30712 | [
"Zn",
"Sm"
] | [
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[
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0.9971... | {
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"alpha": 90,
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"gamma": 120
} | 166 | Sm2Zn17 | hard_negative | false | null | 0 | 0 | -0.26278 | true | [
"metallic"
] | null |
mp-30713 | [
"Zn",
"Ho"
] | [
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[
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0.99773... | {
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"alpha": 90,
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"gamma": 120
} | 166 | Ho2Zn17 | hard_negative | false | null | 0 | 0 | -0.23626 | true | [
"metallic"
] | null |
mp-30714 | [
"Zn",
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] | [
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[
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... | {
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"alpha": 90,
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"gamma": 120
} | 166 | Tm2Zn17 | hard_negative | false | null | 0 | 0 | -0.252926 | true | [
"metallic"
] | null |
mp-30715 | [
"Zn",
"Lu"
] | [
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[
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... | {
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"alpha": 90,
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"gamma": 120
} | 166 | Lu2Zn17 | hard_negative | false | null | 0 | 0 | -0.235399 | true | [
"metallic"
] | null |
mp-30766 | [
"Li",
"Sn"
] | [
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50
] | 21 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.3333333432674408,
0.6880884766578674
],
[
0.6666666865348816,
0.3333333432674408,
0.9785782098770142
],
[
0.3333333432674408,
0.6666666865348816,
0.8809091448783875
]... | {
"a": 4.707107067108154,
"b": 4.707107067108154,
"c": 19.647869110107422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Li5Sn2 | hard_negative | true | 15 | 0 | 0 | -0.399561 | true | [
"li",
"metallic"
] | null |
mp-30963 | [
"Zn",
"Er"
] | [
68,
68,
68,
68,
68,
68,
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 | [
[
0.3333333432674408,
0.6666666865348816,
0.33094796538352966
],
[
0.3333333432674408,
0.6666666865348816,
0.0023853667080402374
],
[
0,
0,
0.6642813086509705
],
[
0,
0,
0.33571869134902954
],
[
0.6666666865348816,
0.3333333432674408,
0.997... | {
"a": 8.833221435546875,
"b": 8.833221435546875,
"c": 12.918807983398438,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Er2Zn17 | hard_negative | false | null | 0 | 0 | -0.259269 | true | [
"metallic"
] | null |
mp-30964 | [
"Zn",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
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 | [
[
0.3333333432674408,
0.6666666865348816,
0.33082959055900574
],
[
0.3333333432674408,
0.6666666865348816,
0.0025037366431206465
],
[
0,
0,
0.6641629338264465
],
[
0,
0,
0.33583706617355347
],
[
0.6666666865348816,
0.3333333432674408,
0.997... | {
"a": 8.85663890838623,
"b": 8.85663890838623,
"c": 12.943431854248047,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Dy2Zn17 | hard_negative | false | null | 0 | 0 | -0.274634 | true | [
"metallic"
] | null |
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