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-2091 | [
"B",
"V"
] | [
23,
23,
23,
23,
23,
23,
5,
5,
5,
5
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.32161006331443787,
0.8216100335121155,
0.5
],
[
0.8216100335121155,
0.6783899664878845,
0.5
],
[
0.17838993668556213,
0.32161006331443787,
0.5
],
[
0.6783899664878845,
0.17838993668556213,
0... | {
"a": 5.707503795623779,
"b": 5.707503795623779,
"c": 3.0104477405548096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | V3B2 | hard_negative | false | null | 0 | 0 | -0.776988 | true | [
"metallic"
] | null |
mp-2105 | [
"Si",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
14,
14,
14,
14
] | 10 | 2 | [
[
0.8267706632614136,
0.6732293367385864,
0.5
],
[
0.3267706632614136,
0.8267706632614136,
0.5
],
[
0.17322933673858643,
0.3267706632614136,
0.5
],
[
0.6732293367385864,
0.17322933673858643,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0... | {
"a": 6.989851951599121,
"b": 6.989851951599121,
"c": 3.6632840633392334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Hf3Si2 | hard_negative | false | null | 0 | 0 | -0.844294 | true | [
"metallic"
] | null |
mp-21346 | [
"Si",
"U"
] | [
92,
92,
92,
92,
92,
92,
14,
14,
14,
14
] | 10 | 2 | [
[
0.6843000054359436,
0.8156999945640564,
0.5
],
[
0.8156999945640564,
0.3156999945640564,
0.5
],
[
0.3156999945640564,
0.1843000054359436,
0.5
],
[
0.1843000054359436,
0.6843000054359436,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
... | {
"a": 7.238980770111084,
"b": 7.238980770111084,
"c": 3.904952049255371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | U3Si2 | hard_negative | false | null | 0 | 0.151178 | -0.161567 | true | [
"metallic"
] | null |
mp-22050 | [
"In",
"Hf"
] | [
72,
72,
72,
72,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 14 | 2 | [
[
0.3201807737350464,
0.8201807737350464,
0.5
],
[
0.8201807737350464,
0.6798192262649536,
0.5
],
[
0.1798192262649536,
0.3201807737350464,
0.5
],
[
0.6798192262649536,
0.1798192262649536,
0.5
],
[
0.43805646896362305,
0.2907610237598419,
0... | {
"a": 10.308424949645996,
"b": 10.308424949645996,
"c": 3.057363986968994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Hf2In5 | hard_negative | false | null | 0 | 0 | -0.24625 | true | [
"metallic"
] | null |
mp-22077 | [
"Pd",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
46,
46,
46,
46
] | 10 | 2 | [
[
0.3352036476135254,
0.1647963672876358,
0.5
],
[
0.8352036476135254,
0.3352036476135254,
0.5
],
[
0.6647963523864746,
0.8352036476135254,
0.5
],
[
0.1647963672876358,
0.6647963523864746,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 7.805706024169922,
"b": 7.805706024169922,
"c": 4.021796703338623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Gd3Pd2 | hard_negative | false | null | 0 | 0.045382 | -0.638129 | true | [
"metallic"
] | null |
mp-2378 | [
"Al",
"Th"
] | [
90,
90,
90,
90,
90,
90,
13,
13,
13,
13
] | 10 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.18210715055465698,
0.682107150554657,
0.5
],
[
0.682107150554657,
0.817892849445343,
0.5
],
[
0.317892849445343,
0.18210715055465698,
0.5
],
[
0.817892849445343,
0.317892849445343,
0.5
],
... | {
"a": 8.556346893310547,
"b": 8.556346893310547,
"c": 3.7794291973114014,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Th3Al2 | hard_negative | false | null | 0 | 0.056012 | -0.255776 | true | [
"metallic"
] | null |
mp-2719 | [
"B",
"Dy"
] | [
66,
66,
66,
66,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0.18235421180725098,
0.682354211807251,
0
],
[
0.682354211807251,
0.817645788192749,
0
],
[
0.317645788192749,
0.18235421180725098,
0
],
[
0.817645788192749,
0.317645788192749,
0
],
[
0.32410764694213867,
0.46157321333885193,
0.5
],
[... | {
"a": 7.092731952667236,
"b": 7.092731952667236,
"c": 4.012512683868408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | DyB4 | hard_negative | false | null | 0 | 0 | -0.668548 | true | [
"metallic"
] | null |
mp-2847 | [
"B",
"Er"
] | [
68,
68,
68,
68,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0.18116028606891632,
0.6811602711677551,
0
],
[
0.6811602711677551,
0.8188397288322449,
0
],
[
0.3188397288322449,
0.18116028606891632,
0
],
[
0.8188397288322449,
0.3188397288322449,
0
],
[
0.32361820340156555,
0.4617142081260681,
0.5
]... | {
"a": 7.056710243225098,
"b": 7.056710243225098,
"c": 3.987884759902954,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | ErB4 | hard_negative | false | null | 0 | 0 | -0.653387 | true | [
"metallic"
] | null |
mp-30670 | [
"Ga",
"Th"
] | [
90,
90,
90,
90,
90,
90,
31,
31,
31,
31
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6770473718643188,
0.17704735696315765,
0.5
],
[
0.17704735696315765,
0.32295265793800354,
0.5
],
[
0.8229526281356812,
0.6770473718643188,
0.5
],
[
0.32295265793800354,
0.8229526281356812,
0... | {
"a": 7.977194309234619,
"b": 7.977194309234619,
"c": 4.289982318878174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Th3Ga2 | hard_negative | false | null | 0 | 0.028592 | -0.463974 | true | [
"metallic"
] | null |
mp-30684 | [
"Ga",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
31,
31,
31,
31
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6765412092208862,
0.17654119431972504,
0.5
],
[
0.17654119431972504,
0.32345879077911377,
0.5
],
[
0.8234587907791138,
0.6765412092208862,
0.5
],
[
0.32345879077911377,
0.8234587907791138,
0... | {
"a": 7.333718299865723,
"b": 7.333718299865723,
"c": 3.704198122024536,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Zr3Ga2 | hard_negative | false | null | 0 | 0 | -0.618284 | true | [
"metallic"
] | null |
mp-30720 | [
"Mn",
"Hg"
] | [
25,
25,
25,
25,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 14 | 2 | [
[
0.8194220066070557,
0.31942200660705566,
0.5
],
[
0.6805779933929443,
0.8194220066070557,
0.5
],
[
0.31942200660705566,
0.18057799339294434,
0.5
],
[
0.18057799339294434,
0.6805779933929443,
0.5
],
[
0.2033270001411438,
0.935778021812439,
... | {
"a": 10.00514030456543,
"b": 10.00514030456543,
"c": 3.0169858932495117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Mn2Hg5 | hard_negative | false | null | 0 | 0.236202 | 0.236202 | true | [
"metallic"
] | null |
mp-30721 | [
"Pd",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
46,
46,
46,
46
] | 14 | 2 | [
[
0.936251699924469,
0.20384670794010162,
0
],
[
0.7961533069610596,
0.936251699924469,
0
],
[
0.2961532771587372,
0.563748300075531,
0
],
[
0.7038466930389404,
0.436251699924469,
0
],
[
0.563748300075531,
0.7038466930389404,
0
],
[
... | {
"a": 9.80859661102295,
"b": 9.80859661102295,
"c": 2.9786112308502197,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Hg5Pd2 | hard_negative | false | null | 0 | 0.039678 | -0.055588 | true | [
"metallic"
] | null |
mp-314 | [
"Ge",
"Th"
] | [
90,
90,
90,
90,
90,
90,
32,
32,
32,
32
] | 10 | 2 | [
[
0.8222058415412903,
0.6777941584587097,
0.5
],
[
0.3222058415412903,
0.8222058415412903,
0.5
],
[
0.1777941733598709,
0.3222058415412903,
0.5
],
[
0.6777941584587097,
0.1777941733598709,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
... | {
"a": 7.994680881500244,
"b": 7.994680881500244,
"c": 4.1633405685424805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Th3Ge2 | hard_negative | false | null | 0 | 0 | -0.754729 | true | [
"metallic"
] | null |
mp-542573 | [
"B",
"Th"
] | [
90,
90,
90,
90,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0.8156234622001648,
0.3156234920024872,
0
],
[
0.3156234920024872,
0.184376522898674,
0
],
[
0.6843765377998352,
0.8156234622001648,
0
],
[
0.184376522898674,
0.6843765377998352,
0
],
[
0,
0,
0.20115995407104492
],
[
0.5,
0.5,... | {
"a": 7.256559371948242,
"b": 7.256559371948242,
"c": 4.126745223999023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | ThB4 | hard_negative | false | null | 0 | 0 | -0.650209 | true | [
"metallic"
] | null |
mp-547271 | [
"O",
"Re"
] | [
75,
75,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.7379641532897949,
0.23796416819095612,
0.5
],
[
0.7620358467102051,
0.7379641532897949,
0.5
],
[
0.23796416819095612,
0.2620358169078827,
0.5
],
[
0.2620358169078827,
0.7620358467102051,
... | {
"a": 5.321711540222168,
"b": 5.321711540222168,
"c": 3.7617733478546143,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | ReO3 | hard_negative | false | null | 0 | 0.002952 | -2.131537 | true | [
"oxide",
"metallic"
] | null |
mp-555026 | [
"F",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 40 | 2 | [
[
0.42422088980674744,
0.7079446911811829,
0
],
[
0.7079446911811829,
0.5757790803909302,
0
],
[
0.20794470608234406,
0.9242209196090698,
0
],
[
0.29205527901649475,
0.42422088980674744,
0
],
[
0.7920553088188171,
0.07577910274267197,
0
]... | {
"a": 11.473065376281738,
"b": 11.473065376281738,
"c": 3.589787244796753,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | AlF3 | general_inorganic | false | null | 7.4176 | 0.015193 | -3.850576 | false | [
"halide"
] | null |
mp-558203 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | [
[
0.08136200159788132,
0.7076420187950134,
0.6423490047454834
],
[
0.07199200242757797,
0.5719919800758362,
0.15638600289821625
],
[
0.5719919800758362,
0.9280080199241638,
0.8436139822006226
],
[
0.42800799012184143,
0.07199200242757797,
0.156386002898216... | {
"a": 15.804550170898438,
"b": 15.804550170898438,
"c": 9.959237098693848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | SiO2 | general_inorganic | false | null | 6.0211 | 0.088904 | -3.183928 | false | [
"oxide",
"silicate"
] | null |
mp-568143 | [
"B",
"Tm"
] | [
69,
69,
69,
69,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0.18119387328624725,
0.6811938881874084,
0
],
[
0.8188061118125916,
0.31880611181259155,
0
],
[
0.6811938881874084,
0.8188061118125916,
0
],
[
0.31880611181259155,
0.18119387328624725,
0
],
[
0.08680956065654755,
0.41319045424461365,
0.5
... | {
"a": 7.039594650268555,
"b": 7.039594650268555,
"c": 3.976533889770508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | TmB4 | hard_negative | false | null | 0 | 0 | -0.648248 | true | [
"metallic"
] | null |
mp-568774 | [
"Ca",
"Sn"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
... | 118 | 2 | [
[
0.4174986183643341,
0.2832878828048706,
0.5
],
[
0,
0.5,
0.2795155942440033
],
[
0.5825013518333435,
0.7167121171951294,
0.5
],
[
0.2111005038022995,
0.9435757994651794,
0.09200800210237503
],
[
0.2864954471588135,
0.4132038950920105,
0.6... | {
"a": 12.594667434692383,
"b": 12.594667434692383,
"c": 23.107637405395508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Ca36Sn23 | hard_negative | false | null | 0.0671 | 0.002264 | -0.653515 | false | null | null |
mp-569281 | [
"B",
"Ho"
] | [
67,
67,
67,
67,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0.31815752387046814,
0.18184249103069305,
0
],
[
0.6818425059318542,
0.8181574940681458,
0
],
[
0.18184249103069305,
0.6818425059318542,
0
],
[
0.8181574940681458,
0.31815752387046814,
0
],
[
0.5,
0.5,
0.7972646951675415
],
[
0.08... | {
"a": 7.075289726257324,
"b": 7.075289726257324,
"c": 4.000753879547119,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | HoB4 | hard_negative | false | null | 0 | 0 | -0.660568 | true | [
"metallic"
] | null |
mp-571495 | [
"B",
"Lu"
] | [
71,
71,
71,
71,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0.8192668557167053,
0.31926682591438293,
0
],
[
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[
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[
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0
],
[
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0.5
... | {
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"c": 3.9583842754364014,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | LuB4 | hard_negative | false | null | 0 | 0 | -0.620318 | true | [
"metallic"
] | null |
mp-571608 | [
"Ag",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
47,
47,
47,
47
] | 10 | 2 | [
[
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0.5
],
[
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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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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Yb3Ag2 | hard_negative | false | null | 0 | 0.045435 | -0.249414 | true | [
"metallic"
] | null |
mp-607225 | [
"Mn",
"Ga"
] | [
25,
25,
25,
25,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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[
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[
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Mn2Ga5 | hard_negative | false | null | 0 | 0.032227 | -0.145956 | true | [
"metallic"
] | null |
mp-619 | [
"B",
"U"
] | [
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92,
92,
92,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
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[
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0.... | {
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"alpha": 90,
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"gamma": 90
} | 127 | UB4 | hard_negative | false | null | 0 | 0 | -0.512027 | true | [
"metallic"
] | null |
mp-621667 | [
"Ag",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
47,
47,
47,
47
] | 10 | 2 | [
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[
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[
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0... | {
"a": 8.434664726257324,
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"c": 4.35451078414917,
"alpha": 90,
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"gamma": 90
} | 127 | Eu3Ag2 | hard_negative | false | null | 0 | 0 | -0.265528 | true | [
"metallic"
] | null |
mp-637 | [
"B",
"Y"
] | [
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39,
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39,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 127 | YB4 | hard_negative | false | null | 0 | 0 | -0.659482 | true | [
"metallic"
] | null |
mp-637377 | [
"Ti",
"In"
] | [
22,
22,
22,
22,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 14 | 2 | [
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],
[
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... | {
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"c": 3.138174057006836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Ti2In5 | hard_negative | false | null | 0 | 0.120568 | 0.040961 | true | [
"metallic"
] | null |
mp-669913 | [
"Sr",
"Pb"
] | [
38,
38,
38,
38,
82,
82,
82,
82,
82,
82
] | 10 | 2 | [
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[
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... | {
"a": 8.349503517150879,
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"c": 5.001415252685547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Sr2Pb3 | hard_negative | false | null | 0 | 0.007647 | -0.58267 | true | [
"metallic"
] | null |
mp-7283 | [
"B",
"La"
] | [
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
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[
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0.5
... | {
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"c": 4.187577724456787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | LaB4 | hard_negative | false | null | 0 | 0 | -0.627481 | true | [
"metallic"
] | null |
mp-753295 | [
"F",
"Mn"
] | [
25,
25,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
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[
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[
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[
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0... | {
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"c": 3.8287174701690674,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | MnF3 | hard_negative | false | null | 0 | 0.026807 | -2.738024 | true | [
"halide",
"metallic"
] | null |
mp-759525 | [
"F",
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 40 | 2 | [
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[
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[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 127 | MnF3 | hard_negative | false | null | 0 | 0.027228 | -2.737603 | true | [
"halide",
"metallic"
] | null |
mp-759790 | [
"Ag",
"Hg"
] | [
47,
47,
47,
47,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 14 | 2 | [
[
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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": 3.090419054031372,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Ag2Hg5 | hard_negative | false | null | 0 | 0.079788 | 0.079788 | true | [
"metallic"
] | null |
mp-7924 | [
"Li",
"Sn"
] | [
3,
3,
3,
3,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 14 | 2 | [
[
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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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"b": 10.292418479919434,
"c": 3.107175827026367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Li2Sn5 | hard_negative | true | 4 | 0 | 0.004647 | -0.181563 | true | [
"li",
"metallic"
] | null |
mp-8546 | [
"B",
"Sm"
] | [
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62,
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62,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
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[
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[
... | {
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"c": 4.0786004066467285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | SmB4 | hard_negative | false | null | 0 | 0 | -0.655512 | true | [
"metallic"
] | null |
mp-976273 | [
"Ge",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
32,
32,
32,
32
] | 10 | 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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... | {
"a": 7.100405693054199,
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"c": 3.7011189460754395,
"alpha": 90,
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"gamma": 90
} | 127 | Hf3Ge2 | hard_negative | false | null | 0 | 0 | -0.765854 | true | [
"metallic"
] | null |
mp-1104734 | [
"Br",
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] | [
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52,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 14 | 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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[
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]... | {
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"c": 11.080599784851074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 128 | TeBr6 | hard_negative | false | null | 0 | 0.029104 | -0.551378 | true | [
"halide",
"metallic"
] | null |
mp-1179450 | [
"O",
"Sn"
] | [
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50,
50,
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50,
50,
50,
50,
50,
50,
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50,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8
] | 28 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 128 | Sn3O4 | hard_negative | false | null | 0 | 0.357552 | -1.478636 | true | [
"oxide",
"metallic"
] | null |
mp-1200613 | [
"C",
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6,
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6... | 70 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 128 | Y3C4 | hard_negative | false | null | 0 | 0 | -0.29602 | true | [
"metallic"
] | null |
mp-1202754 | [
"C",
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] | [
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6... | 70 | 2 | [
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[
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[
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[
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0.5
... | {
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"alpha": 90,
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} | 128 | Ho3C4 | hard_negative | false | null | 0 | 0 | -0.324851 | true | [
"metallic"
] | null |
mp-1203650 | [
"C",
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6... | 68 | 2 | [
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[
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0... | {
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"alpha": 90,
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} | 128 | Lu15C19 | hard_negative | false | null | 0 | 0.009565 | -0.368248 | true | [
"metallic"
] | null |
mp-1203719 | [
"C",
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6... | 70 | 2 | [
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} | 128 | Er3C4 | hard_negative | false | null | 0 | 0 | -0.346395 | true | [
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mp-1203767 | [
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} | 128 | Lu3C4 | hard_negative | false | null | 0 | 0 | -0.378183 | true | [
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mp-1204458 | [
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} | 128 | Tm15C19 | hard_negative | false | null | 0 | 0.009526 | -0.533092 | true | [
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mp-1205180 | [
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} | 128 | Tm3C4 | hard_negative | false | null | 0 | 0 | -0.544652 | true | [
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mp-1213387 | [
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} | 128 | Dy3C4 | hard_negative | false | null | 0 | 0 | -0.497408 | true | [
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mp-15957 | [
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} | 128 | Sc15C19 | hard_negative | false | null | 0 | 0.001739 | -0.547403 | true | [
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mp-22827 | [
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} | 128 | Er15C19 | hard_negative | false | null | 0 | 0.004803 | -0.340124 | true | [
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mp-28733 | [
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} | 128 | Sc3C4 | hard_negative | false | null | 0 | 0 | -0.541908 | true | [
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mp-1007755 | [
"Hf",
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} | 129 | HfAu | hard_negative | false | null | 0 | 0 | -0.605779 | true | [
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] | null |
mp-1007758 | [
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} | 129 | HfCd | hard_negative | false | null | 0 | 0 | -0.095909 | true | [
"metallic"
] | null |
mp-1017540 | [
"Zr",
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48
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} | 129 | ZrCd | hard_negative | false | null | 0 | 0 | -0.140708 | true | [
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] | null |
mp-1017985 | [
"Ti",
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47
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} | 129 | TiAg | hard_negative | false | null | 0 | 0 | -0.05453 | true | [
"metallic"
] | null |
mp-1018049 | [
"N",
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} | 129 | LaN | general_inorganic | false | null | 1.7189 | 0.116689 | -1.458701 | false | null | null |
mp-1018075 | [
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34
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} | 129 | FeSe | hard_negative | false | null | 0 | 0.524185 | 0.016267 | true | [
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] | null |
mp-1018663 | [
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} | 129 | CeS2 | hard_negative | false | null | 0 | 0.103533 | -1.945908 | true | [
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] | null |
mp-1018665 | [
"Se",
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34,
34,
34
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] | {
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"alpha": 90,
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} | 129 | CeSe2 | hard_negative | false | null | 0 | 0.02285 | -1.916278 | true | [
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] | null |
mp-1018675 | [
"S",
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16
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"alpha": 90,
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} | 129 | DyS2 | hard_negative | false | null | 0 | 0.074567 | -1.908544 | true | [
"sulfide",
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] | null |
mp-1018679 | [
"Te",
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66,
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52
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} | 129 | DyTe2 | hard_negative | false | null | 0 | 0.06719 | -1.33375 | true | [
"metallic"
] | null |
mp-1018683 | [
"Se",
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] | [
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34
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} | 129 | DySe2 | hard_negative | false | null | 0 | 0.03211 | -1.790738 | true | [
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] | null |
mp-1018687 | [
"S",
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] | [
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68,
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16
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} | 129 | ErS2 | hard_negative | false | null | 0 | 0.093375 | -1.87845 | true | [
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] | null |
mp-1018692 | [
"Te",
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52
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} | 129 | ErTe2 | hard_negative | false | null | 0 | 0.067977 | -1.30275 | true | [
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] | null |
mp-1018700 | [
"O",
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[
0.5,
0.5,
0
],
[
0,
0.5,
0.6333799958229065
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[
0.5,
0,
0.3666200041770935
]
] | {
"a": 3.5349700450897217,
"b": 3.5349700450897217,
"c": 6.2238287925720215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | EuO2 | hard_negative | false | null | 0 | 0.378739 | -2.492238 | true | [
"oxide",
"metallic"
] | null |
mp-1018706 | [
"S",
"Gd"
] | [
64,
64,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.5,
0.7258190512657166
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[
0.5,
0,
0.27418097853660583
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[
0,
0,
0
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[
0.5,
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0
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[
0,
0.5,
0.3670709729194641
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[
0.5,
0,
0.6329290270805359
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] | {
"a": 3.892313241958618,
"b": 3.892313241958618,
"c": 8.026290893554688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | GdS2 | hard_negative | false | null | 0 | 0.085157 | -1.882246 | true | [
"sulfide",
"metallic"
] | null |
mp-1018707 | [
"Se",
"Gd"
] | [
64,
64,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7260538935661316
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[
0.5,
0,
0.273946076631546
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[
0,
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0
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[
0.5,
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0
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[
0,
0.5,
0.3686291575431824
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[
0.5,
0,
0.6313708424568176
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] | {
"a": 4.090721607208252,
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"c": 8.39537525177002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | GdSe2 | hard_negative | false | null | 0 | 0 | -1.789612 | true | [
"metallic"
] | null |
mp-1018717 | [
"Sb",
"Hf"
] | [
72,
72,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0.5,
0.7346839904785156
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[
0.5,
0,
0.265315979719162
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[
0,
0.5,
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[
0.5,
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[
0,
0,
0
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[
0.5,
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0
]
] | {
"a": 4.1232829093933105,
"b": 4.1232829093933105,
"c": 8.533668518066406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | HfSb2 | hard_negative | false | null | 0 | 0.073548 | -0.385109 | true | [
"metallic"
] | null |
mp-1018727 | [
"S",
"Ho"
] | [
67,
67,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.5,
0.7267125844955444
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[
0.5,
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[
0,
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[
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[
0,
0.5,
0.36837610602378845
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[
0.5,
0,
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] | {
"a": 3.837082862854004,
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"c": 7.901930332183838,
"alpha": 90,
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"gamma": 90
} | 129 | HoS2 | hard_negative | false | null | 0 | 0.087686 | -1.892656 | true | [
"sulfide",
"metallic"
] | null |
mp-1018728 | [
"Se",
"Ho"
] | [
67,
67,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7268080115318298
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[
0.5,
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0.27319198846817017
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[
0,
0.5,
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[
0.5,
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[
0,
0,
0
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[
0.5,
0.5,
0
]
] | {
"a": 4.047138214111328,
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"c": 8.258918762207031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | HoSe2 | hard_negative | false | null | 0 | 0.053177 | -1.767598 | true | [
"metallic"
] | null |
mp-1018732 | [
"Te",
"Ho"
] | [
67,
67,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.7291234135627747
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[
0.5,
0,
0.27087658643722534
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[
0,
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[
0.5,
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0.6278426051139832
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[
0,
0,
0
],
[
0.5,
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0
]
] | {
"a": 4.429158687591553,
"b": 4.429158687591553,
"c": 8.83489990234375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | HoTe2 | hard_negative | false | null | 0 | 0.085651 | -1.30239 | true | [
"metallic"
] | null |
mp-1018751 | [
"S",
"La"
] | [
57,
57,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.5,
0.7242329716682434
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[
0.5,
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[
0,
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[
0.5,
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[
0,
0,
0
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[
0.5,
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0
]
] | {
"a": 4.046342849731445,
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"c": 8.317678451538086,
"alpha": 90,
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"gamma": 90
} | 129 | LaS2 | hard_negative | false | null | 0 | 0.096574 | -2.045571 | true | [
"sulfide",
"metallic"
] | null |
mp-1018792 | [
"S",
"Lu"
] | [
71,
71,
16,
16,
16,
16
] | 6 | 2 | [
[
0.5,
0,
0.7267494797706604
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[
0,
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[
0.5,
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[
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[
0.5,
0.5,
0
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[
0,
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0
]
] | {
"a": 3.78378963470459,
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"c": 7.7661824226379395,
"alpha": 90,
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"gamma": 90
} | 129 | LuS2 | hard_negative | false | null | 0 | 0.133687 | -1.828016 | true | [
"sulfide",
"metallic"
] | null |
mp-1018793 | [
"Se",
"Lu"
] | [
71,
71,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7271186709403992
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[
0.5,
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[
0,
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[
0,
0,
0
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[
0.5,
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0
]
] | {
"a": 4.0056047439575195,
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"c": 8.123903274536133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | LuSe2 | hard_negative | false | null | 0 | 0.117909 | -1.672507 | true | [
"metallic"
] | null |
mp-1018817 | [
"Se",
"Nd"
] | [
60,
60,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7261949181556702
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[
0.5,
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[
0,
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[
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0
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[
0,
0.5,
0.36785581707954407
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[
0.5,
0,
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] | {
"a": 4.156667232513428,
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"c": 8.59263801574707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | NdSe2 | hard_negative | false | null | 0 | 0.029739 | -1.858214 | true | [
"metallic"
] | null |
mp-1018829 | [
"Te",
"Np"
] | [
93,
93,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.7285823822021484
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[
0.5,
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[
0,
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0.5,
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[
0,
0,
0
],
[
0.5,
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0
]
] | {
"a": 4.487940311431885,
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"c": 9.057522773742676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | NpTe2 | hard_negative | false | null | 0 | 0 | -0.940632 | true | [
"metallic"
] | null |
mp-1018880 | [
"Sb",
"Pa"
] | [
91,
91,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0.5,
0.7253074645996094
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[
0.5,
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[
0,
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[
0.5,
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[
0,
0,
0
],
[
0.5,
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0
]
] | {
"a": 4.3327131271362305,
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"c": 8.765059471130371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | PaSb2 | hard_negative | false | null | 0 | 0 | -0.625476 | true | [
"metallic"
] | null |
mp-1018940 | [
"Se",
"Pr"
] | [
59,
59,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7261736989021301
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[
0.5,
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0.27382633090019226
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[
0,
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[
0.5,
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[
0,
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0
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[
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0
]
] | {
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"c": 8.662089347839355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | PrSe2 | hard_negative | false | null | 0 | 0.032462 | -1.858168 | true | [
"metallic"
] | null |
mp-1018954 | [
"Se",
"Pu"
] | [
94,
94,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7253225445747375
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[
0.5,
0,
0.27467742562294006
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[
0,
0.5,
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[
0.5,
0,
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[
0,
0,
0
],
[
0.5,
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0
]
] | {
"a": 4.128396034240723,
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"c": 8.381341934204102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | PuSe2 | hard_negative | false | null | 0 | 0.011849 | -1.679461 | true | [
"metallic"
] | null |
mp-1019091 | [
"Se",
"La"
] | [
57,
57,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7247106432914734
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[
0.5,
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0.2752893567085266
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[
0,
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0.5,
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[
0,
0,
0
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[
0.5,
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0
]
] | {
"a": 4.225015640258789,
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"c": 8.694872856140137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | LaSe2 | hard_negative | false | null | 0 | 0.039659 | -1.985491 | true | [
"metallic"
] | null |
mp-1019093 | [
"P",
"Pa"
] | [
91,
91,
15,
15,
15,
15
] | 6 | 2 | [
[
0,
0.5,
0.724066436290741
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[
0.5,
0,
0.2759335935115814
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[
0,
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[
0.5,
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[
0,
0,
0
],
[
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0
]
] | {
"a": 3.871351957321167,
"b": 3.871351957321167,
"c": 7.823020935058594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | PaP2 | hard_negative | false | null | 0 | 0 | -1.144112 | true | [
"metallic"
] | null |
mp-1019107 | [
"Te",
"Pu"
] | [
94,
94,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.7250179052352905
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[
0.5,
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[
0,
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[
0.5,
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[
0,
0,
0
],
[
0.5,
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0
]
] | {
"a": 4.474442958831787,
"b": 4.474442958831787,
"c": 9.048996925354004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | PuTe2 | hard_negative | false | null | 0 | 0 | -1.059088 | true | [
"metallic"
] | null |
mp-1019253 | [
"Se",
"Sm"
] | [
62,
62,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7262265086174011
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[
0.5,
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[
0,
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[
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0
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[
0,
0.5,
0.3684282898902893
],
[
0.5,
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]
] | {
"a": 4.116891860961914,
"b": 4.116891860961914,
"c": 8.48466682434082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | SmSe2 | hard_negative | false | null | 0 | 0.029102 | -1.840946 | true | [
"metallic"
] | null |
mp-1019266 | [
"Te",
"Sm"
] | [
62,
62,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.7284902930259705
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[
0.5,
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[
0,
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[
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[
0,
0.5,
0.370927631855011
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[
0.5,
0,
0.629072368144989
]
] | {
"a": 4.477747917175293,
"b": 4.477747917175293,
"c": 9.068374633789062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | SmTe2 | hard_negative | false | null | 0 | 0.010563 | -1.430882 | true | [
"metallic"
] | null |
mp-1019324 | [
"Te",
"Tb"
] | [
65,
65,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.7290523648262024
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[
0.5,
0,
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[
0,
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[
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0
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[
0,
0.5,
0.37171244621276855
],
[
0.5,
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]
] | {
"a": 4.447309494018555,
"b": 4.447309494018555,
"c": 8.920639991760254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TbTe2 | hard_negative | false | null | 0 | 0.053773 | -1.3638 | true | [
"metallic"
] | null |
mp-1023130 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0.5,
0.7633900046348572
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[
0.5,
0,
0.23660999536514282
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[
0,
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0
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[
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[
0.5,
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[
0,
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[
0.5,
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0
],
[
0.5,
0.5,
0.5
... | {
"a": 4.048405170440674,
"b": 4.048405170440674,
"c": 9.386469841003418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Cu4O3 | hard_negative | false | null | 0 | 0.108548 | -0.706408 | true | [
"oxide",
"metallic"
] | null |
mp-1025077 | [
"Se",
"Tb"
] | [
65,
65,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.273147851228714
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[
0.5,
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[
0.5,
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0,
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[
0.5,
0.5,
0
],
[
0,
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0
]
] | {
"a": 4.072561264038086,
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"c": 8.322694778442383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TbSe2 | hard_negative | false | null | 0 | 0.000667 | -1.882308 | true | [
"metallic"
] | null |
mp-1064119 | [
"N",
"K"
] | [
19,
19,
7,
7
] | 4 | 2 | [
[
0,
0.5,
0.2473440021276474
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[
0.5,
0,
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],
[
0,
0.5,
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],
[
0.5,
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]
] | {
"a": 4.109060764312744,
"b": 4.109060764312744,
"c": 5.785098075866699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | KN | hard_negative | false | null | 0 | 1.283117 | 1.135709 | true | [
"metallic"
] | null |
mp-1067475 | [
"Ti",
"Ni"
] | [
22,
22,
28,
28
] | 4 | 2 | [
[
0.5,
0,
0.480800986289978
],
[
0,
0.5,
0.519199013710022
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[
0.5,
0.5,
0
],
[
0,
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0
]
] | {
"a": 3.821945905685425,
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"c": 3.6362500190734863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TiNi | hard_negative | false | null | 0 | 0.071746 | -0.324109 | true | [
"metallic"
] | null |
mp-1071777 | [
"Al",
"Sr"
] | [
38,
38,
13,
13,
13,
13
] | 6 | 2 | [
[
0.5,
0,
0.3255174160003662
],
[
0,
0.5,
0.6744825839996338
],
[
0,
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[
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0
],
[
0,
0.5,
0.20209306478500366
],
[
0.5,
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]
] | {
"a": 4.465482711791992,
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"c": 7.901322364807129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | SrAl2 | hard_negative | false | null | 0 | 0.014347 | -0.270729 | true | [
"metallic"
] | null |
mp-1071948 | [
"S",
"Tm"
] | [
69,
69,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.5,
0.7266642451286316
],
[
0.5,
0,
0.2733357846736908
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.36890313029289246
],
[
0.5,
0,
0.6310968995094299
]
] | {
"a": 3.8073103427886963,
"b": 3.8073103427886963,
"c": 7.831111907958984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TmS2 | hard_negative | false | null | 0 | 0.114011 | -1.870203 | true | [
"sulfide",
"metallic"
] | null |
mp-1072274 | [
"C",
"K"
] | [
19,
19,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0.5,
0.24579699337482452
],
[
0.5,
0,
0.7542030215263367
],
[
0,
0.5,
0.6614750027656555
],
[
0.5,
0,
0.3385249972343445
],
[
0,
0.5,
0.8313320279121399
],
[
0.5,
0,
0.1686680018901825
]
] | {
"a": 4.382068157196045,
"b": 4.382068157196045,
"c": 7.450715065002441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | KC2 | hard_negative | false | null | 0 | 1.308009 | 1.273336 | true | [
"metallic"
] | null |
mp-1072474 | [
"Se",
"Tm"
] | [
69,
69,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7269344329833984
],
[
0.5,
0,
0.27306556701660156
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3705698847770691
],
[
0.5,
0,
0.6294301152229309
]
] | {
"a": 4.024378299713135,
"b": 4.024378299713135,
"c": 8.192776679992676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TmSe2 | hard_negative | false | null | 0 | 0.083712 | -1.727126 | true | [
"metallic"
] | null |
mp-1072729 | [
"Te",
"Tm"
] | [
69,
69,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.7291520237922668
],
[
0.5,
0,
0.27084800601005554
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.37207600474357605
],
[
0.5,
0,
0.6279240250587463
]
] | {
"a": 4.425907135009766,
"b": 4.425907135009766,
"c": 8.783493995666504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TmTe2 | hard_negative | false | null | 0 | 0.077875 | -1.284177 | true | [
"metallic"
] | null |
mp-1074652 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.35790398716926575
],
[
0,
0,
0
],
[
0,
0.5,
0.6420959830284119
],
[
0.5,
0,
0.7458540201187134
],
[
0,
0.5,
0.254146009683609
]
] | {
"a": 4.193236827850342,
"b": 4.193236827850342,
"c": 6.872002124786377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Mg2Si | hard_negative | false | null | 0 | 0.088083 | -0.020516 | true | [
"metallic"
] | null |
mp-1076964 | [
"Te",
"Gd"
] | [
64,
64,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.7277659177780151
],
[
0.5,
0,
0.27223411202430725
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3707161545753479
],
[
0.5,
0,
0.6292838454246521
]
] | {
"a": 4.461461067199707,
"b": 4.461461067199707,
"c": 8.974350929260254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | GdTe2 | hard_negative | false | null | 0 | 0 | -1.364811 | true | [
"metallic"
] | null |
mp-1076966 | [
"S",
"Yb"
] | [
70,
70,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.5,
0.7268853187561035
],
[
0.5,
0,
0.27311471104621887
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3690524995326996
],
[
0.5,
0,
0.6309475302696228
]
] | {
"a": 3.7955830097198486,
"b": 3.7955830097198486,
"c": 7.804141044616699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | YbS2 | hard_negative | false | null | 0 | 0.088347 | -1.85473 | true | [
"sulfide",
"metallic"
] | null |
mp-1077033 | [
"Se",
"Yb"
] | [
70,
70,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0.5,
0.7269080877304077
],
[
0.5,
0,
0.2730919420719147
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3703208565711975
],
[
0.5,
0,
0.6296791434288025
]
] | {
"a": 4.015798091888428,
"b": 4.015798091888428,
"c": 8.155562400817871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | YbSe2 | hard_negative | false | null | 0 | 0.102518 | -1.704781 | true | [
"metallic"
] | null |
mp-1077365 | [
"Y",
"Te"
] | [
39,
39,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.7284373044967651
],
[
0.5,
0,
0.27156269550323486
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.37198296189308167
],
[
0.5,
0,
0.6280170679092407
]
] | {
"a": 4.4473185539245605,
"b": 4.4473185539245605,
"c": 8.915846824645996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | YTe2 | hard_negative | false | null | 0 | 0.050741 | -1.42708 | true | [
"metallic"
] | null |
mp-1077369 | [
"C",
"Rb"
] | [
37,
37,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0.5,
0.26151299476623535
],
[
0.5,
0,
0.7384870052337646
],
[
0,
0.5,
0.6519910097122192
],
[
0.5,
0,
0.34800899028778076
],
[
0,
0.5,
0.8133080005645752
],
[
0.5,
0,
0.1866919994354248
]
] | {
"a": 4.615184783935547,
"b": 4.615184783935547,
"c": 7.830635070800781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | RbC2 | hard_negative | false | null | 0.037 | 1.327728 | 1.303515 | false | null | null |
mp-1077482 | [
"H",
"Ti"
] | [
22,
22,
1,
1,
1,
1
] | 6 | 2 | [
[
0.5,
0,
0.2642587721347809
],
[
0,
0.5,
0.7357412576675415
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.34793704748153687
],
[
0.5,
0,
0.6520629525184631
]
] | {
"a": 2.912419557571411,
"b": 2.912419557571411,
"c": 4.862875461578369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TiH2 | hard_negative | false | null | 0 | 0.085937 | -0.447921 | true | [
"metallic"
] | null |
mp-1078595 | [
"H",
"W"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
74,
74
] | 10 | 2 | [
[
0,
0.5,
0.8730465769767761
],
[
0.5,
0,
0.12695343792438507
],
[
0,
0.5,
0.382108211517334
],
[
0.5,
0,
0.617891788482666
],
[
0,
0,
0.7149311304092407
],
[
0.5,
0.5,
0.2850688695907593
],
[
0,
0,
0.2850688... | {
"a": 3.073025703430176,
"b": 3.073025703430176,
"c": 7.005356311798096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | H4W | hard_negative | false | null | 0.0312 | 0.149702 | 0.149702 | false | null | null |
mp-11106 | [
"As",
"Pa"
] | [
91,
91,
33,
33,
33,
33
] | 6 | 2 | [
[
0,
0.5,
0.2770479917526245
],
[
0.5,
0,
0.7229520082473755
],
[
0,
0.5,
0.6391556859016418
],
[
0.5,
0,
0.36084431409835815
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.017168998718262,
"b": 4.017168998718262,
"c": 8.128999710083008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | PaAs2 | hard_negative | false | null | 0 | 0 | -1.065081 | true | [
"metallic"
] | null |
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