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-13452 | [
"Be",
"Pd"
] | [
4,
4,
46,
46,
46,
46
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.856090784072876
],
[
0,
0,
0.643909215927124
],
[
0,
0,
0.35609081387519836
],
[
0.5,
0.5,
0.14390920102596283
]
] | {
"a": 2.7538249492645264,
"b": 2.7538249492645264,
"c": 9.82778263092041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BePd2 | hard_negative | false | null | 0 | 0 | -0.506112 | true | [
"metallic"
] | null |
mp-13497 | [
"Mg",
"Er"
] | [
68,
68,
68,
68,
12,
12
] | 6 | 2 | [
[
0,
0,
0.6606032252311707
],
[
0.5,
0.5,
0.8393967747688293
],
[
0.5,
0.5,
0.16060321033000946
],
[
0,
0,
0.33939680457115173
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5768656730651855,
"b": 3.5768656730651855,
"c": 13.248530387878418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Er2Mg | hard_negative | false | null | 0 | 0.016851 | -0.017719 | true | [
"metallic"
] | null |
mp-13498 | [
"Mg",
"Tb"
] | [
65,
65,
65,
65,
12,
12
] | 6 | 2 | [
[
0,
0,
0.6586962342262268
],
[
0.5,
0.5,
0.8413037657737732
],
[
0.5,
0.5,
0.158696249127388
],
[
0,
0,
0.3413037359714508
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6836917400360107,
"b": 3.6836917400360107,
"c": 12.973000526428223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tb2Mg | hard_negative | false | null | 0 | 0.017581 | -0.028156 | true | [
"metallic"
] | null |
mp-1380 | [
"Zn",
"Ru"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
44,
44,
44,
44
] | 16 | 2 | [
[
0,
0,
0.6293922066688538
],
[
0.5,
0.5,
0.8706077933311462
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.12939219176769257
],
[
0,
0,
0.37060782313346863... | {
"a": 3.7495341300964355,
"b": 3.7495341300964355,
"c": 15.363871574401855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Ru | hard_negative | false | null | 0 | 0 | -0.15152 | true | [
"metallic"
] | null |
mp-1396980 | [
"F",
"Bi"
] | [
83,
83,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.7628334760665894,
0.7628334760665894,
0.11101750284433365
],
[
0.26283350586891174,
0.26283350586891174,
0.38898250460624695
],
[
0.7371665239334106... | {
"a": 5.40910005569458,
"b": 5.40910005569458,
"c": 10.867491722106934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BiF4 | general_inorganic | false | null | 0.6554 | 0.075871 | -2.098028 | false | [
"halide"
] | null |
mp-14015 | [
"Mn",
"Ho"
] | [
67,
67,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.7761840224266052,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0.6464865803718567,
0
],
[
... | {
"a": 8.920707702636719,
"b": 8.920707702636719,
"c": 5.135531425476074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HoMn12 | hard_negative | false | null | 0 | 0 | -0.062914 | true | [
"metallic"
] | null |
mp-1416 | [
"F",
"Nb"
] | [
41,
41,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.2800140082836151
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.21998600661754608
],
[
0,
0,
0.7800139784812927
],
[
0.5,
0,
0.5
],
[
0,
0... | {
"a": 4.1711859703063965,
"b": 4.1711859703063965,
"c": 8.665331840515137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NbF4 | hard_negative | false | null | 0 | 0.067949 | -3.017305 | true | [
"halide",
"metallic"
] | null |
mp-1423 | [
"C",
"Ho"
] | [
67,
67,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.605567991733551
],
[
0.5,
0.5,
0.894432008266449
],
[
0.5,
0.5,
0.10556799918413162
],
[
0,
0,
0.394432008266449
]
] | {
"a": 3.647320032119751,
"b": 3.647320032119751,
"c": 6.177921772003174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HoC2 | hard_negative | false | null | 0 | 0.075108 | -0.18717 | true | [
"metallic"
] | null |
mp-1441 | [
"O",
"Cs"
] | [
55,
55,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5923396348953247
],
[
0.5,
0.5,
0.9076603651046753
],
[
0.5,
0.5,
0.09233961254358292
],
[
0,
0,
0.4076603949069977
]
] | {
"a": 4.3655266761779785,
"b": 4.3655266761779785,
"c": 7.253859519958496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CsO2 | hard_negative | false | null | 0 | 0.03486 | -0.975656 | true | [
"oxide",
"metallic"
] | null |
mp-1475 | [
"Be",
"Mo"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
42,
42
] | 26 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.14955416321754456,
0.5
],
[
0.35044583678245544,
0,
0
],
[
0.6495541334152222,
0,
0
],
[
0.5,
0.850... | {
"a": 7.215592384338379,
"b": 7.215592384338379,
"c": 4.203345775604248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be12Mo | hard_negative | false | null | 0 | 0 | -0.127804 | true | [
"metallic"
] | null |
mp-15624 | [
"Sr",
"Sb"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
51,
51,
51,
51
] | 12 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.8219069242477417
],
[
0,
0,
0.6780930757522583
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.3219069242477417
],
[
0.5,
0.5,
0.1780930757522583
]... | {
"a": 5.05471134185791,
"b": 5.05471134185791,
"c": 17.83489990234375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr2Sb | hard_negative | false | null | 0 | 0.029892 | -0.918589 | true | [
"metallic"
] | null |
mp-15697 | [
"As",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
33,
33,
33,
33
] | 12 | 2 | [
[
0,
0,
0.3185800015926361
],
[
0.5,
0.5,
0.1814199984073639
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.8185799717903137
],
[
0,
0,
0.6814200282096863
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]... | {
"a": 4.8626580238342285,
"b": 4.8626580238342285,
"c": 16.951000213623047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr2As | hard_negative | false | null | 0 | 0.080005 | -1.030465 | true | [
"metallic"
] | null |
mp-1579 | [
"C",
"Er"
] | [
68,
68,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.10614699870347977
],
[
0,
0,
0.39385300874710083
],
[
0,
0,
0.6061469912528992
],
[
0.5,
0.5,
0.8938530087471008
]
] | {
"a": 3.625715970993042,
"b": 3.625715970993042,
"c": 6.148176193237305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ErC2 | hard_negative | false | null | 0 | 0.080538 | -0.193926 | true | [
"metallic"
] | null |
mp-1590 | [
"Be",
"Cr"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
24,
24
] | 26 | 2 | [
[
0.5,
0.7134701013565063,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.8495414853096008,
0.5
],
[
0.6504585146903992,
0,
0
],
[
0.349541455507... | {
"a": 7.235952854156494,
"b": 7.235952854156494,
"c": 4.125155925750732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be12Cr | hard_negative | false | null | 0 | 0.000258 | -0.050615 | true | [
"metallic"
] | null |
mp-1620 | [
"Si",
"W"
] | [
14,
14,
14,
14,
74,
74
] | 6 | 2 | [
[
0.5,
0.5,
0.8349898457527161
],
[
0,
0,
0.6650101542472839
],
[
0,
0,
0.33498984575271606
],
[
0.5,
0.5,
0.16501015424728394
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.214733362197876,
"b": 3.214733362197876,
"c": 7.802063941955566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Si2W | hard_negative | false | null | 0 | 0 | -0.29989 | true | [
"metallic"
] | null |
mp-16475 | [
"Sr",
"Sb"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 84 | 2 | [
[
0.7503439784049988,
0.5,
0.31027698516845703
],
[
0.24965600669384003,
0.5,
0.31027698516845703
],
[
0.5,
0.7503439784049988,
0.31027698516845703
],
[
0.5,
0.24965600669384003,
0.31027698516845703
],
[
0.7496560215950012,
0,
0.18972299993... | {
"a": 12.56727409362793,
"b": 12.56727409362793,
"c": 18.48665428161621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr11Sb10 | hard_negative | false | null | 0 | 0 | -1.066275 | true | [
"metallic"
] | null |
mp-16521 | [
"Al",
"Os"
] | [
13,
13,
13,
13,
13,
13,
76,
76,
76,
76
] | 10 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.19576898217201233
],
[
0.5,
0.5,
0.30423101782798767
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.6957689523696899
],
[
0,
0,
0.8042310476303101
],
[
0,
0,
0.39264288544654846
],
[
0.5,
... | {
"a": 3.1084752082824707,
"b": 3.1084752082824707,
"c": 14.140894889831543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Al3Os2 | hard_negative | false | null | 0 | 0.00741 | -0.595853 | true | [
"metallic"
] | null |
mp-1699 | [
"Al",
"Cr"
] | [
13,
13,
24,
24,
24,
24
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.31549271941185
],
[
0.5,
0.5,
0.18450726568698883
],
[
0.5,
0.5,
0.8154927492141724
],
[
0,
0,
0.6845072507858276
]
] | {
"a": 2.930779218673706,
"b": 2.930779218673706,
"c": 8.62568473815918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AlCr2 | hard_negative | false | null | 0 | 0.104824 | 0.03521 | true | [
"metallic"
] | null |
mp-171 | [
"V",
"Ni"
] | [
23,
23,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
]
] | {
"a": 3.4895853996276855,
"b": 3.4895853996276855,
"c": 7.1286139488220215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | VNi3 | hard_negative | false | null | 0 | 0 | -0.215919 | true | [
"metallic"
] | null |
mp-1735 | [
"C",
"Ba"
] | [
56,
56,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.08700799942016602
],
[
0,
0,
0.412992000579834
],
[
0,
0,
0.587007999420166
],
[
0.5,
0.5,
0.912992000579834
]
] | {
"a": 4.407042026519775,
"b": 4.407042026519775,
"c": 7.268986225128174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaC2 | general_inorganic | false | null | 1.616 | 0.159782 | 0.096189 | false | null | null |
mp-1749 | [
"Al",
"Ca"
] | [
20,
20,
13,
13,
13,
13,
13,
13,
13,
13
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0,
0.386584609746933
],
[
0.5,
0.5,
0.11341538280248642
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.8865846395492554
],
[
... | {
"a": 4.317925453186035,
"b": 4.317925453186035,
"c": 11.233052253723145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CaAl4 | hard_negative | false | null | 0 | 0 | -0.220582 | true | [
"metallic"
] | null |
mp-1827 | [
"Ga",
"Sr"
] | [
38,
38,
31,
31,
31,
31,
31,
31,
31,
31
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6183366775512695
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.8816633224487305
],
[
0.5,
0.5,
0.11833665519952774
],
[
0,
0.5,
0.25
],
[
... | {
"a": 4.4482927322387695,
"b": 4.4482927322387695,
"c": 10.62231731414795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SrGa4 | hard_negative | false | null | 0 | 0 | -0.472372 | true | [
"metallic"
] | null |
mp-1834 | [
"Al",
"Nd"
] | [
60,
60,
13,
13,
13,
13,
13,
13,
13,
13
] | 10 | 2 | [
[
0.5,
0.5,
0.5
],
[
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0,
0
],
[
0,
0,
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[
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[
... | {
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"c": 11.375865936279297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NdAl4 | hard_negative | false | null | 0 | 0.059134 | -0.335031 | true | [
"metallic"
] | null |
mp-1842 | [
"Al",
"Nb"
] | [
41,
41,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
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0.5,
0
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[
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[
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[
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[
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] | {
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"c": 8.584900856018066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NbAl3 | hard_negative | false | null | 0 | 0 | -0.493877 | true | [
"metallic"
] | null |
mp-1866 | [
"O",
"K"
] | [
19,
19,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
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0.5,
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[
0,
0,
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[
0.5,
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]
] | {
"a": 3.8547799587249756,
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"c": 6.624317646026611,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | KO2 | hard_negative | false | null | 0 | 0.017247 | -0.980193 | true | [
"oxide",
"metallic"
] | null |
mp-1879 | [
"S",
"Sm"
] | [
62,
62,
62,
62,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
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[
0.5,
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[
0.5,
0.5,
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[
0.5,
0.5,
0.6... | {
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"c": 21.29949378967285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SmS | hard_negative | false | null | 0 | 0.231407 | -2.042444 | true | [
"sulfide",
"metallic"
] | null |
mp-1891 | [
"Al",
"Sm"
] | [
62,
62,
13,
13,
13,
13,
13,
13,
13,
13
] | 10 | 2 | [
[
0,
0,
0
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[
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0.5
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[
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[
... | {
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"c": 11.4299955368042,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SmAl4 | hard_negative | false | null | 0 | 0.069758 | -0.325794 | true | [
"metallic"
] | null |
mp-1903 | [
"Al",
"Ba"
] | [
56,
56,
13,
13,
13,
13,
13,
13,
13,
13
] | 10 | 2 | [
[
0,
0,
0
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[
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0.5
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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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[
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... | {
"a": 4.56328821182251,
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"c": 11.355082511901855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaAl4 | hard_negative | false | null | 0 | 0 | -0.241182 | true | [
"metallic"
] | null |
mp-19275 | [
"O",
"Co"
] | [
27,
27,
8,
8
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
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0
]
] | {
"a": 2.975335121154785,
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"c": 4.501771450042725,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CoO | hard_negative | false | null | 0 | 0.131637 | -1.140194 | true | [
"oxide",
"metallic"
] | null |
mp-193 | [
"Cu",
"Zr"
] | [
40,
40,
40,
40,
29,
29
] | 6 | 2 | [
[
0,
0,
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[
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[
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] | {
"a": 3.2216720581054688,
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"c": 11.178155899047852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr2Cu | hard_negative | false | null | 0 | 0 | -0.134122 | true | [
"metallic"
] | null |
mp-1973 | [
"Ga",
"Nb"
] | [
41,
41,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
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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[
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] | {
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"c": 8.73073959350586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NbGa3 | hard_negative | false | null | 0 | 0 | -0.35195 | true | [
"metallic"
] | null |
mp-1976 | [
"Ca",
"Ga"
] | [
20,
20,
31,
31,
31,
31,
31,
31,
31,
31
] | 10 | 2 | [
[
0,
0,
0
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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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... | {
"a": 4.327704429626465,
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"c": 10.627240180969238,
"alpha": 90,
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"gamma": 90
} | 139 | CaGa4 | hard_negative | false | null | 0 | 0 | -0.423353 | true | [
"metallic"
] | null |
mp-19783 | [
"Ag",
"Gd"
] | [
64,
64,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
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[
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[
0,
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[
0.5,
0.5,
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],
[
0,
0,
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]
] | {
"a": 3.7397849559783936,
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"c": 9.339122772216797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | GdAg2 | hard_negative | false | null | 0 | 0 | -0.250277 | true | [
"metallic"
] | null |
mp-1978391 | [
"Cu",
"Te"
] | [
29,
29,
52,
52
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
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]
] | {
"a": 3.9633450508117676,
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"c": 5.2823100090026855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CuTe | hard_negative | false | null | 0 | 0.111033 | 0.026829 | true | [
"metallic"
] | null |
mp-1995 | [
"C",
"Pr"
] | [
59,
59,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
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[
0,
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[
0,
0,
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] | {
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"c": 6.5088934898376465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PrC2 | hard_negative | false | null | 0 | 0 | -0.269722 | true | [
"metallic"
] | null |
mp-2016733 | [
"Fe",
"Ga"
] | [
31,
31,
26,
26,
26,
26,
26,
26
] | 8 | 2 | [
[
0.5,
0.5,
0.5
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[
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[
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] | {
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"c": 5.36647891998291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | GaFe3 | hard_negative | false | null | 0 | 0.047989 | -0.087329 | true | [
"metallic"
] | null |
mp-2019746 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
12,
12
] | 6 | 2 | [
[
0,
0,
0.1575428545475006
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[
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[
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[
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]
] | {
"a": 3.693791389465332,
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"c": 13.126139640808105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Y2Mg | hard_negative | false | null | 0 | 0.017742 | -0.055189 | true | [
"metallic"
] | null |
mp-2021192 | [
"Mg",
"Ag"
] | [
12,
12,
12,
12,
47,
47
] | 6 | 2 | [
[
0.5,
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[
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[
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[
0,
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[
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]
] | {
"a": 3.389040946960449,
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"c": 10.037070274353027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg2Ag | hard_negative | false | null | 0 | 0 | -0.142879 | true | [
"metallic"
] | null |
mp-2043365 | [
"Mg",
"Y"
] | [
39,
39,
12,
12,
12,
12
] | 6 | 2 | [
[
0.5,
0.5,
0
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[
0,
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[
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[
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[
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[
0.5,
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]
] | {
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"c": 12.860557556152344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YMg2 | hard_negative | false | null | 0 | 0.046331 | -0.056105 | true | [
"metallic"
] | null |
mp-20593 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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[
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],
[
0,
0.2952693104... | {
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"c": 3.7750513553619385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | VO2 | hard_negative | false | null | 0 | 0.01683 | -2.505639 | true | [
"oxide",
"metallic"
] | null |
mp-20642 | [
"Mn",
"Nd"
] | [
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60,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26 | 2 | [
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[
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[
... | {
"a": 8.36795425415039,
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"c": 4.723662853240967,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NdMn12 | hard_negative | false | null | 0 | 0.051653 | 0.051653 | true | [
"metallic"
] | null |
mp-20656 | [
"Mn",
"Dy"
] | [
66,
66,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26 | 2 | [
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[
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[
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[
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[... | {
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"c": 5.135754585266113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | DyMn12 | hard_negative | false | null | 0 | 0 | -0.063399 | true | [
"metallic"
] | null |
mp-21109 | [
"Al",
"La"
] | [
57,
57,
13,
13,
13,
13,
13,
13,
13,
13
] | 10 | 2 | [
[
0,
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[
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[
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[
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[
0.5,
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0.8843415379524231... | {
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"c": 11.18034839630127,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaAl4 | hard_negative | false | null | 0 | 0.014524 | -0.378443 | true | [
"metallic"
] | null |
mp-21187 | [
"Ca",
"In"
] | [
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20,
20,
20,
20,
20,
20,
20,
49,
49,
49,
49,
49,
49,
49,
49
] | 16 | 2 | [
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[
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[
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[
0.5,
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0.7932032942... | {
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"c": 8.426270484924316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CaIn | hard_negative | false | null | 0 | 0 | -0.583089 | true | [
"metallic"
] | null |
mp-2119 | [
"C",
"Tb"
] | [
65,
65,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
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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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]
] | {
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"c": 6.223027229309082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TbC2 | hard_negative | false | null | 0 | 0 | -0.369078 | true | [
"metallic"
] | null |
mp-2120 | [
"Ag",
"Ho"
] | [
67,
67,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
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],
[
0.5,
0.5,
0.8305602073669434
],
[
0,
0,
0.6694397926330566
],
[
0,
0,
0.33056020736694336
],
[
0.5,
0.5,
0.16943977773189545
]
] | {
"a": 3.6966066360473633,
"b": 3.6966066360473633,
"c": 9.144649505615234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HoAg2 | hard_negative | false | null | 0 | 0 | -0.323417 | true | [
"metallic"
] | null |
mp-2123 | [
"Nb",
"Au"
] | [
41,
41,
41,
41,
41,
41,
79,
79,
79,
79
] | 10 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8992426991462708
],
[
0,
0,
0.6007573008537292
],
[
0,
0,
0
],
[
0,
0,
0.39924269914627075
],
[
0.5,
0.5,
0.10075729340314865
],
[
0.5,
0.5,
0.6997710466384888
],
[
0,... | {
"a": 3.415609836578369,
"b": 3.415609836578369,
"c": 15.32180118560791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nb3Au2 | hard_negative | false | null | 0 | 0 | -0.185683 | true | [
"metallic"
] | null |
mp-21477 | [
"Rb",
"In"
] | [
37,
37,
49,
49,
49,
49,
49,
49,
49,
49
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8860407471656799
],
[
0,
0,
0.6139592528343201
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.3860407769680023
],
[
0.5,
0.5,
0.1139592230319976... | {
"a": 4.938460350036621,
"b": 4.938460350036621,
"c": 12.734657287597656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | RbIn4 | hard_negative | false | null | 0 | 0 | -0.106576 | true | [
"metallic"
] | null |
mp-21884 | [
"Ga",
"Eu"
] | [
63,
63,
31,
31,
31,
31,
31,
31,
31,
31
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.11704517900943756
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
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],
[
0,
0,
0.6170451641082764
],
[
0.5,
0,
0.75
],
[
... | {
"a": 4.377224922180176,
"b": 4.377224922180176,
"c": 10.547574996948242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | EuGa4 | hard_negative | false | null | 0 | 0 | -0.507327 | true | [
"metallic"
] | null |
mp-2221 | [
"Zr",
"Ag"
] | [
40,
40,
40,
40,
47,
47
] | 6 | 2 | [
[
0.5,
0.5,
0.16265617311000824
],
[
0,
0,
0.33734381198883057
],
[
0,
0,
0.6626561880111694
],
[
0.5,
0.5,
0.8373438119888306
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2529101371765137,
"b": 3.2529101371765137,
"c": 12.07985782623291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr2Ag | hard_negative | false | null | 0 | 0 | -0.109172 | true | [
"metallic"
] | null |
mp-22466 | [
"Sr",
"In"
] | [
38,
38,
49,
49,
49,
49,
49,
49,
49,
49
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.38488805294036865
],
[
0.5,
0.5,
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],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5... | {
"a": 4.926944732666016,
"b": 4.926944732666016,
"c": 12.07674503326416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SrIn4 | hard_negative | false | null | 0 | 0.010115 | -0.255547 | true | [
"metallic"
] | null |
mp-22481 | [
"K",
"In"
] | [
19,
19,
49,
49,
49,
49,
49,
49,
49,
49
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.387671560049057
],
[
0.5,
0.5,
0.1123284325003624
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
... | {
"a": 4.860786437988281,
"b": 4.860786437988281,
"c": 12.69837474822998,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | KIn4 | hard_negative | false | null | 0 | 0 | -0.107645 | true | [
"metallic"
] | null |
mp-22482 | [
"Mn",
"Er"
] | [
68,
68,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.26975423097610474,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.12862813472747803,
0.5
],
... | {
"a": 8.43570327758789,
"b": 8.43570327758789,
"c": 4.896271705627441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ErMn12 | hard_negative | false | null | 0 | 0.092007 | 0.062168 | true | [
"metallic"
] | null |
mp-22508 | [
"Mn",
"Y"
] | [
39,
39,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.12775562703609467,
0.5
],
[
0.6277556419372559,
0,
0
],
[
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0,
0
],
[
0.5,
0.8722443580627441,
0.5
],
[
0.5,
0.731... | {
"a": 8.47592830657959,
"b": 8.47592830657959,
"c": 4.91658878326416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YMn12 | hard_negative | false | null | 0 | 0.071023 | 0.071023 | true | [
"metallic"
] | null |
mp-22562 | [
"S",
"Y"
] | [
39,
39,
39,
39,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0.3036539852619171
],
[
0.5,
0.5,
0.1963459998369217
],
[
0.5,
0.5,
0.8036540150642395
],
[
0,
0,
0.6963459849357605
],
[
0,
0,
0.17295999825000763
],
[
0.5,
0.5,
0.3270399868488312
],
[
0.5,
0.5,
0.6... | {
"a": 3.8175060749053955,
"b": 3.8175060749053955,
"c": 21.349720001220703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YS | hard_negative | false | null | 0 | 0.206839 | -2.035623 | true | [
"sulfide",
"metallic"
] | null |
mp-22678 | [
"Sb",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
51,
51,
51,
51
] | 12 | 2 | [
[
0,
0,
0.18077760934829712
],
[
0.5,
0.5,
0.3192223906517029
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.6807776093482971
],
[
0,
0,
0.8192223906517029
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
... | {
"a": 4.4996137619018555,
"b": 4.4996137619018555,
"c": 18.36028289794922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ce2Sb | hard_negative | false | null | 0 | 0 | -0.983218 | true | [
"metallic"
] | null |
mp-22687 | [
"In",
"Ba"
] | [
56,
56,
49,
49,
49,
49,
49,
49,
49,
49
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0.6177940964698792
],
[
0.5,
0.5,
0.8822059035301208
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.11779408156871796
],
[
... | {
"a": 5.029677391052246,
"b": 5.029677391052246,
"c": 12.067675590515137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaIn4 | hard_negative | false | null | 0 | 0 | -0.346905 | true | [
"metallic"
] | null |
mp-22885 | [
"F",
"Xe"
] | [
54,
54,
9,
9,
9,
9
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.2096119076013565
],
[
0,
0,
0.2903880774974823
],
[
0,
0,
0.7096118927001953
],
[
0.5,
0.5,
0.7903881072998047
]
] | {
"a": 4.246657371520996,
"b": 4.246657371520996,
"c": 7.091690540313721,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | XeF2 | general_inorganic | false | null | 2.6862 | 0 | -0.781811 | false | [
"halide"
] | null |
mp-2289 | [
"Al",
"Ce"
] | [
58,
58,
13,
13,
13,
13,
13,
13,
13,
13
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.3874223828315735
],
[
0.5,
0.5,
0.11257760971784592
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,... | {
"a": 4.273067474365234,
"b": 4.273067474365234,
"c": 11.2343168258667,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CeAl4 | hard_negative | false | null | 0 | 0.02881 | -0.346701 | true | [
"metallic"
] | null |
mp-2297 | [
"C",
"Nd"
] | [
60,
60,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.9000998139381409
],
[
0,
0,
0.5999001860618591
],
[
0,
0,
0.40009981393814087
],
[
0.5,
0.5,
0.09990018606185913
]
] | {
"a": 3.841411590576172,
"b": 3.841411590576172,
"c": 6.455107688903809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NdC2 | hard_negative | false | null | 0 | 0 | -0.294596 | true | [
"metallic"
] | null |
mp-23177 | [
"Br",
"Hg"
] | [
80,
80,
80,
80,
35,
35,
35,
35
] | 8 | 2 | [
[
0.5,
0.5,
0.3849608600139618
],
[
0,
0,
0.11503913998603821
],
[
0,
0,
0.8849608302116394
],
[
0.5,
0.5,
0.6150391697883606
],
[
0.5,
0.5,
0.1565002202987671
],
[
0,
0,
0.3434997797012329
],
[
0,
0,
0.65650... | {
"a": 4.743077278137207,
"b": 4.743077278137207,
"c": 11.28635025024414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HgBr | general_inorganic | false | null | 2.2557 | 0 | -0.689097 | false | [
"halide"
] | null |
mp-23194 | [
"I",
"La"
] | [
57,
57,
53,
53,
53,
53
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.631313145160675
],
[
0.5,
0.5,
0.868686854839325
],
[
0.5,
0.5,
0.13131313025951385
],
[
0,
0,
0.36868685483932495
]
] | {
"a": 3.9565060138702393,
"b": 3.9565060138702393,
"c": 14.477910041809082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaI2 | hard_negative | false | null | 0 | 0 | -1.678985 | true | [
"halide",
"metallic"
] | null |
mp-2336 | [
"Al",
"Pr"
] | [
59,
59,
13,
13,
13,
13,
13,
13,
13,
13
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6120349168777466
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
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],
[
0.5,
0.5,
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],
[
0,
0.5,
0.25
],
[
... | {
"a": 4.266755104064941,
"b": 4.266755104064941,
"c": 11.359702110290527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PrAl4 | hard_negative | false | null | 0 | 0.047716 | -0.339564 | true | [
"metallic"
] | null |
mp-2348 | [
"Zr",
"Au"
] | [
40,
40,
40,
40,
79,
79
] | 6 | 2 | [
[
0.5,
0.5,
0.15969926118850708
],
[
0,
0,
0.3403007388114929
],
[
0,
0,
0.6596992611885071
],
[
0.5,
0.5,
0.8403007388114929
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.300356388092041,
"b": 3.300356388092041,
"c": 11.650948524475098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr2Au | hard_negative | false | null | 0 | 0 | -0.468447 | true | [
"metallic"
] | null |
mp-2352325 | [
"H",
"Br"
] | [
1,
1,
35,
35
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.177065849304199,
"b": 6.177065849304199,
"c": 3.359815835952759,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HBr | general_inorganic | false | null | 1.5518 | 0.308914 | -0.208418 | false | [
"halide"
] | null |
mp-2367 | [
"C",
"La"
] | [
57,
57,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.9018614292144775
],
[
0,
0,
0.5981385707855225
],
[
0,
0,
0.4018614590167999
],
[
0.5,
0.5,
0.09813855588436127
]
] | {
"a": 3.9503989219665527,
"b": 3.9503989219665527,
"c": 6.569919586181641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaC2 | hard_negative | false | null | 0 | 0 | -0.330962 | true | [
"metallic"
] | null |
mp-24286 | [
"H",
"Zr"
] | [
40,
40,
1,
1,
1,
1
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] | {
"a": 3.5273585319519043,
"b": 3.5273585319519043,
"c": 4.41477632522583,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZrH2 | hard_negative | false | null | 0 | 0 | -0.636864 | true | [
"metallic"
] | null |
mp-24291 | [
"H",
"Th"
] | [
90,
90,
1,
1,
1,
1
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] | {
"a": 4.035231590270996,
"b": 4.035231590270996,
"c": 5.01531982421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ThH2 | hard_negative | false | null | 0 | 0 | -0.563975 | true | [
"metallic"
] | null |
mp-2466 | [
"Er",
"Au"
] | [
68,
68,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6650345325469971
],
[
0.5,
0.5,
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],
[
0.5,
0.5,
0.16503451764583588
],
[
0,
0,
0.3349654972553253
]
] | {
"a": 3.681258201599121,
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"c": 8.964936256408691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ErAu2 | hard_negative | false | null | 0 | 0 | -0.964846 | true | [
"metallic"
] | null |
mp-24726 | [
"H",
"Ti"
] | [
22,
22,
1,
1,
1,
1
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
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[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
]
] | {
"a": 3.201930046081543,
"b": 3.201930046081543,
"c": 4.167828559875488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TiH2 | hard_negative | false | null | 0 | 0 | -0.533858 | true | [
"metallic"
] | null |
mp-2482 | [
"C",
"Ca"
] | [
20,
20,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
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[
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],
[
0.5,
0.5,
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],
[
0,
0,
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]
] | {
"a": 3.8685972690582275,
"b": 3.8685972690582275,
"c": 6.40422248840332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CaC2 | general_inorganic | false | null | 1.3593 | 0.002929 | -0.135101 | false | null | null |
mp-2486 | [
"C",
"U"
] | [
92,
92,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
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[
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[
0.5,
0.5,
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[
0,
0,
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]
] | {
"a": 3.5441172122955322,
"b": 3.5441172122955322,
"c": 6.017711639404297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | UC2 | hard_negative | false | null | 0 | 0.00365 | -0.238321 | true | [
"metallic"
] | null |
mp-25229 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
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0.5
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[
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0
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[
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0.5
],
[
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0
],
[
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0
... | {
"a": 8.777932167053223,
"b": 8.777932167053223,
"c": 3.67496395111084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CuO | hard_negative | false | null | 0 | 0.589408 | -0.353387 | true | [
"oxide",
"metallic"
] | null |
mp-2554 | [
"Al",
"V"
] | [
13,
13,
13,
13,
13,
13,
23,
23
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
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[
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[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.741422653198242,
"b": 3.741422653198242,
"c": 8.23797607421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Al3V | hard_negative | false | null | 0 | 0 | -0.343894 | true | [
"metallic"
] | null |
mp-2592 | [
"Si",
"Mo"
] | [
14,
14,
14,
14,
42,
42
] | 6 | 2 | [
[
0,
0,
0.6645706295967102
],
[
0.5,
0.5,
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[
0.5,
0.5,
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[
0,
0,
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2042646408081055,
"b": 3.2042646408081055,
"c": 7.816192150115967,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Si2Mo | hard_negative | false | null | 0 | 0 | -0.466145 | true | [
"metallic"
] | null |
mp-2614 | [
"Al",
"Hf"
] | [
72,
72,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
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0.5,
0
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[
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0,
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[
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[
0,
0,
0.5
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[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] | {
"a": 3.923790693283081,
"b": 3.923790693283081,
"c": 8.835323333740234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HfAl3 | hard_negative | false | null | 0 | 0.013081 | -0.424202 | true | [
"metallic"
] | null |
mp-2618 | [
"Ag",
"Dy"
] | [
66,
66,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
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[
0,
0,
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[
0,
0,
0.669865608215332
],
[
0.5,
0.5,
0.830134391784668
]
] | {
"a": 3.7115938663482666,
"b": 3.7115938663482666,
"c": 9.172204971313477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | DyAg2 | hard_negative | false | null | 0 | 0 | -0.318311 | true | [
"metallic"
] | null |
mp-2630 | [
"C",
"Sr"
] | [
38,
38,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
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[
0.5,
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],
[
0.5,
0.5,
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],
[
0,
0,
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]
] | {
"a": 4.097781658172607,
"b": 4.097781658172607,
"c": 6.813342094421387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SrC2 | general_inorganic | false | null | 1.6917 | 0.003306 | -0.124016 | false | null | null |
mp-2643 | [
"Ti",
"Cu"
] | [
22,
22,
22,
22,
22,
22,
29,
29,
29,
29,
29,
29,
29,
29
] | 14 | 2 | [
[
0.5,
0.5,
0.20718085765838623
],
[
0,
0,
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[
0,
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[
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[
0.5,
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0.5
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[
0.5,
0.5,
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],
[
0... | {
"a": 3.1148929595947266,
"b": 3.1148929595947266,
"c": 19.79360580444336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti3Cu4 | hard_negative | false | null | 0 | 0 | -0.134348 | true | [
"metallic"
] | null |
mp-266 | [
"Zr",
"Pd"
] | [
40,
40,
40,
40,
46,
46
] | 6 | 2 | [
[
0.5,
0.5,
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[
0,
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[
0,
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[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 3.3326871395111084,
"b": 3.3326871395111084,
"c": 10.830297470092773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr2Pd | hard_negative | false | null | 0 | 0 | -0.503217 | true | [
"metallic"
] | null |
mp-269 | [
"C",
"Tm"
] | [
69,
69,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
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[
0.5,
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[
0.5,
0.5,
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],
[
0,
0,
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]
] | {
"a": 3.6010560989379883,
"b": 3.6010560989379883,
"c": 6.114809989929199,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TmC2 | hard_negative | false | null | 0 | 0.089498 | -0.367531 | true | [
"metallic"
] | null |
mp-2697 | [
"O",
"Sr"
] | [
38,
38,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.5,
0.5,
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[
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[
0,
0,
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],
[
0.5,
0.5,
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]
] | {
"a": 3.5442402362823486,
"b": 3.5442402362823486,
"c": 6.684512138366699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SrO2 | general_inorganic | false | null | 2.8495 | 0 | -2.204479 | false | [
"oxide"
] | null |
mp-2705 | [
"V",
"Pt"
] | [
23,
23,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.5,
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[
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[
0.5,
0,
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],
[
0,
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]
] | {
"a": 3.8695266246795654,
"b": 3.8695266246795654,
"c": 7.8941330909729,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | VPt3 | hard_negative | false | null | 0 | 0.011099 | -0.443452 | true | [
"metallic"
] | null |
mp-2706 | [
"F",
"Sn"
] | [
50,
50,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
0.5,
0.5,
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[
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[
0,
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],
[
0.5,
0,
0.5
],
[
0,
0... | {
"a": 4.07831335067749,
"b": 4.07831335067749,
"c": 7.769306182861328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SnF4 | general_inorganic | false | null | 3.115 | 0 | -2.57148 | false | [
"halide"
] | null |
mp-27298 | [
"Ca",
"Bi"
] | [
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
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20,
20,
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20,
20,
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20,
20,
20,
20,
20,
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
83,
83,
83,
83,
83,
83,
83,
83,
83,
... | 84 | 2 | [
[
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],
[
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],
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],
[
0.5,
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... | {
"a": 12.327856063842773,
"b": 12.327856063842773,
"c": 17.774036407470703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca11Bi10 | hard_negative | false | null | 0 | 0 | -0.945615 | true | [
"metallic"
] | null |
mp-2731 | [
"Ti",
"Ga"
] | [
22,
22,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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0.5
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[
0,
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0.25
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[
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[
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[
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],
[
0,
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0.75
],
[
0,
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0.5
]
] | {
"a": 3.7608635425567627,
"b": 3.7608635425567627,
"c": 8.736873626708984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TiGa3 | hard_negative | false | null | 0 | 0 | -0.374128 | true | [
"metallic"
] | null |
mp-27668 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 28 | 2 | [
[
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0
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[
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],
[
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0.5... | {
"a": 8.573739051818848,
"b": 8.573739051818848,
"c": 7.061705112457275,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg2Ga5 | hard_negative | false | null | 0 | 0 | -0.115675 | true | [
"metallic"
] | null |
mp-2768 | [
"As",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
33,
33,
33,
33
] | 12 | 2 | [
[
0,
0,
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],
[
0.5,
0.5,
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],
[
0.5,
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[
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[
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[
0,
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],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]... | {
"a": 5.1070380210876465,
"b": 5.1070380210876465,
"c": 18.057811737060547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2As | hard_negative | false | null | 0 | 0.069474 | -0.832399 | true | [
"metallic"
] | null |
mp-27731 | [
"H",
"Hf"
] | [
72,
72,
1,
1,
1,
1
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
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[
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[
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[
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]
] | {
"a": 3.461411476135254,
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"c": 4.289599418640137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HfH2 | hard_negative | false | null | 0 | 0 | -0.54226 | true | [
"metallic"
] | null |
mp-2775 | [
"Al",
"Sr"
] | [
38,
38,
13,
13,
13,
13,
13,
13,
13,
13
] | 10 | 2 | [
[
0,
0,
0
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[
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0.5
],
[
0.5,
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[
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[
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[
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[
0,
0.5,
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],
[
0.5,
0,
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],
[
0.5,
0.5... | {
"a": 4.444215774536133,
"b": 4.444215774536133,
"c": 11.210077285766602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SrAl4 | hard_negative | false | null | 0 | 0 | -0.258511 | true | [
"metallic"
] | null |
mp-2839 | [
"C",
"Ce"
] | [
58,
58,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
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0.5
],
[
0,
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[
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],
[
0.5,
0.5,
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],
[
0,
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]
] | {
"a": 3.7663142681121826,
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"c": 6.297791957855225,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CeC2 | hard_negative | false | null | 0 | 0.024669 | -0.289389 | true | [
"metallic"
] | null |
mp-28753 | [
"I",
"Nd"
] | [
60,
60,
53,
53,
53,
53
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
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],
[
0,
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[
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],
[
0.5,
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],
[
0,
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]
] | {
"a": 3.8846800327301025,
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"c": 14.572765350341797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NdI2 | hard_negative | false | null | 0 | 0 | -1.557796 | true | [
"halide",
"metallic"
] | null |
mp-28919 | [
"Te",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
52,
52,
52,
52
] | 10 | 2 | [
[
0.5,
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[
0,
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[
0,
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],
[
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],
[
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0.5,
0.09213115274906158
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.8377910256385803
],
[
0.5,
... | {
"a": 3.68365216255188,
"b": 3.68365216255188,
"c": 18.71687126159668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf3Te2 | hard_negative | false | null | 0 | 0 | -0.694748 | true | [
"metallic"
] | null |
mp-29619 | [
"Sr",
"Bi"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
83,
83,
83,
83
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.32226064801216125
],
[
0.5,
0.5,
0.17773935198783875
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.8222606182098389
],
[
0,
0,
0.6777393817901611
... | {
"a": 5.121586322784424,
"b": 5.121586322784424,
"c": 18.154293060302734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr2Bi | hard_negative | false | null | 0 | 0.011492 | -0.915163 | true | [
"metallic"
] | null |
mp-29635 | [
"Ga",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
31,
31,
31,
31,
31,
31,
31,
31
] | 16 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.7014102935791016
],
[
0,
0,
0.29858970642089844
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.20141029357910156
],
[
0.5,
0.5,
0.7985897064... | {
"a": 6.4037861824035645,
"b": 6.4037861824035645,
"c": 8.550789833068848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PuGa | hard_negative | false | null | 0 | 0 | -0.561873 | true | [
"metallic"
] | null |
mp-30009 | [
"F",
"Kr"
] | [
36,
36,
9,
9,
9,
9
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.7050458788871765
],
[
0.5,
0.5,
0.7949541211128235
],
[
0.5,
0.5,
0.20504586398601532
],
[
0,
0,
0.2949541509151459
]
] | {
"a": 4.10270357131958,
"b": 4.10270357131958,
"c": 6.5020952224731445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | KrF2 | general_inorganic | false | null | 2.92 | 0 | -0.009234 | false | [
"halide"
] | null |
mp-30064 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
... | 76 | 2 | [
[
0.7494199872016907,
0.2505800127983093,
0
],
[
0.7505800127983093,
0.7505800127983093,
0.5
],
[
0.7470790147781372,
0,
0
],
[
0.5,
0.247078999876976,
0.5
],
[
0.5,
0.7529209852218628,
0.5
],
[
0.2529209852218628,
0,
0
],... | {
"a": 12.28951644897461,
"b": 12.28951644897461,
"c": 8.492254257202148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | V16O3 | hard_negative | false | null | 0 | 1.396071 | 0.729085 | true | [
"oxide",
"metallic"
] | null |
mp-30305 | [
"Sr",
"Bi"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
83,
83,
83,
83,
83,
83,
83,
83,
83,
... | 84 | 2 | [
[
0.33420971035957336,
0.33420971035957336,
0.5
],
[
0.16579027473926544,
0.8342097401618958,
0
],
[
0.8342097401618958,
0.16579027473926544,
0
],
[
0.16579027473926544,
0.16579027473926544,
0
],
[
0.5,
0.8389087319374084,
0.104112051427364... | {
"a": 12.929791450500488,
"b": 12.929791450500488,
"c": 18.519758224487305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr11Bi10 | hard_negative | false | null | 0 | 0 | -1.009788 | true | [
"metallic"
] | null |
mp-30339 | [
"Ag",
"Er"
] | [
68,
68,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8309139609336853
],
[
0,
0,
0.6690860390663147
],
[
0,
0,
0.3309139311313629
],
[
0.5,
0.5,
0.1690860539674759
]
] | {
"a": 3.6815733909606934,
"b": 3.6815733909606934,
"c": 9.110244750976562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ErAg2 | hard_negative | false | null | 0 | 0 | -0.325917 | true | [
"metallic"
] | null |
mp-30358 | [
"Ag",
"Tb"
] | [
65,
65,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3290960490703583
],
[
0.5,
0.5,
0.17090396583080292
],
[
0.5,
0.5,
0.8290960192680359
],
[
0,
0,
0.6709039807319641
]
] | {
"a": 3.7223358154296875,
"b": 3.7223358154296875,
"c": 9.214227676391602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TbAg2 | hard_negative | false | null | 0 | 0 | -0.313666 | true | [
"metallic"
] | null |
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