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-1207579 | [
"As",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.7504829168319702,
0.75
],
[
0,
... | {
"a": 8.282769203186035,
"b": 8.282769203186035,
"c": 5.964509963989258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Yb5As3 | hard_negative | false | null | 0 | 0.126049 | -1.197821 | true | [
"metallic"
] | null |
mp-1207950 | [
"Sb",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
51,
51,
51,
51,
51,
51,
51,
51
] | 18 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.711588978767395,
0.75
],
[
0,
... | {
"a": 9.309548377990723,
"b": 9.309548377990723,
"c": 6.143733024597168,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | U5Sb4 | hard_negative | false | null | 0 | 0.112749 | -0.399534 | true | [
"metallic"
] | null |
mp-1208004 | [
"Tm",
"Ir"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
77,
77,
77,
77,
77,
77
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.263333261013031,
0,
0.75
],
[
0.7366... | {
"a": 8.182796478271484,
"b": 8.182796478271484,
"c": 6.08776330947876,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Tm5Ir3 | hard_negative | false | null | 0 | 0.044484 | -0.834576 | true | [
"metallic"
] | null |
mp-1208157 | [
"Sn",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
50,
50,
50,
50,
50,
50,
50,
50
] | 18 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.7108359932899475,
0.75
],
[
0,
... | {
"a": 9.354127883911133,
"b": 9.354127883911133,
"c": 6.189824104309082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | U5Sn4 | hard_negative | false | null | 0 | 0.185536 | 0.105187 | true | [
"metallic"
] | null |
mp-1208206 | [
"In",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
49,
49,
49,
49,
49,
49,
49,
49
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.28896191716194153,
0,
0.75
],
[
0.71... | {
"a": 9.12431526184082,
"b": 9.12431526184082,
"c": 6.550695419311523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Tm5In4 | hard_negative | false | null | 0 | 0 | -0.537958 | true | [
"metallic"
] | null |
mp-1208237 | [
"Ti",
"Mn"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
25,
25,
25,
25,
25,
25
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2386299967765808,
0,
0.25
],
[
0.761... | {
"a": 7.173032283782959,
"b": 7.173032283782959,
"c": 5.254802227020264,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ti5Mn3 | hard_negative | false | null | 0 | 0.124348 | -0.051536 | true | [
"metallic"
] | null |
mp-1208252 | [
"Ti",
"As"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.25533100962638855,
0,
0.25
],
[
0.7446690201759338,
0,
0.75
],
[
0,
0.25533100962638855,
0.25
],
[
0,
0.7446690201759338,
0.75
],
[
0.7446690201759338,
0.7446690201759338,
0.25
],
[
0.25533100962638855,
0.25533100962638855,
... | {
"a": 7.560196399688721,
"b": 7.560196399688721,
"c": 5.196585178375244,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ti5As3 | hard_negative | false | null | 0 | 0.013691 | -0.976199 | true | [
"metallic"
] | null |
mp-1208285 | [
"Tl",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
81,
81,
81,
81,
81,
81
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2422419935464859,
0,
0.25
],
[
0.757... | {
"a": 9.55128002166748,
"b": 9.55128002166748,
"c": 6.3832621574401855,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Th5Tl3 | hard_negative | false | null | 0 | 0.059748 | -0.134349 | true | [
"metallic"
] | null |
mp-1209003 | [
"Sc",
"Ru"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
44,
44,
44,
44,
44,
44
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.25701799988746643,
0,
0.25
],
[
0.74... | {
"a": 7.772302627563477,
"b": 7.772302627563477,
"c": 5.861458778381348,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Sc5Ru3 | hard_negative | false | null | 0 | 0.012596 | -0.456239 | true | [
"metallic"
] | null |
mp-1210556 | [
"In",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
49,
49,
49,
49,
49,
49,
49,
49
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.28942230343818665,
0,
0.75
],
[
0.71... | {
"a": 9.039045333862305,
"b": 9.039045333862305,
"c": 6.506867408752441,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Lu5In4 | hard_negative | false | null | 0 | 0 | -0.509849 | true | [
"metallic"
] | null |
mp-12467 | [
"Ca",
"Sb"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2519471347332001,
0,
0.25
],
[
0.251... | {
"a": 9.059102058410645,
"b": 9.059102058410645,
"c": 7.005078315734863,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ca5Sb3 | hard_negative | false | null | 0 | 0.011565 | -1.046378 | true | [
"metallic"
] | null |
mp-12960 | [
"Sb",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0,
0.752799928188324,
0.75
],
[
0,
0.24720008671283722,
0.25
],
[
0.752799928188324,
0.752799928188324,
0.25
],
[
0.752799928188324,
0,
0.75
],
[
0.24720008671283722,
0.24720008671283722,
0.75
],
[
0.24720008671283722,
0,
... | {
"a": 8.856504440307617,
"b": 8.856504440307617,
"c": 6.24077844619751,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Er5Sb3 | hard_negative | false | null | 0 | 0.00733 | -1.007606 | true | [
"metallic"
] | null |
mp-13236 | [
"Si",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
0,
0.7575215101242065,
0.75
],
[
0,
0.24247847497463226,
0.25
],
[
0.7575215101242065,
0.7575215101242065,
0.25
],
[
0.7575215101242065,
0,
0.75
],
[
0.24247847497463226,
0.24247847497463226,
0.75
],
[
0.24247847497463226,
0,
... | {
"a": 8.372759819030762,
"b": 8.372759819030762,
"c": 6.321441650390625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ho5Si3 | hard_negative | false | null | 0 | 0 | -0.780774 | true | [
"metallic"
] | null |
mp-1464 | [
"Ge",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0,
0.754539966583252,
0.75
],
[
0,
0.24546000361442566,
0.25
],
[
0.754539966583252,
0.754539966583252,
0.25
],
[
0.754539966583252,
0,
0.75
],
[
0.24546000361442566,
0.24546000361442566,
0.75
],
[
0.24546000361442566,
0,
... | {
"a": 8.825722694396973,
"b": 8.825722694396973,
"c": 6.743008136749268,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Nd5Ge3 | hard_negative | false | null | 0 | 0 | -0.823171 | true | [
"metallic"
] | null |
mp-15698 | [
"As",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0,
0.25536662340164185,
0.75
],
[
0,
0.7446333765983582,
0.25
],
[
0.25536662340164185,
0.25536662340164185,
0.25
],
[
0.25536662340164185,
0,
0.75
],
[
0.7446333765983582,
0.7446333765983582,
0.75
],
[
0.7446333765983582,
0,
... | {
"a": 9.009565353393555,
"b": 9.009565353393555,
"c": 7.269559383392334,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Sr5As3 | hard_negative | false | null | 0 | 0 | -1.249279 | true | [
"metallic"
] | null |
mp-15965 | [
"Si",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
0,
0.7469701766967773,
0.75
],
[
0,
0.25302985310554504,
0.25
],
[
0.7469701766967773,
0.7469701766967773,
0.25
],
[
0.7469701766967773,
0,
0.75
],
[
0.25302985310554504,
0.25302985310554504,
0.75
],
[
0.25302985310554504,
0,
... | {
"a": 7.850423336029053,
"b": 7.850423336029053,
"c": 5.476324081420898,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Hf5Si3 | hard_negative | false | null | 0 | 0.038172 | -0.78615 | true | [
"metallic"
] | null |
mp-16230 | [
"Sb",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0,
0.7518649101257324,
0.75
],
[
0,
0.24813507497310638,
0.25
],
[
0.7518649101257324,
0.7518649101257324,
0.25
],
[
0.7518649101257324,
0,
0.75
],
[
0.24813507497310638,
0.24813507497310638,
0.75
],
[
0.24813507497310638,
0,
... | {
"a": 9.002201080322266,
"b": 9.002201080322266,
"c": 6.326437473297119,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Tb5Sb3 | hard_negative | false | null | 0 | 0 | -1.088052 | true | [
"metallic"
] | null |
mp-1642 | [
"N",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 22 | 2 | [
[
0.6761988401412964,
0,
0.75
],
[
0.6761988401412964,
0.6761988401412964,
0.25
],
[
0,
0.3238011300563812,
0.25
],
[
0,
0.6761988401412964,
0.75
],
[
0.3238011300563812,
0.3238011300563812,
0.75
],
[
0.3238011300563812,
0,
... | {
"a": 5.191258430480957,
"b": 5.191258430480957,
"c": 10.437946319580078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ta5N6 | hard_negative | false | null | 0 | 0.021467 | -1.311067 | true | [
"metallic"
] | null |
mp-17013 | [
"Ge",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0.7625060081481934,
0.7625060081481934,
0.25
],
[
0.23749400675296783,
0.23749400675296783,
0.75
],
[
0.7625060081481934,
0,
0.75
],
[
0,
0.23749400675296783,
0.25
],
[
0.23749400675296783,
0,
0.25
],
[
0,
0.7625060081481934,
... | {
"a": 7.654590129852295,
"b": 7.654590129852295,
"c": 5.3465681076049805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ta5Ge3 | hard_negative | false | null | 0 | 0.087645 | -0.322289 | true | [
"metallic"
] | null |
mp-17124 | [
"Ge",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0,
0.7527268528938293,
0.75
],
[
0,
0.24727314710617065,
0.25
],
[
0.7527268528938293,
0.7527268528938293,
0.25
],
[
0.7527268528938293,
0,
0.75
],
[
0.24727314710617065,
0.24727314710617065,
0.75
],
[
0.24727314710617065,
0,
... | {
"a": 8.899797439575195,
"b": 8.899797439575195,
"c": 6.827124118804932,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Pr5Ge3 | hard_negative | false | null | 0 | 0.029073 | -0.790064 | true | [
"metallic"
] | null |
mp-17190 | [
"Sc",
"Ge"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2408313751220703,
0,
0.25
],
[
0.240... | {
"a": 7.943010330200195,
"b": 7.943010330200195,
"c": 5.912405967712402,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Sc5Ge3 | hard_negative | false | null | 0 | 0 | -0.909267 | true | [
"metallic"
] | null |
mp-17332 | [
"Sc",
"Ga"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
31,
31,
31,
31,
31,
31
] | 16 | 2 | [
[
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0
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],
[
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],
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[
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],
[
0.24... | {
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"c": 5.947865962982178,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Sc5Ga3 | hard_negative | false | null | 0 | 0.016303 | -0.581003 | true | [
"metallic"
] | null |
mp-1739 | [
"Ge",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
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[
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[
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[
0.25... | {
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"c": 5.5262770652771,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Hf5Ge3 | hard_negative | false | null | 0 | 0.008971 | -0.740082 | true | [
"metallic"
] | null |
mp-17695 | [
"Sc",
"Sn"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
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[
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],
[
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],
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],
[
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0,
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],
[
0.76332... | {
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"b": 8.433760643005371,
"c": 6.105095863342285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Sc5Sn3 | hard_negative | false | null | 0 | 0 | -0.746894 | true | [
"metallic"
] | null |
mp-17706 | [
"Ge",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0,
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0.75
],
[
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],
[
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0.25
],
[
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],
[
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0.75
],
[
0.25411057472229004,
0,
0.25... | {
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"b": 8.077228546142578,
"c": 5.61993408203125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Zr5Ge3 | hard_negative | false | null | 0 | 0 | -0.878466 | true | [
"metallic"
] | null |
mp-17751 | [
"Ge",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0,
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0.75
],
[
0,
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0.25
],
[
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0.25
],
[
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0,
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],
[
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0.75
],
[
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0,
... | {
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"c": 6.445422649383545,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Y5Ge3 | hard_negative | false | null | 0 | 0 | -0.929276 | true | [
"metallic"
] | null |
mp-17910 | [
"Ge",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
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0.25
],
[
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],
[
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0,
0.75
],
[
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0.25
],
[
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0,
0.25
],
[
0,
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... | {
"a": 7.708468437194824,
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"c": 5.363585948944092,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Nb5Ge3 | hard_negative | false | null | 0 | 0.062348 | -0.41763 | true | [
"metallic"
] | null |
mp-18032 | [
"Ga",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
31,
31,
31,
31,
31,
31,
31,
31
] | 18 | 2 | [
[
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[
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],
[
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],
[
0.279... | {
"a": 7.975335597991943,
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"c": 5.456456661224365,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Nb5Ga4 | hard_negative | false | null | 0 | 0.021053 | -0.417837 | true | [
"metallic"
] | null |
mp-1812 | [
"Au",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 22 | 2 | [
[
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0,
0.25
],
[
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0.75
],
[
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0.75
],
[
0,
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],
[
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],
[
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0,
... | {
"a": 7.116201400756836,
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"c": 10.285633087158203,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Hg5Au6 | hard_negative | false | null | 0 | 0 | -0.001952 | true | [
"metallic"
] | null |
mp-18690 | [
"F",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
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0,
0.75
],
[
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0.25
],
[
0,
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0.25
],
[
0,
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],
[
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0.75
],
[
0.33220401406288147,
0,
... | {
"a": 7.035114288330078,
"b": 7.035114288330078,
"c": 6.989480972290039,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | SmF3 | general_inorganic | false | null | 5.4407 | 0.208856 | -4.259454 | false | [
"halide"
] | null |
mp-201 | [
"Sb",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
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0.25
],
[
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],
[
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0,
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],
[
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],
[
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0,
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],
[
0,
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... | {
"a": 8.774413108825684,
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"c": 6.180757522583008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Yb5Sb3 | hard_negative | false | null | 0 | 0 | -0.972331 | true | [
"metallic"
] | null |
mp-2018487 | [
"Ga",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 22 | 2 | [
[
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0.6497900485992432,
0.25
],
[
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0,
0.25
],
[
0,
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],
[
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],
[
0,
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0.75
],
[
0.6497900485992432,
0,
... | {
"a": 7.81886100769043,
"b": 7.81886100769043,
"c": 14.476510047912598,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ba5Ga6 | hard_negative | false | null | 0 | 0 | -0.467605 | true | [
"metallic"
] | null |
mp-2044 | [
"Al",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
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],
[
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],
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],
[
0,
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],
[
0.238... | {
"a": 8.345312118530273,
"b": 8.345312118530273,
"c": 5.541835784912109,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Zr5Al3 | hard_negative | false | null | 0 | 0.058578 | -0.400025 | true | [
"metallic"
] | null |
mp-206 | [
"Si",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
0,
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0.75
],
[
0,
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],
[
0.7570158839225769,
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0.25
],
[
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],
[
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0.75
],
[
0.2429841160774231,
0,
... | {
"a": 8.471893310546875,
"b": 8.471893310546875,
"c": 6.414167404174805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Tb5Si3 | hard_negative | false | null | 0 | 0 | -0.769174 | true | [
"metallic"
] | null |
mp-20847 | [
"Ti",
"Sn"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
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0,
0.25
],
[
0.24338440597057343,
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0.75
],
[
0,
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0.75
],
[
0,
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0.25
],
[
0.7566155791282654,
0.7566155791282654,
0.25
],
[
0.7566155791282654,
0,
... | {
"a": 8.044031143188477,
"b": 8.044031143188477,
"c": 5.4258551597595215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ti5Sn3 | hard_negative | false | null | 0 | 0 | -0.381651 | true | [
"metallic"
] | null |
mp-20916 | [
"V",
"Ge"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
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0,
0.75
],
[
0.7488945126533508,
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0.25
],
[
0,
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0.25
],
[
0,
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0.75
],
[
0.2511054575443268,
0.2511054575443268,
0.75
],
[
0.2511054575443268,
0,
... | {
"a": 7.265211582183838,
"b": 7.265211582183838,
"c": 4.947667121887207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | V5Ge3 | hard_negative | false | null | 0 | 0.057974 | -0.312265 | true | [
"metallic"
] | null |
mp-2108 | [
"Si",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
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0
],
[
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],
[
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0
],
[
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0.5
],
[
0.25032517313957214,
0,
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],
[
0.25... | {
"a": 7.447075366973877,
"b": 7.447075366973877,
"c": 5.115021228790283,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ti5Si3 | hard_negative | false | null | 0 | 0 | -0.789528 | true | [
"metallic"
] | null |
mp-21104 | [
"Sn",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
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0
],
[
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],
[
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0
],
[
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0.5
],
[
0.7541333436965942,
0,
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],
[
0.754... | {
"a": 8.394603729248047,
"b": 8.394603729248047,
"c": 5.705883026123047,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Hf5Sn3 | hard_negative | false | null | 0 | 0 | -0.427065 | true | [
"metallic"
] | null |
mp-22337 | [
"Ga",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
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0.5
],
[
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0
],
[
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0.5
],
[
0.2420348972082138,
0,
0.25
],
[
0.242... | {
"a": 7.953370571136475,
"b": 7.953370571136475,
"c": 5.661654949188232,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Hf5Ga3 | hard_negative | false | null | 0 | 0 | -0.5181 | true | [
"metallic"
] | null |
mp-22850 | [
"Cl",
"Ru"
] | [
44,
44,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3017769455909729,
0.3017769455909729,
0.75
],
[
0,
0.3017769455909729,
0.25
],
[
0.3017769455909729,
0,
0.25
],
[
0,
0.6982230544090271,
0.75
],
[
0.6982230544090271,
0.69822305440... | {
"a": 6.221493244171143,
"b": 6.221493244171143,
"c": 5.676150321960449,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | RuCl3 | hard_negative | false | null | 0 | 0 | -1.005126 | true | [
"halide",
"metallic"
] | null |
mp-22871 | [
"Cl",
"Zr"
] | [
40,
40,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.685886561870575,
0,
0.75
],
[
0.685886561870575,
0.685886561870575,
0.25
],
[
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0,
0.25
],
[
0.31411343812942505,
0.31411343812942505,
0.75
],
[
0,
0.68588656187... | {
"a": 6.535755634307861,
"b": 6.535755634307861,
"c": 6.048635959625244,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | ZrCl3 | hard_negative | false | null | 0 | 0.010707 | -1.949523 | true | [
"halide",
"metallic"
] | null |
mp-22892 | [
"Br",
"Ru"
] | [
44,
44,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.3046376407146454,
0.25
],
[
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0,
0.75
],
[
0,
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0.75
],
[
0.3046376407146454,
0,
0.25
],
[
0.6953623294830322,
0.6953623294830322,
0.25
... | {
"a": 6.648813247680664,
"b": 6.648813247680664,
"c": 5.870758056640625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | RuBr3 | hard_negative | false | null | 0 | 0 | -0.7233 | true | [
"halide",
"metallic"
] | null |
mp-23223 | [
"Ti",
"I"
] | [
22,
22,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
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0,
0.25
],
[
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0.75
],
[
0,
0.6933119297027588,
0.75
],
[
0,
0.3066881000995636,
0.25
],
[
0.6933119297027588,
0.69331192970... | {
"a": 7.406536102294922,
"b": 7.406536102294922,
"c": 6.515538692474365,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | TiI3 | hard_negative | false | null | 0 | 0.01104 | -1.077978 | true | [
"halide",
"metallic"
] | null |
mp-23247 | [
"Br",
"Zr"
] | [
40,
40,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6822687387466431,
0,
0.75
],
[
0.6822687387466431,
0.6822687387466431,
0.25
],
[
0.31773123145103455,
0,
0.25
],
[
0.31773123145103455,
0.31773123145103455,
0.75
],
[
0,
0.68226873... | {
"a": 6.950811386108398,
"b": 6.950811386108398,
"c": 6.223917484283447,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | ZrBr3 | hard_negative | false | null | 0 | 0 | -1.79913 | true | [
"halide",
"metallic"
] | null |
mp-23282 | [
"Zr",
"I"
] | [
40,
40,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.6774383187294006,
0.75
],
[
0.322561651468277,
0,
0.25
],
[
0.6774383187294006,
0.6774383187294006,
0.25
],
[
0.322561651468277,
0.322561651468277,
0.75
],
[
0.6774383187294006,
... | {
"a": 7.499567031860352,
"b": 7.499567031860352,
"c": 6.563477993011475,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | ZrI3 | hard_negative | false | null | 0 | 0.004231 | -1.24268 | true | [
"halide",
"metallic"
] | null |
mp-2361 | [
"Al",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0,
0.7616248726844788,
0.75
],
[
0,
0.23837512731552124,
0.25
],
[
0.7616248726844788,
0.7616248726844788,
0.25
],
[
0.7616248726844788,
0,
0.75
],
[
0.23837512731552124,
0.23837512731552124,
0.75
],
[
0.23837512731552124,
0,
... | {
"a": 8.075860977172852,
"b": 8.075860977172852,
"c": 5.675766468048096,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Hf5Al3 | hard_negative | false | null | 0 | 0.050346 | -0.340327 | true | [
"metallic"
] | null |
mp-2538 | [
"Si",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
0,
0.7566394209861755,
0.75
],
[
0,
0.24336056411266327,
0.25
],
[
0.7566394209861755,
0.7566394209861755,
0.25
],
[
0.7566394209861755,
0,
0.75
],
[
0.24336056411266327,
0.24336056411266327,
0.75
],
[
0.24336056411266327,
0,
... | {
"a": 8.452665328979492,
"b": 8.452665328979492,
"c": 6.401224136352539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Y5Si3 | hard_negative | false | null | 0 | 0 | -0.784204 | true | [
"metallic"
] | null |
mp-2585 | [
"Sr",
"Sb"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
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0.5
],
[
0.2532217800617218,
0,
0.25
],
[
0.253... | {
"a": 9.572068214416504,
"b": 9.572068214416504,
"c": 7.454197883605957,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Sr5Sb3 | hard_negative | false | null | 0 | 0 | -1.067042 | true | [
"metallic"
] | null |
mp-2610 | [
"Ge",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
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0
],
[
0.3333333432674408,
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0.5
],
[
0.24243886768817902,
0,
0.25
],
[
0.24... | {
"a": 8.51081371307373,
"b": 8.51081371307373,
"c": 6.452153205871582,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Tb5Ge3 | hard_negative | false | null | 0 | 0 | -0.917368 | true | [
"metallic"
] | null |
mp-2649 | [
"Zr",
"Sb"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
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0,
0.25
],
[
0.25483396649360657,
0.25483396649360657,
0.75
],
[
0,
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0.75
],
[
0,
0.25483396649360657,
0.25
],
[
0.745166003704071,
0.745166003704071,
0.25
],
[
0.745166003704071,
0,
... | {
"a": 8.495463371276855,
"b": 8.495463371276855,
"c": 5.781325340270996,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Zr5Sb3 | hard_negative | false | null | 0 | 0.008989 | -0.765968 | true | [
"metallic"
] | null |
mp-2681 | [
"Sb",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
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],
[
0.6666666865348816,
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0
],
[
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0.5
],
[
0.7523749470710754,
0,
0.75
],
[
0.752... | {
"a": 8.902918815612793,
"b": 8.902918815612793,
"c": 6.26826810836792,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ho5Sb3 | hard_negative | false | null | 0 | 0 | -1.038639 | true | [
"metallic"
] | null |
mp-2836 | [
"Si",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
0,
0.7572311758995056,
0.75
],
[
0,
0.24276883900165558,
0.25
],
[
0.7572311758995056,
0.7572311758995056,
0.25
],
[
0.7572311758995056,
0,
0.75
],
[
0.24276883900165558,
0.24276883900165558,
0.75
],
[
0.24276883900165558,
0,
... | {
"a": 8.421332359313965,
"b": 8.421332359313965,
"c": 6.366168022155762,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Dy5Si3 | hard_negative | false | null | 0 | 0 | -0.776258 | true | [
"metallic"
] | null |
mp-29620 | [
"Sr",
"Bi"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
83,
83,
83,
83,
83,
83
] | 16 | 2 | [
[
0.3333333432674408,
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0
],
[
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],
[
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0
],
[
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0.5
],
[
0.7477588057518005,
0,
0.25
],
[
0.747... | {
"a": 9.734292984008789,
"b": 9.734292984008789,
"c": 7.572384357452393,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Sr5Bi3 | hard_negative | false | null | 0 | 0.000142 | -1.042345 | true | [
"metallic"
] | null |
mp-29621 | [
"Ba",
"Bi"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
83,
83,
83,
83,
83,
83
] | 16 | 2 | [
[
0.3333333432674408,
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0
],
[
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0.5
],
[
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0
],
[
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0.5
],
[
0.7457295656204224,
0,
0.25
],
[
0.745... | {
"a": 10.288935661315918,
"b": 10.288935661315918,
"c": 7.988795280456543,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ba5Bi3 | hard_negative | false | null | 0 | 0 | -0.895507 | true | [
"metallic"
] | null |
mp-30407 | [
"Mg",
"Au"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 108 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5546460151672363,
0.75
],
[
0.44535401463508606,
0,
0.25
],
[
0.5546460151672363,
0.5546460151672363,
0.25
],
[
0.44535401463508606,
0.44535401463508606,
0.75
],
[
0.554646015167236... | {
"a": 15.234086036682129,
"b": 15.234086036682129,
"c": 9.621609687805176,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Mg13Au41 | hard_negative | false | null | 0 | 0 | -0.386103 | true | [
"metallic"
] | null |
mp-30623 | [
"Sn",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
0,
0.7610610723495483,
0.75
],
[
0,
0.23893892765045166,
0.25
],
[
0.7610610723495483,
0.7610610723495483,
0.25
],
[
0.7610610723495483,
0,
0.75
],
[
0.23893892765045166,
0.23893892765045166,
0.75
],
[
0.23893892765045166,
0,
... | {
"a": 8.927655220031738,
"b": 8.927655220031738,
"c": 6.560400009155273,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Dy5Sn3 | hard_negative | false | null | 0 | 0 | -0.712905 | true | [
"metallic"
] | null |
mp-30668 | [
"Ga",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
31,
31,
31,
31,
31,
31
] | 16 | 2 | [
[
0.6666666865348816,
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0.5
],
[
0.3333333432674408,
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0
],
[
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0.5
],
[
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0
],
[
0,
0.753055989742279,
0.75
],
[
0.2469... | {
"a": 7.740545749664307,
"b": 7.740545749664307,
"c": 5.283512115478516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ta5Ga3 | hard_negative | false | null | 0 | 0.094821 | -0.238809 | true | [
"metallic"
] | null |
mp-30674 | [
"Ti",
"Ga"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
31,
31,
31,
31,
31,
31
] | 16 | 2 | [
[
0.7618951797485352,
0,
0.75
],
[
0.7618951797485352,
0.7618951797485352,
0.25
],
[
0,
0.23810483515262604,
0.25
],
[
0,
0.7618951797485352,
0.75
],
[
0.23810483515262604,
0.23810483515262604,
0.75
],
[
0.23810483515262604,
0,
... | {
"a": 7.5767974853515625,
"b": 7.5767974853515625,
"c": 5.301514625549316,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ti5Ga3 | hard_negative | false | null | 0 | 0.017192 | -0.408466 | true | [
"metallic"
] | null |
mp-30675 | [
"Ti",
"Ga"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
31,
31,
31,
31,
31,
31,
31,
31
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
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0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2804490625858307,
0,
0.25
],
[
0.280... | {
"a": 7.834084510803223,
"b": 7.834084510803223,
"c": 5.4198994636535645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ti5Ga4 | hard_negative | false | null | 0 | 0.011489 | -0.439712 | true | [
"metallic"
] | null |
mp-30730 | [
"Ho",
"Pb"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
82,
82,
82,
82,
82,
82
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2375066727399826,
0,
0.25
],
[
0.237... | {
"a": 8.956604957580566,
"b": 8.956604957580566,
"c": 6.58411169052124,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ho5Pb3 | hard_negative | false | null | 0 | 0 | -0.516901 | true | [
"metallic"
] | null |
mp-30734 | [
"Rh",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
45,
45,
45,
45,
45,
45
] | 16 | 2 | [
[
0,
0.7461752891540527,
0.75
],
[
0,
0.25382474064826965,
0.25
],
[
0.7461752891540527,
0.7461752891540527,
0.25
],
[
0.7461752891540527,
0,
0.75
],
[
0.25382474064826965,
0.25382474064826965,
0.75
],
[
0.25382474064826965,
0,
... | {
"a": 8.1793794631958,
"b": 8.1793794631958,
"c": 6.244415760040283,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ho5Rh3 | hard_negative | false | null | 0 | 0.011706 | -0.726801 | true | [
"metallic"
] | null |
mp-30735 | [
"Sn",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
0,
0.7615832090377808,
0.75
],
[
0,
0.23841682076454163,
0.25
],
[
0.7615832090377808,
0.7615832090377808,
0.25
],
[
0.7615832090377808,
0,
0.75
],
[
0.23841682076454163,
0.23841682076454163,
0.75
],
[
0.23841682076454163,
0,
... | {
"a": 8.877579689025879,
"b": 8.877579689025879,
"c": 6.5200514793396,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ho5Sn3 | hard_negative | false | null | 0 | 0 | -0.705871 | true | [
"metallic"
] | null |
mp-30873 | [
"Sn",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
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0
],
[
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0.5
],
[
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0
],
[
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0.5
],
[
0.25479742884635925,
0,
0.25
],
[
0.25... | {
"a": 9.455001831054688,
"b": 9.455001831054688,
"c": 6.484798908233643,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Th5Sn3 | hard_negative | false | null | 0 | 0.004403 | -0.567209 | true | [
"metallic"
] | null |
mp-30874 | [
"Sn",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
50,
50,
50,
50,
50,
50,
50,
50
] | 18 | 2 | [
[
0.3333333432674408,
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0
],
[
0.6666666865348816,
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0.5
],
[
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0
],
[
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0.5
],
[
0.278666228055954,
0,
0.25
],
[
0.2786... | {
"a": 9.726932525634766,
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"c": 6.571468353271484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Th5Sn4 | hard_negative | false | null | 0 | 0 | -0.668049 | true | [
"metallic"
] | null |
mp-30879 | [
"Tb",
"Tl"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
81,
81,
81,
81,
81,
81
] | 16 | 2 | [
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[
0.23... | {
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"c": 6.6927690505981445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Tb5Tl3 | hard_negative | false | null | 0 | 0.008732 | -0.294784 | true | [
"metallic"
] | null |
mp-31167 | [
"Si",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
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[
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],
[
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[
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],
[
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0,
... | {
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"c": 6.273682594299316,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Er5Si3 | hard_negative | false | null | 0 | 0 | -0.778229 | true | [
"metallic"
] | null |
mp-31385 | [
"Sn",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
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],
[
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[
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[
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],
[
0.238155797123909,
0,
0.25... | {
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"c": 6.472687721252441,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Er5Sn3 | hard_negative | false | null | 0 | 0 | -0.708584 | true | [
"metallic"
] | null |
mp-449 | [
"Si",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
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[
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[
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[
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0,
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],
[
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... | {
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"b": 6.698400020599365,
"c": 4.686310768127441,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Fe5Si3 | hard_negative | false | null | 0 | 0.033979 | -0.356045 | true | [
"metallic"
] | null |
mp-505302 | [
"Ge",
"U"
] | [
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92,
92,
92,
92,
92,
92,
92,
92,
92,
32,
32,
32,
32,
32,
32,
32,
32
] | 18 | 2 | [
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[
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[
0.292... | {
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"c": 5.818643093109131,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | U5Ge4 | hard_negative | false | null | 0 | 0.038994 | -0.246695 | true | [
"metallic"
] | null |
mp-505692 | [
"Ge",
"Np"
] | [
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93,
93,
93,
93,
93,
93,
93,
93,
93,
32,
32,
32,
32,
32,
32,
32,
32
] | 18 | 2 | [
[
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[
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[
0.299... | {
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"c": 5.6874098777771,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Np5Ge4 | hard_negative | false | null | 0 | 0.339837 | 0.186799 | true | [
"metallic"
] | null |
mp-510209 | [
"Sc",
"Pb"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
82,
82,
82,
82,
82,
82
] | 16 | 2 | [
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[
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[
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[
0.23... | {
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"c": 6.192639350891113,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Sc5Pb3 | hard_negative | false | null | 0 | 0 | -0.585987 | true | [
"metallic"
] | null |
mp-510262 | [
"O",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
8,
8
] | 8 | 2 | [
[
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0.25
],
[
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[
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[
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],
[
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],
[
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0,
... | {
"a": 8.906708717346191,
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"c": 7.438191890716553,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Cs3O | hard_negative | false | null | 0 | 0 | -0.918747 | true | [
"oxide",
"metallic"
] | null |
mp-510493 | [
"Ge",
"Ce"
] | [
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58,
58,
58,
58,
58,
58,
58,
58,
58,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
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[
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],
[
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],
[
0.2661... | {
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"c": 6.217103958129883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ce5Ge3 | hard_negative | false | null | 0 | 0.011942 | -0.596006 | true | [
"metallic"
] | null |
mp-510503 | [
"Sn",
"Nd"
] | [
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60,
60,
60,
60,
60,
60,
60,
60,
60,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
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[
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[
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],
[
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0,
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],
[
0.24... | {
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"c": 6.880001544952393,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Nd5Sn3 | hard_negative | false | null | 0 | 0 | -0.689019 | true | [
"metallic"
] | null |
mp-510521 | [
"Ga",
"Y"
] | [
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39,
39,
39,
39,
39,
39,
39,
39,
39,
31,
31,
31,
31,
31,
31
] | 16 | 2 | [
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[
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[
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[
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],
[
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0,
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],
[
0.254... | {
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"c": 6.59151029586792,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Y5Ga3 | hard_negative | false | null | 0 | 0.034271 | -0.479653 | true | [
"metallic"
] | null |
mp-510522 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
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[
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[
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],
[
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],
[
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0,
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],
[
0.24... | {
"a": 8.52362060546875,
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"c": 5.797659397125244,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Zr5Sn3 | hard_negative | false | null | 0 | 0 | -0.640402 | true | [
"metallic"
] | null |
mp-510691 | [
"Sn",
"Hf"
] | [
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72,
72,
72,
72,
72,
72,
72,
72,
72,
50,
50,
50,
50,
50,
50,
50,
50
] | 18 | 2 | [
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[
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[
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[
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],
[
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0,
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],
[
0.281... | {
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"c": 5.86916971206665,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Hf5Sn4 | hard_negative | false | null | 0 | 0 | -0.43733 | true | [
"metallic"
] | null |
mp-543001 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50,
50
] | 18 | 2 | [
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[
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[
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],
[
0.27983... | {
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"c": 5.955146789550781,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Zr5Sn4 | hard_negative | false | null | 0 | 0 | -0.657004 | true | [
"metallic"
] | null |
mp-554032 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
8,
8
] | 8 | 2 | [
[
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[
0,
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[
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[
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],
[
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],
[
0.32970699667930603,
0,
... | {
"a": 5.126845836639404,
"b": 5.126845836639404,
"c": 4.911188125610352,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ti3O | hard_negative | false | null | 0 | 0.108002 | -1.461911 | true | [
"oxide",
"metallic"
] | null |
mp-557211 | [
"O",
"Si"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
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],
[
0.538852334022522,
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],
[
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],
[
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],... | {
"a": 13.666067123413086,
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"c": 8.964189529418945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | SiO2 | general_inorganic | false | null | 5.5612 | 0.018908 | -3.253924 | false | [
"oxide",
"silicate"
] | null |
mp-567412 | [
"Y",
"Sn"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
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],
[
0,
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],
[
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],
[
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[
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0,
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],
[
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0.3333333... | {
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"c": 6.598700046539307,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Y5Sn3 | hard_negative | false | null | 0 | 0 | -0.743418 | true | [
"metallic"
] | null |
mp-567871 | [
"Si",
"Nb"
] | [
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41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
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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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0.666... | {
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"c": 5.306424140930176,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Nb5Si3 | hard_negative | false | null | 0 | 0.099937 | -0.623278 | true | [
"metallic"
] | null |
mp-568002 | [
"I",
"Hf"
] | [
72,
72,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
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0,
0
],
[
0,
0,
0.5
],
[
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0,
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],
[
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],
[
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],
[
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],
[
0,
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... | {
"a": 7.627962112426758,
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"c": 6.469470977783203,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | HfI3 | hard_negative | false | null | 0 | 0 | -1.164491 | true | [
"halide",
"metallic"
] | null |
mp-568115 | [
"Si",
"Zr"
] | [
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40,
40,
40,
40,
40,
40,
40,
40,
40,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
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],
[
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],
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[
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],
[
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],
[
0.6666666865348816,
0.333333... | {
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"c": 5.571571350097656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Zr5Si3 | hard_negative | false | null | 0 | 0.023208 | -0.871925 | true | [
"metallic"
] | null |
mp-568151 | [
"Ti",
"Ge"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
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],
[
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],
[
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],
[
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],
[
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0,
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],
[
0.7491583228111267,
0.749158... | {
"a": 7.549588203430176,
"b": 7.549588203430176,
"c": 5.198915958404541,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ti5Ge3 | hard_negative | false | null | 0 | 0 | -0.741854 | true | [
"metallic"
] | null |
mp-569760 | [
"Dy",
"Pb"
] | [
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66,
66,
66,
66,
66,
66,
66,
66,
66,
82,
82,
82,
82,
82,
82
] | 16 | 2 | [
[
0.23770712316036224,
0.23770712316036224,
0.75
],
[
0.23770712316036224,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.7622928619384766,
0.75
],
[
0.762292861938476... | {
"a": 8.998833656311035,
"b": 8.998833656311035,
"c": 6.628429412841797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Dy5Pb3 | hard_negative | false | null | 0 | 0 | -0.528958 | true | [
"metallic"
] | null |
mp-569915 | [
"Rh",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45,
45,
45
] | 16 | 2 | [
[
0.2538100779056549,
0,
0.25
],
[
0,
0.7461898922920227,
0.75
],
[
0.7461898922920227,
0,
0.75
],
[
0,
0.2538100779056549,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
... | {
"a": 8.147303581237793,
"b": 8.147303581237793,
"c": 6.199925899505615,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Er5Rh3 | hard_negative | false | null | 0 | 0.009829 | -0.757713 | true | [
"metallic"
] | null |
mp-570196 | [
"Zr",
"Sb"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51
] | 18 | 2 | [
[
0.2804390490055084,
0.2804390490055084,
0.75
],
[
0.7195609211921692,
0.7195609211921692,
0.25
],
[
0.7195609211921692,
0,
0.75
],
[
0,
0.2804390490055084,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348... | {
"a": 8.81457233428955,
"b": 8.81457233428955,
"c": 5.955088138580322,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Zr5Sb4 | hard_negative | false | null | 0 | 0.024566 | -0.769753 | true | [
"metallic"
] | null |
mp-570483 | [
"Si",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
0.7540678381919861,
0,
0.75
],
[
0.24593216180801392,
0.24593216180801392,
0.75
],
[
0,
0.24593216180801392,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.7540678381919861,
0.75
],
[
0.3333333432674408,
0.66666... | {
"a": 7.112080097198486,
"b": 7.112080097198486,
"c": 4.805351257324219,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | V5Si3 | hard_negative | false | null | 0 | 0.044889 | -0.565717 | true | [
"metallic"
] | null |
mp-570722 | [
"Nb",
"I"
] | [
41,
41,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6901105642318726,
0,
0.75
],
[
0,
0.30988943576812744,
0.25
],
[
0.30988943576812744,
0,
0.25
],
[
0,
0.6901105642318726,
0.75
],
[
0.6901105642318726,
0.6901105642318726,
0.25... | {
"a": 7.4089508056640625,
"b": 7.4089508056640625,
"c": 6.688920497894287,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | NbI3 | hard_negative | false | null | 0 | 0.046282 | -0.7419 | true | [
"halide",
"metallic"
] | null |
mp-570774 | [
"Al",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
13,
13
] | 18 | 2 | [
[
0.2911216914653778,
0.2911216914653778,
0.75
],
[
0,
0.7088782787322998,
0.75
],
[
0,
0.2911216914653778,
0.25
],
[
0.7088782787322998,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.7088782787322998,
0.708878... | {
"a": 8.439395904541016,
"b": 8.439395904541016,
"c": 5.791260719299316,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Zr5Al4 | hard_negative | false | null | 0 | 0.062641 | -0.462321 | true | [
"metallic"
] | null |
mp-570816 | [
"Ga",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
31,
31,
31,
31,
31,
31
] | 16 | 2 | [
[
0.746633768081665,
0.746633768081665,
0.25
],
[
0,
0.25336623191833496,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.25336623191833496,
0.25336623191833496,
0.75
],
[
0.746633768081665,
0,
0.75
],
[
0.253366231918334... | {
"a": 8.521073341369629,
"b": 8.521073341369629,
"c": 6.510306358337402,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ho5Ga3 | hard_negative | false | null | 0 | 0.034929 | -0.463805 | true | [
"metallic"
] | null |
mp-571143 | [
"Cl",
"Ti"
] | [
22,
22,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6953384876251221,
0,
0.75
],
[
0,
0.30466151237487793,
0.25
],
[
0.30466151237487793,
0,
0.25
],
[
0,
0.6953384876251221,
0.75
],
[
0.6953384876251221,
0.6953384876251221,
0.25... | {
"a": 6.3809943199157715,
"b": 6.3809943199157715,
"c": 5.67047119140625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | TiCl3 | hard_negative | false | null | 0 | 0.016052 | -1.791129 | true | [
"halide",
"metallic"
] | null |
mp-617291 | [
"Mn",
"Ge"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0.2414158284664154,
0.2414158284664154,
0.75
],
[
0,
0.7585841417312622,
0.75
],
[
0.7585841417312622,
0,
0.75
],
[
0.2414158284664154,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.7585841417312622,
0.75858414... | {
"a": 7.199686527252197,
"b": 7.199686527252197,
"c": 4.997940540313721,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Mn5Ge3 | hard_negative | false | null | 0 | 0 | -0.106724 | true | [
"metallic"
] | null |
mp-622345 | [
"Ge",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0.2337689995765686,
0.2337689995765686,
0.75
],
[
0,
0.7662310004234314,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.7662310004234314,
0,
0.75
],
[
0.2337689995765686,
0,
0.25
],
[
0.3333333432674408,
0.666666... | {
"a": 8.555230140686035,
"b": 8.555230140686035,
"c": 5.4652910232543945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | U5Ge3 | hard_negative | false | null | 0 | 0.227562 | -0.023578 | true | [
"metallic"
] | null |
mp-669556 | [
"Pt",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0.2552579939365387,
0,
0.25
],
[
0,
0.2552579939365387,
0.25
],
[
0.2552579939365387,
0.2552579939365387,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.7447419762611389,
0.7447419762611389,
0.25
],
[
0.3333333432674... | {
"a": 8.519978523254395,
"b": 8.519978523254395,
"c": 6.022311210632324,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Pu5Pt3 | hard_negative | false | null | 0 | 0.124291 | -0.288946 | true | [
"metallic"
] | null |
mp-681992 | [
"Zr",
"Pb"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
82,
82,
82,
82,
82,
82
] | 16 | 2 | [
[
0.7514073848724365,
0.7514073848724365,
0.25
],
[
0,
0.24859263002872467,
0.25
],
[
0.7514073848724365,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.24859263002872467,
0,
0.25
],
[
0.6666666865348816,
0.3333... | {
"a": 8.622200012207031,
"b": 8.622200012207031,
"c": 5.874946594238281,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Zr5Pb3 | hard_negative | false | null | 0 | 0 | -0.375258 | true | [
"metallic"
] | null |
mp-7234 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 22 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6758387684822083,
0,
0.75
],
[
0.675... | {
"a": 5.250406742095947,
"b": 5.250406742095947,
"c": 10.48676586151123,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Nb5N6 | hard_negative | false | null | 0 | 0 | -1.178245 | true | [
"metallic"
] | null |
mp-865778 | [
"Rh",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
45,
45,
45,
45,
45,
45
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.25650203227996826,
0,
0.25
],
[
0.74... | {
"a": 8.071002006530762,
"b": 8.071002006530762,
"c": 6.088147163391113,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Lu5Rh3 | hard_negative | false | null | 0 | 0 | -0.856294 | true | [
"metallic"
] | null |
mp-972463 | [
"Sb",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.24689580500125885,
0,
0.25
],
[
0.75... | {
"a": 8.821192741394043,
"b": 8.821192741394043,
"c": 6.206405162811279,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Tm5Sb3 | hard_negative | false | null | 0 | 0.010171 | -0.991332 | true | [
"metallic"
] | null |
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