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-569626 | [
"Mg",
"Cl"
] | [
12,
12,
12,
12,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.9622189998626709,
0.01753699965775013,
0.25
],
[
0.4622189998626709,
0.482463002204895,
0.75
],
[
0.4622189998626709,
0.517536997795105,
0.25
],
[
0.9622189998626709,
0.982463002204895,
0.75
],
[
0.45662200450897217,
0.18629899621009827,
... | {
"a": 4.247491836547852,
"b": 7.835753917694092,
"c": 9.5542631149292,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | MgCl2 | general_inorganic | false | null | 3.5857 | 0.199131 | -2.056319 | false | [
"halide"
] | null |
mp-1094038 | [
"S",
"Ta"
] | [
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | [
[
0.9974499940872192,
0,
0
],
[
0.49744999408721924,
0,
0.5
],
[
0.49744999408721924,
0.5,
0
],
[
0.9974499940872192,
0.5,
0.5
],
[
0.6186779737472534,
0,
0
],
[
0.1186780035495758,
0,
0.5
],
[
0.319986492395401,
... | {
"a": 6.58571195602417,
"b": 7.4746198654174805,
"c": 5.342367172241211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 41 | TaS3 | hard_negative | false | null | 0 | 0.834352 | -0.339302 | true | [
"sulfide",
"metallic"
] | null |
mp-1180281 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 52 | 2 | [
[
0.5,
0.493149995803833,
0.5
],
[
0.5,
0.993149995803833,
0
],
[
0.54168701171875,
0.754725992679596,
0.255048006772995
],
[
0.45831298828125,
0.754725992679596,
0.7449520230293274
],
[
0.54168701171875,
0.25472599267959595,
0.244951993227... | {
"a": 8.177324295043945,
"b": 13.478156089782715,
"c": 7.352732181549072,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 41 | Mo3O10 | hard_negative | false | null | 0 | 0.186244 | -1.590349 | true | [
"oxide",
"metallic"
] | null |
mp-1182115 | [
"O",
"Br"
] | [
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0,
0.46224498748779297,
0.5
],
[
0.5,
0.46224498748779297,
0
],
[
0.5,
0.962244987487793,
0.5
],
[
0,
0.962244987487793,
0
],
[
0.5,
0.44136500358581543,
0.5
],
[
0,
0.44136500358581543,
0
],
[
0.5800970196723938,
... | {
"a": 5.623837947845459,
"b": 11.285415649414062,
"c": 3.8729629516601562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 41 | BrO3 | hard_negative | false | null | 0 | 0.351677 | 0.227493 | true | [
"oxide",
"halide",
"metallic"
] | null |
mp-1184928 | [
"F",
"I"
] | [
53,
53,
53,
53,
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
] | 32 | 2 | [
[
0.6332367062568665,
0,
0
],
[
0.13323670625686646,
0,
0.5
],
[
0.13323670625686646,
0.5,
0
],
[
0.6332367062568665,
0.5,
0.5
],
[
0.7249144315719604,
0.17562586069107056,
0.8912307620048523
],
[
0.882207989692688,
0.9175220727... | {
"a": 6.026872634887695,
"b": 8.566235542297363,
"c": 8.90707778930664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 41 | IF7 | general_inorganic | false | null | 1.8027 | 0.006252 | -1.685874 | false | [
"halide"
] | null |
mp-27726 | [
"O",
"S"
] | [
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.9961303472518921,
0.5
],
[
0.5,
0.4961303770542145,
0
],
[
0,
0.4961303770542145,
0.5
],
[
0,
0.9961303472518921,
0
],
[
0.653632402420044,
0.1199348121881485,
0.3579850494861603
],
[
0.34636759757995605,
0.119934812188... | {
"a": 5.7979631423950195,
"b": 6.101377010345459,
"c": 5.903491973876953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 41 | SO2 | general_inorganic | false | null | 2.8368 | 0 | -1.52188 | false | [
"oxide",
"sulfide"
] | null |
mp-28099 | [
"S",
"Br"
] | [
16,
16,
16,
16,
16,
16,
16,
16,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.7017682790756226,
0.8950190544128418,
0.04516838118433952
],
[
0.7017682790756226,
0.1049809455871582,
0.954831600189209
],
[
0.20176829397678375,
0.8950190544128418,
0.45483162999153137
],
[
0.20176829397678375,
0.1049809455871582,
0.545168399810791
... | {
"a": 5.265045642852783,
"b": 6.900211334228516,
"c": 13.935794830322266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 41 | SBr | general_inorganic | false | null | 2.2489 | 0 | -0.311568 | false | [
"sulfide",
"halide"
] | null |
mp-570589 | [
"Se",
"Br"
] | [
34,
34,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.1879366636276245,
0.8754048943519592,
0.4499554932117462
],
[
0.6879366636276245,
0.12459508329629898,
0.9499555230140686
],
[
0.6879366636276245,
0.8754048943519592,
0.05004449933767319
],
[
0.1879366636276245,
0.12459508329629898,
0.5500444769859314
... | {
"a": 5.2521748542785645,
"b": 6.787971019744873,
"c": 14.770895957946777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 41 | SeBr | general_inorganic | false | null | 1.5238 | 0.064918 | -0.353931 | false | [
"halide"
] | null |
mp-685150 | [
"F",
"Pb"
] | [
82,
82,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.5,
0.4774790108203888,
0.5
],
[
0.5,
0.9774789810180664,
0
],
[
0,
0.9774789810180664,
0.5
],
[
0,
0.4774790108203888,
0
],
[
0.7574710249900818,
0.21613700687885284,
0.7647730112075806
],
[
0.2425290048122406,
0.21613700687... | {
"a": 6.0040998458862305,
"b": 6.0225701332092285,
"c": 6.0240559577941895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 41 | PbF2 | general_inorganic | false | null | 4.3707 | 0.002959 | -2.541052 | false | [
"halide"
] | null |
mp-1062643 | [
"O",
"Co"
] | [
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.4878849983215332,
0
],
[
0.5,
0.9878849983215332,
0.5
],
[
0,
0.9878849983215332,
0
],
[
0,
0.4878849983215332,
0.5
],
[
0.5,
0.1822575032711029,
0.06211249902844429
],
[
0,
0.1822575032711029,
0.4378874897956848
... | {
"a": 2.7771739959716797,
"b": 4.733925819396973,
"c": 18.119178771972656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 42 | CoO2 | hard_negative | false | null | 0 | 0.520669 | -0.551763 | true | [
"oxide",
"metallic"
] | null |
mp-1215735 | [
"Fe",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 104 | 2 | [
[
0.5007985234260559,
0.6786090135574341,
0.17647649347782135
],
[
0.000798500026576221,
0.6786090135574341,
0.32352349162101746
],
[
0.3530850112438202,
0,
0
],
[
0.000798500026576221,
0.3213909864425659,
0.32352349162101746
],
[
0.500798523426055... | {
"a": 9.021203994750977,
"b": 12.715703964233398,
"c": 12.734829902648926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 42 | Zn10Fe3 | hard_negative | false | null | 0 | 0.006005 | -0.033192 | true | [
"metallic"
] | null |
mp-1216501 | [
"V",
"Ga"
] | [
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,
31,
31,
31,
31,
31,
... | 104 | 2 | [
[
0.6731454730033875,
0,
0.32560649514198303
],
[
0.17314550280570984,
0,
0.17439350485801697
],
[
0.8286525011062622,
0.16571049392223358,
0
],
[
0.8286525011062622,
0.8342894911766052,
0
],
[
0.6500359773635864,
0,
0
],
[
0.999377... | {
"a": 9.139444351196289,
"b": 12.870223999023438,
"c": 12.963343620300293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 42 | V6Ga7 | hard_negative | false | null | 0 | 0.067715 | -0.193917 | true | [
"metallic"
] | null |
mp-1220009 | [
"Sc",
"Ga"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
... | 160 | 2 | [
[
0.5,
0,
0.8332269787788391
],
[
0,
0,
0.6607879996299744
],
[
0,
0.672918975353241,
0.5007699728012085
],
[
0,
0.32708099484443665,
0.5007699728012085
],
[
0.17804400622844696,
0,
0.9969239830970764
],
[
0.8219559788703918,
0,... | {
"a": 14.051172256469727,
"b": 15.140932083129883,
"c": 15.198588371276855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 42 | Sc11Ga9 | hard_negative | false | null | 0 | 0.003197 | -0.654096 | true | [
"metallic"
] | null |
mp-1222549 | [
"Li",
"Ag"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 104 | 2 | [
[
0.8810744881629944,
0,
0.1099724993109703
],
[
0.3810744881629944,
0,
0.3900274932384491
],
[
0.6107375025749207,
0.38074150681495667,
0
],
[
0.6107375025749207,
0.6192585229873657,
0
],
[
0.9704700112342834,
0,
0.3171530067920685
],
... | {
"a": 9.6522855758667,
"b": 13.5901460647583,
"c": 13.7321195602417,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 42 | Li9Ag4 | hard_negative | true | 72 | 0 | 0.009478 | -0.131179 | true | [
"li",
"metallic"
] | null |
mp-1225030 | [
"Ni",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 104 | 2 | [
[
0.6629325151443481,
0.8164405226707458,
0.16008499264717102
],
[
0.4750424921512604,
0.16910450160503387,
0
],
[
0.6629325151443481,
0.31644049286842346,
0.339915007352829
],
[
0.8394209742546082,
0.1596820056438446,
0.3180850148200989
],
[
0.523... | {
"a": 8.566349983215332,
"b": 13.940963745117188,
"c": 14.030799865722656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 42 | Ga21Ni5 | hard_negative | false | null | 0 | 0.195484 | -0.008259 | true | [
"metallic"
] | null |
mp-1227457 | [
"C",
"Cl"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 2 | [
[
0.5263975262641907,
0,
0.4396114945411682
],
[
0.026397500187158585,
0,
0.06038850173354149
],
[
0.026397500187158585,
0,
0.9396114945411682
],
[
0.5263975262641907,
0,
0.5603885054588318
],
[
0.026397500187158585,
0.5,
0.4396114945411682... | {
"a": 8.243253707885742,
"b": 10.807494163513184,
"c": 11.29926586151123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 42 | CCl3 | general_inorganic | false | null | 1.7503 | 0.13313 | -0.022223 | false | [
"halide"
] | null |
mp-1411 | [
"S",
"Ta"
] | [
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.924425482749939,
0
],
[
0,
0.42442548274993896,
0.5
],
[
0.5,
0.42442548274993896,
0
],
[
0.5,
0.924425482749939,
0.5
],
[
0,
0.75778728723526,
0.43215298652648926
],
[
0.5,
0.75778728723526,
0.06784701347351074
],
... | {
"a": 3.343506336212158,
"b": 5.791491508483887,
"c": 22.86200523376465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 42 | TaS2 | hard_negative | false | null | 0 | 0.013469 | -1.367604 | true | [
"sulfide",
"metallic"
] | null |
mp-22009 | [
"Se",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 2 | [
[
0,
0.9979984760284424,
0.19273149967193604
],
[
0.5,
0.9979984760284424,
0.30726850032806396
],
[
0,
0.49799850583076477,
0.692731499671936
],
[
0.5,
0.49799850583076477,
0.807268500328064
],
[
0.5,
0.49799850583076477,
0.1927314996719360... | {
"a": 6.236301898956299,
"b": 6.250884056091309,
"c": 24.001598358154297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 42 | PbSe | general_inorganic | false | null | 1.2995 | 0.073552 | -0.599021 | false | null | null |
mp-2648 | [
"S",
"Nb"
] | [
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0.5775532722473145,
0
],
[
0.5,
0.07755325734615326,
0.5
],
[
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} | 42 | NbS2 | hard_negative | false | null | 0 | 0.01917 | -1.329371 | true | [
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mp-2766484 | [
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} | 42 | CuI4 | hard_negative | false | null | 0 | 0.066191 | -0.046507 | true | [
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mp-581693 | [
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... | 96 | 2 | [
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} | 42 | BiS | hard_negative | false | null | 0 | 0.229957 | -0.115556 | true | [
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mp-600071 | [
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mp-685145 | [
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mp-7007 | [
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mp-826017 | [
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mp-8954 | [
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} | 42 | TaSe2 | hard_negative | false | null | 0 | 0.019086 | -0.912968 | true | [
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mp-1080349 | [
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} | 43 | CeSe2 | general_inorganic | false | null | 0.5053 | 0.168818 | -1.77031 | false | null | null |
mp-1104668 | [
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} | 43 | Eu3As4 | hard_negative | false | null | 0 | 0 | -1.003442 | true | [
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mp-1105092 | [
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} | 43 | Eu3P4 | hard_negative | false | null | 0 | 0 | -1.202033 | true | [
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mp-11441 | [
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} | 43 | Hf2Ga3 | hard_negative | false | null | 0 | 0 | -0.562504 | true | [
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mp-1190257 | [
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} | 43 | GeSe2 | general_inorganic | false | null | 1.4892 | 0.006842 | -0.57248 | false | null | null |
mp-1207476 | [
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} | 43 | Zn7P10 | general_inorganic | false | null | 1.4838 | 0.066788 | -0.231343 | false | null | null |
mp-1209801 | [
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} | 43 | Pr3Ge5 | hard_negative | false | null | 0 | 0 | -0.813715 | true | [
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mp-1211671 | [
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} | 43 | La3Ge5 | hard_negative | false | null | 0 | 0 | -0.861135 | true | [
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mp-1213908 | [
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} | 43 | Ce3Ge5 | hard_negative | false | null | 0 | 0 | -0.672121 | true | [
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mp-1214171 | [
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6... | 176 | 2 | [
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[
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} | 43 | C6F5 | general_inorganic | false | null | 3.7764 | 0.289072 | -0.792841 | false | [
"halide"
] | null |
mp-1221574 | [
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[
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} | 43 | MnO2 | general_inorganic | false | null | 1.1474 | 1.584079 | -0.238449 | false | [
"oxide"
] | null |
mp-13841 | [
"F",
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] | 40 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 43 | IrF4 | hard_negative | false | null | 0 | 0.000971 | -1.507182 | true | [
"halide",
"metallic"
] | null |
mp-13868 | [
"F",
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] | 40 | 2 | [
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[
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} | 43 | PdF4 | general_inorganic | false | null | 0.6178 | 0 | -1.320649 | false | [
"halide"
] | null |
mp-14288 | [
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[
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"alpha": 90,
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} | 43 | Sr3P4 | general_inorganic | false | null | 0.8898 | 0 | -1.107893 | false | null | null |
mp-14289 | [
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... | 56 | 2 | [
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[
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} | 43 | Ba3P4 | general_inorganic | false | null | 0.4839 | 0 | -0.948491 | false | null | null |
mp-1482 | [
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13
] | 40 | 2 | [
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} | 43 | Zr2Al3 | hard_negative | false | null | 0 | 0.007218 | -0.580989 | true | [
"metallic"
] | null |
mp-15339 | [
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... | 56 | 2 | [
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[
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"alpha": 90,
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} | 43 | Sr3As4 | general_inorganic | false | null | 0.6167 | 0 | -1.132462 | false | null | null |
mp-17118 | [
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... | 64 | 2 | [
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[
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"alpha": 90,
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} | 43 | Y3Ge5 | hard_negative | false | null | 0 | 0 | -0.775319 | true | [
"metallic"
] | null |
mp-2015 | [
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... | 64 | 2 | [
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[
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"alpha": 90,
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} | 43 | Nd3Ge5 | hard_negative | false | null | 0 | 0 | -0.822471 | true | [
"metallic"
] | null |
mp-2321 | [
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... | 64 | 2 | [
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[
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"alpha": 90,
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} | 43 | Tb3Ge5 | hard_negative | false | null | 0 | 0 | -0.796895 | true | [
"metallic"
] | null |
mp-2452 | [
"O",
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] | 56 | 2 | [
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[
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"alpha": 90,
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} | 43 | P2O5 | general_inorganic | false | null | 5.2021 | 0.010806 | -2.43824 | false | [
"oxide",
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] | null |
mp-27253 | [
"O",
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] | 40 | 2 | [
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[
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[
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"alpha": 90,
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} | 43 | Au2O3 | general_inorganic | false | null | 0.869 | 0 | -0.457853 | false | [
"oxide"
] | null |
mp-28096 | [
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... | 64 | 2 | [
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[
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"alpha": 90,
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} | 43 | SCl | general_inorganic | false | null | 2.8804 | 0 | -0.170924 | false | [
"sulfide",
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] | null |
mp-29576 | [
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... | 136 | 2 | [
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[
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} | 43 | Cd7P10 | general_inorganic | false | null | 1.0801 | 0.020628 | -0.143591 | false | null | null |
mp-30686 | [
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] | 40 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 43 | Zr2Ga3 | hard_negative | false | null | 0 | 0 | -0.691234 | true | [
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] | null |
mp-505577 | [
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... | 64 | 2 | [
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[
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... | {
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"c": 17.286033630371094,
"alpha": 90,
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"gamma": 90
} | 43 | Dy3Ge5 | hard_negative | false | null | 0 | 0 | -0.779458 | true | [
"metallic"
] | null |
mp-542613 | [
"S",
"Ge"
] | [
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32,
32,
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16,
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16,
16,
16,
16,
... | 72 | 2 | [
[
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[
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[
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[
0.25160765647888184,
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... | {
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"alpha": 90,
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"gamma": 90
} | 43 | GeS2 | general_inorganic | false | null | 2.2543 | 0.003431 | -0.659931 | false | [
"sulfide"
] | null |
mp-542748 | [
"Ge",
"Ho"
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67,
67,
67,
67,
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32,
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32,
32,
32,
32,
32,
32,
32,
32,
... | 64 | 2 | [
[
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0
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[
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[
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[
0.2625950872898102,
0.24065963923931122,
0.9175812005996704
],
[
0.012595085427165031,
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"c": 17.200834274291992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 43 | Ho3Ge5 | hard_negative | false | null | 0 | 0 | -0.688896 | true | [
"metallic"
] | null |
mp-546190 | [
"O",
"Ag"
] | [
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47,
47,
47,
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47,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
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0.38230541348457336,
0.7033826112747192
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[
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0.36769458651542664,
0.4533826410770416
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[
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0.5466173887252808
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[
0.5005872845649719,
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0.2966173589229584
... | {
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"c": 12.888304710388184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 43 | Ag2O3 | general_inorganic | false | null | 0.347 | 0.019458 | -0.355225 | false | [
"oxide"
] | null |
mp-567378 | [
"P",
"Ba"
] | [
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56,
56,
56,
56,
56,
56,
56,
56,
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56,
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15,
15,
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15,
15,
15,
15,
15,
15,
15,
15,
... | 112 | 2 | [
[
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[
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[
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[
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0.31738436222076416
],
[
0.775201857089... | {
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"b": 15.784433364868164,
"c": 19.179264068603516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 43 | Ba5P9 | hard_negative | false | null | 0 | 0.001231 | -0.838169 | true | [
"metallic"
] | null |
mp-569272 | [
"Se",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
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0.43675100803375244
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[
0.4531260132789612,
0.17293299734592438,
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[
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0.42293301224708557,
0.18675099313259125
],
[
0.7031260132789612,
0.07706700265407562,
0.3132489919662... | {
"a": 5.588057994842529,
"b": 10.429256439208984,
"c": 21.269424438476562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 43 | Cs2Se | general_inorganic | false | null | 1.7441 | 0.075127 | -1.189902 | false | null | null |
mp-580126 | [
"Ge",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 64 | 2 | [
[
0.75,
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0.25
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[
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],
[
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0
],
[
0.25439637899398804,
0.7439518570899963,
0.4180227220058441
],
[
0.49560362100601196,
0.9939518570899963,
... | {
"a": 5.869150638580322,
"b": 13.979483604431152,
"c": 17.602197647094727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 43 | Sm3Ge5 | hard_negative | false | null | 0 | 0 | -0.74373 | true | [
"metallic"
] | null |
mp-655461 | [
"Sr",
"In"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
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38,
38,
38,
38,
38,
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38,
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49,
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49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 64 | 2 | [
[
0.24893911182880402,
0.6487683653831482,
0.18001624941825867
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[
0.48393771052360535,
0.1450740098953247,
0.4231727421283722
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[
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0.8512316346168518,
0.31998375058174133
],
[
0.23393771052360535,
0.3950740098953247,
0.32682725787162... | {
"a": 8.421296119689941,
"b": 10.072983741760254,
"c": 25.98275375366211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 43 | SrIn | hard_negative | false | null | 0 | 0.004107 | -0.415964 | true | [
"metallic"
] | null |
mp-754585 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 56 | 2 | [
[
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0.3334123194217682,
0.17517678439617157
],
[
0.5176130533218384,
0.08341231942176819,
0.07482321560382843
],
[
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0.4165876805782318,
0.42517679929733276
],
[
0.7676130533218384,
0.1665876805782318,
0.3248232007026672... | {
"a": 5.422060012817383,
"b": 9.73082160949707,
"c": 19.077836990356445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 43 | V2O5 | general_inorganic | false | null | 2.7542 | 0.047545 | -2.241477 | false | [
"oxide"
] | null |
mp-760432 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
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8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0.0021135350689291954,
0.3832627832889557,
0.2962985038757324
],
[
0.7521135210990906,
0.6332627534866333,
0.4537014961242676
],
[
0.7521135210990906,
0.3667372167110443,
0.5462985038757324
],
[
0.0021135350689291954,
0.6167372465133667,
0.70370149612426... | {
"a": 3.405423402786255,
"b": 9.604734420776367,
"c": 11.94327449798584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 43 | Cu2O3 | general_inorganic | false | null | 0.136 | 0 | -0.851878 | false | [
"oxide"
] | null |
mp-846 | [
"Al",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
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72,
13,
13,
13,
13,
13,
13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 40 | 2 | [
[
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0.3162979185581207,
0.446999728679657
],
[
0.5060356259346008,
0.6837020516395569,
0.05300028622150421
],
[
0.7560356259346008,
0.9337020516395569,
0.1969997137784958
],
[
0.7560356259346008,
0.5662979483604431,
0.303000271320343
... | {
"a": 5.495561122894287,
"b": 9.47326946258545,
"c": 13.735894203186035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 43 | Hf2Al3 | hard_negative | false | null | 0 | 0.014651 | -0.480793 | true | [
"metallic"
] | null |
mp-8943 | [
"F",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
78,
78,
9,
9,
9,
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9,
9,
9,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 40 | 2 | [
[
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0.5,
0.5
],
[
0.5055975317955017,
0.25,
0.25
],
[
0.7555975317955017,
0.5,
0
],
[
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0.75
],
[
0.7555975317955017,
0,
0.5
],
[
0.005597520153969526,
0.75,
0.25
],
[
0.25... | {
"a": 5.665274620056152,
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"c": 9.58869457244873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 43 | PtF4 | general_inorganic | false | null | 1.2954 | 0 | -1.375094 | false | [
"halide"
] | null |
mp-1001787 | [
"Li",
"Rh"
] | [
3,
3,
45,
45,
45,
45,
45,
45
] | 8 | 2 | [
[
0,
0.9874916672706604,
0
],
[
0.5,
0.487491637468338,
0.5
],
[
0.5,
0.8056745529174805,
0.7445333003997803
],
[
0,
0.30567455291748047,
0.7554666996002197
],
[
0.5,
0.4981592297554016,
0
],
[
0,
0.30567455291748047,
0.2445... | {
"a": 2.660597562789917,
"b": 4.643477439880371,
"c": 8.589402198791504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | LiRh3 | hard_negative | true | 2 | 0 | 0 | -0.146933 | true | [
"li",
"metallic"
] | null |
mp-1001790 | [
"Li",
"O"
] | [
3,
3,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0.48337000608444214
],
[
0.5,
0.5,
0.9833700060844421
],
[
0,
0,
0.9851809740066528
],
[
0.5,
0.7262560129165649,
0.6256240010261536
],
[
0.5,
0.27374398708343506,
0.6256240010261536
],
[
0.5,
0.5,
0.4851810038089752... | {
"a": 3.163137912750244,
"b": 4.985328197479248,
"c": 5.431779861450195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | LiO3 | hard_negative | true | 2 | 0.079 | 0.239032 | -0.624859 | false | [
"li",
"oxide"
] | null |
mp-1038902 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
12,
12
] | 8 | 2 | [
[
0.5,
0.8472549915313721,
0
],
[
0.5,
0.49449801445007324,
0.25005701184272766
],
[
0,
0.9944980144500732,
0.24994300305843353
],
[
0,
0.34725499153137207,
0.5
],
[
0,
0.9944980144500732,
0.7500569820404053
],
[
0.5,
0.49449801... | {
"a": 3.256190061569214,
"b": 6.034505844116211,
"c": 11.024948120117188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Ce3Mg | hard_negative | false | null | 0 | 0.096431 | 0.078235 | true | [
"metallic"
] | null |
mp-1039033 | [
"Mg",
"Ca"
] | [
20,
20,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0.662900984287262,
0
],
[
0.5,
0.16290099918842316,
0.5
],
[
0.5,
0.16930200159549713,
0
],
[
0.5,
0.5005649924278259,
0.255046010017395
],
[
0,
0.0005649999948218465,
0.24495400488376617
],
[
0,
0.6693019866943359,
0.5... | {
"a": 3.3677639961242676,
"b": 5.834437847137451,
"c": 11.029598236083984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | CaMg3 | hard_negative | false | null | 0 | 0.123546 | 0.035423 | true | [
"metallic"
] | null |
mp-1039198 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
83,
83
] | 8 | 2 | [
[
0.5,
0.8333430290222168,
0
],
[
0.5,
0.5009379982948303,
0.252036988735199
],
[
0,
0.0009379999828524888,
0.24796299636363983
],
[
0,
0.3333429992198944,
0.5
],
[
0,
0.0009379999828524888,
0.752036988735199
],
[
0.5,
0.5009379... | {
"a": 3.2877259254455566,
"b": 5.743946075439453,
"c": 10.656835556030273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Mg3Bi | hard_negative | false | null | 0 | 0.132922 | 0.021256 | true | [
"metallic"
] | null |
mp-1039411 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
12,
12
] | 8 | 2 | [
[
0.5,
0.15062299370765686,
0
],
[
0.5,
0.5082839727401733,
0.23456799983978271
],
[
0,
0.008283999748528004,
0.2654320001602173
],
[
0,
0.6506230235099792,
0.5
],
[
0,
0.008283999748528004,
0.7345679998397827
],
[
0.5,
0.508283... | {
"a": 3.7456400394439697,
"b": 6.417731761932373,
"c": 12.30268383026123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Ca3Mg | hard_negative | false | null | 0 | 0.051877 | 0.007815 | true | [
"metallic"
] | null |
mp-1039426 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
48,
48
] | 8 | 2 | [
[
0.5,
0.15802723169326782,
0
],
[
0.5,
0.5035436153411865,
0.24476398527622223
],
[
0,
0.0035435999743640423,
0.25523602962493896
],
[
0,
0.6580272316932678,
0.5
],
[
0,
0.0035435999743640423,
0.744763970375061
],
[
0.5,
0.5035... | {
"a": 3.193574905395508,
"b": 5.380100727081299,
"c": 10.063346862792969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Mg3Cd | hard_negative | false | null | 0 | 0.029332 | -0.021536 | true | [
"metallic"
] | null |
mp-1077506 | [
"B",
"N"
] | [
5,
5,
5,
5,
5,
5,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0,
0.9493020176887512,
0
],
[
0.5,
0.9240559935569763,
0.3072749972343445
],
[
0,
0.4240559935569763,
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],
[
0.5,
0.44930198788642883,
0.5
],
[
0,
0.4240559935569763,
0.8072749972343445
],
[
0.5,
0.9240559935... | {
"a": 2.666529893875122,
"b": 4.242665767669678,
"c": 7.005022048950195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | BN | general_inorganic | false | null | 0.947 | 0.301722 | -1.111257 | false | null | null |
mp-1077743 | [
"B",
"C"
] | [
5,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.5,
0.5241760015487671,
0
],
[
0,
0.02417599968612194,
0.5
],
[
0,
0.7835860252380371,
0.32761600613594055
],
[
0.5,
0.2835859954357147,
0.17238399386405945
],
[
0.5,
0.5417429804801941,
0.3315579891204834
],
[
0,
0.041742999... | {
"a": 2.505199909210205,
"b": 3.734273910522461,
"c": 7.7251081466674805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | BC5 | hard_negative | false | null | 0 | 0.273598 | 0.246395 | true | [
"metallic"
] | null |
mp-1080194 | [
"N",
"Re"
] | [
75,
75,
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
0,
0.7387760281562805,
0
],
[
0.5,
0.020653000101447105,
0.18841099739074707
],
[
0,
0.5206530094146729,
0.31158900260925293
],
[
0.5,
0.23877599835395813,
0.5
],
[
0,
0.5206530094146729,
0.6884109973907471
],
[
0.5,
0.0206530... | {
"a": 2.869961977005005,
"b": 5.329745769500732,
"c": 15.625632286071777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Re3N5 | hard_negative | false | null | 0 | 0.153809 | 0.109322 | true | [
"metallic"
] | null |
mp-1094172 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
12,
12
] | 8 | 2 | [
[
0.5,
0.8531085252761841,
0
],
[
0.5,
0.4912099838256836,
0.22822672128677368
],
[
0,
0.9912099838256836,
0.2717732787132263
],
[
0,
0.3531084954738617,
0.5
],
[
0,
0.9912099838256836,
0.7282267212867737
],
[
0.5,
0.49120998382... | {
"a": 3.7800915241241455,
"b": 6.190909385681152,
"c": 11.67199420928955,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | La3Mg | hard_negative | false | null | 0 | 0.043613 | -0.006789 | true | [
"metallic"
] | null |
mp-1094202 | [
"Mg",
"Sn"
] | [
12,
12,
50,
50,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0.3313260078430176,
0
],
[
0.5,
0.8313260078430176,
0.5
],
[
0.5,
0.8304929733276367,
0
],
[
0.5,
0.5024229884147644,
0.24575300514698029
],
[
0,
0.002423000056296587,
0.2542470097541809
],
[
0,
0.3304930031299591,
0.5
... | {
"a": 3.377366065979004,
"b": 5.456381797790527,
"c": 11.289250373840332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgSn3 | hard_negative | false | null | 0 | 0.08602 | 0.023358 | true | [
"metallic"
] | null |
mp-1094297 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
12,
12
] | 8 | 2 | [
[
0.5,
0.09492400288581848,
0
],
[
0.5,
0.550815999507904,
0.21521499752998352
],
[
0,
0.05081599950790405,
0.2847850024700165
],
[
0,
0.5949239730834961,
0.5
],
[
0,
0.05081599950790405,
0.7152150273323059
],
[
0.5,
0.550815999... | {
"a": 4.3179497718811035,
"b": 6.6771697998046875,
"c": 12.910584449768066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Sr3Mg | hard_negative | false | null | 0 | 0.063046 | 0.029236 | true | [
"metallic"
] | null |
mp-1094302 | [
"Mg",
"Sr"
] | [
38,
38,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0.345907986164093,
0
],
[
0.5,
0.845907986164093,
0.5
],
[
0.5,
0.835968017578125,
0
],
[
0.5,
0.4923950135707855,
0.25887998938560486
],
[
0,
0.9923949837684631,
0.24111999571323395
],
[
0,
0.3359679877758026,
0.5
],... | {
"a": 3.6261661052703857,
"b": 5.968132019042969,
"c": 11.165628433227539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | SrMg3 | hard_negative | false | null | 0 | 0.165085 | 0.088152 | true | [
"metallic"
] | null |
mp-1094330 | [
"Mg",
"Ti"
] | [
12,
12,
22,
22,
22,
22,
22,
22
] | 8 | 2 | [
[
0,
0.6714410185813904,
0
],
[
0.5,
0.1714410036802292,
0.5
],
[
0.5,
0.15919899940490723,
0
],
[
0.5,
0.501347005367279,
0.2511740028858185
],
[
0,
0.0013470000121742487,
0.24882599711418152
],
[
0,
0.6591989994049072,
0.5... | {
"a": 2.8764779567718506,
"b": 5.207087993621826,
"c": 9.65566635131836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgTi3 | hard_negative | false | null | 0 | 0.147478 | 0.147478 | true | [
"metallic"
] | null |
mp-1094395 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
22,
22
] | 8 | 2 | [
[
0.5,
0.8325790166854858,
0
],
[
0.5,
0.5003805160522461,
0.24962949752807617
],
[
0,
0.00038049998693168163,
0.25037050247192383
],
[
0,
0.33257898688316345,
0.5
],
[
0,
0.00038049998693168163,
0.7496294975280762
],
[
0.5,
0.5... | {
"a": 3.069645881652832,
"b": 5.422440052032471,
"c": 10.182168006896973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Mg3Ti | hard_negative | false | null | 0 | 0.186572 | 0.186572 | true | [
"metallic"
] | null |
mp-1094411 | [
"Mg",
"Y"
] | [
39,
39,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0.6633300185203552,
0
],
[
0.5,
0.16333000361919403,
0.5
],
[
0.5,
0.16941100358963013,
0
],
[
0.5,
0.5002959966659546,
0.2524760067462921
],
[
0,
0.00029600001289509237,
0.24752399325370789
],
[
0,
0.6694110035896301,
... | {
"a": 3.27673602104187,
"b": 5.758835792541504,
"c": 10.993483543395996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | YMg3 | hard_negative | false | null | 0 | 0.111955 | 0.054458 | true | [
"metallic"
] | null |
mp-1094427 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
30,
30
] | 8 | 2 | [
[
0,
0.6546720266342163,
0
],
[
0,
0.004510500002652407,
0.24161949753761292
],
[
0.5,
0.5045105218887329,
0.2583805024623871
],
[
0.5,
0.15467199683189392,
0.5
],
[
0.5,
0.5045105218887329,
0.7416195273399353
],
[
0,
0.00451050... | {
"a": 3.131103992462158,
"b": 5.224075794219971,
"c": 10.002809524536133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Mg3Zn | hard_negative | false | null | 0 | 0.076723 | 0.023596 | true | [
"metallic"
] | null |
mp-1094430 | [
"Mg",
"Zn"
] | [
12,
12,
30,
30,
30,
30,
30,
30
] | 8 | 2 | [
[
0,
0.6633539795875549,
0
],
[
0.5,
0.16335399448871613,
0.5
],
[
0.5,
0.1690489947795868,
0
],
[
0.5,
0.500465989112854,
0.25143301486968994
],
[
0,
0.0004659999976865947,
0.24856700003147125
],
[
0,
0.6690490245819092,
0.... | {
"a": 2.9219579696655273,
"b": 4.8472161293029785,
"c": 9.390899658203125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgZn3 | hard_negative | false | null | 0 | 0.085437 | -0.013538 | true | [
"metallic"
] | null |
mp-1094449 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
12,
12
] | 8 | 2 | [
[
0.5,
0.15215399861335754,
0
],
[
0.5,
0.5063924789428711,
0.24344150722026825
],
[
0,
0.006392499897629023,
0.25655850768089294
],
[
0,
0.6521540284156799,
0.5
],
[
0,
0.006392499897629023,
0.7434415221214294
],
[
0.5,
0.50639... | {
"a": 3.6227660179138184,
"b": 5.932223796844482,
"c": 11.294309616088867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Y3Mg | hard_negative | false | null | 0 | 0.069478 | 0.032289 | true | [
"metallic"
] | null |
mp-1094513 | [
"Mg",
"Sb"
] | [
12,
12,
51,
51,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0.6765099763870239,
0
],
[
0.5,
0.1765100061893463,
0.5
],
[
0.5,
0.1457269936800003,
0
],
[
0.5,
0.5055480003356934,
0.2259030044078827
],
[
0,
0.005547999870032072,
0.2740969955921173
],
[
0,
0.6457269787788391,
0.5
... | {
"a": 3.5747220516204834,
"b": 5.509737968444824,
"c": 10.616399765014648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgSb3 | hard_negative | false | null | 0 | 0.247409 | 0.069021 | true | [
"metallic"
] | null |
mp-1094519 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
50,
50
] | 8 | 2 | [
[
0.5,
0.16320300102233887,
0
],
[
0.5,
0.5018020272254944,
0.24894799292087555
],
[
0,
0.0018019999843090773,
0.25105199217796326
],
[
0,
0.6632030010223389,
0.5
],
[
0,
0.0018019999843090773,
0.7489479780197144
],
[
0.5,
0.501... | {
"a": 3.457289934158325,
"b": 5.323567867279053,
"c": 10.258356094360352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Mg3Sn | hard_negative | false | null | 0 | 0.101475 | -0.023849 | true | [
"metallic"
] | null |
mp-1094538 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
51,
51
] | 8 | 2 | [
[
0.5,
0.8343089818954468,
0
],
[
0.5,
0.5014969706535339,
0.2501220107078552
],
[
0,
0.001496999990195036,
0.24987800419330597
],
[
0,
0.33430901169776917,
0.5
],
[
0,
0.001496999990195036,
0.7501220107078552
],
[
0.5,
0.501496... | {
"a": 3.283601999282837,
"b": 5.499378204345703,
"c": 10.393075942993164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Mg3Sb | hard_negative | false | null | 0 | 0.210852 | -0.05673 | true | [
"metallic"
] | null |
mp-1094591 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
12,
12
] | 8 | 2 | [
[
0.5,
0.16583652794361115,
0
],
[
0.5,
0.5022143125534058,
0.24973507225513458
],
[
0,
0.0022142899688333273,
0.2502649426460266
],
[
0,
0.66583651304245,
0.5
],
[
0,
0.0022142899688333273,
0.7497350573539734
],
[
0.5,
0.502214... | {
"a": 3.096177339553833,
"b": 5.268643379211426,
"c": 9.980439186096191,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Li3Mg | hard_negative | true | 6 | 0 | 0.004553 | -0.021553 | true | [
"li",
"metallic"
] | null |
mp-1094596 | [
"Li",
"Mg"
] | [
3,
3,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0.5,
0.1683720052242279,
0
],
[
0,
0.6683720350265503,
0.5
],
[
0,
0.6645547747612,
0
],
[
0,
0.0002036200021393597,
0.24909895658493042
],
[
0.5,
0.5002036094665527,
0.2509010434150696
],
[
0.5,
0.16455475986003876,
0.5
... | {
"a": 3.139467239379883,
"b": 5.4552459716796875,
"c": 10.113728523254395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | LiMg3 | hard_negative | true | 2 | 0 | 0.022739 | -0.019074 | true | [
"li",
"metallic"
] | null |
mp-1094608 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
31,
31
] | 8 | 2 | [
[
0.5,
0.8600850105285645,
0
],
[
0.5,
0.4852009415626526,
0.7636734247207642
],
[
0,
0.9852009415626526,
0.7363265752792358
],
[
0,
0.36008501052856445,
0.5
],
[
0,
0.9852009415626526,
0.26367342472076416
],
[
0.5,
0.4852009415... | {
"a": 3.220252275466919,
"b": 5.218206405639648,
"c": 9.746116638183594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Mg3Ga | hard_negative | false | null | 0 | 0.062031 | -0.03176 | true | [
"metallic"
] | null |
mp-1094660 | [
"Mg",
"Ga"
] | [
12,
12,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.5,
0.8382603526115417,
0
],
[
0,
0.33826038241386414,
0.5
],
[
0,
0.33835017681121826,
0
],
[
0,
0.9950277209281921,
0.2522170841693878
],
[
0.5,
0.49502772092819214,
0.24778293073177338
],
[
0.5,
0.8383501768112183,
0.5... | {
"a": 3.154740571975708,
"b": 4.856455326080322,
"c": 9.51341438293457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgGa3 | hard_negative | false | null | 0 | 0.059727 | -0.041489 | true | [
"metallic"
] | null |
mp-1094814 | [
"Mg",
"Ce"
] | [
58,
58,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0.6632149815559387,
0
],
[
0.5,
0.16321499645709991,
0.5
],
[
0.5,
0.16693800687789917,
0
],
[
0.5,
0.5015910267829895,
0.25579699873924255
],
[
0,
0.0015910000074654818,
0.24420300126075745
],
[
0,
0.6669380068778992,
... | {
"a": 3.1809499263763428,
"b": 6.000197887420654,
"c": 11.485580444335938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | CeMg3 | hard_negative | false | null | 0 | 0.133264 | 0.078675 | true | [
"metallic"
] | null |
mp-1094937 | [
"Mg",
"Cd"
] | [
12,
12,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0,
0.6656381487846375,
0
],
[
0.5,
0.16563813388347626,
0.5
],
[
0.5,
0.16874967515468597,
0
],
[
0.5,
0.49947360157966614,
0.2486371546983719
],
[
0,
0.9994735717773438,
0.2513628602027893
],
[
0,
0.6687496900558472,
0.5
... | {
"a": 3.1734426021575928,
"b": 5.2958245277404785,
"c": 10.13126277923584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgCd3 | hard_negative | false | null | 0 | 0.038901 | -0.008415 | true | [
"metallic"
] | null |
mp-1102044 | [
"Co",
"La"
] | [
57,
57,
57,
57,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0.9681010246276855,
0,
0
],
[
0.48866501450538635,
0,
0.5
],
[
0.46810099482536316,
0.5,
0.5
],
[
0.988664984703064,
0.5,
0
],
[
0.006666999775916338,
0,
0.6799830198287964
],
[
0.006666999775916338,
0,
0.320017009973526
... | {
"a": 5.053522109985352,
"b": 7.923252105712891,
"c": 8.761263847351074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | LaCo5 | hard_negative | false | null | 0 | 0.032896 | 0.012117 | true | [
"metallic"
] | null |
mp-1103934 | [
"Al",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 30 | 2 | [
[
0,
0.003963000141084194,
0
],
[
0.5,
0.49900200963020325,
0.16655699908733368
],
[
0.5,
0.49900200963020325,
0.8334429860115051
],
[
0.5,
0.5039629936218262,
0.5
],
[
0,
0.9990019798278809,
0.6665570139884949
],
[
0,
0.9990019... | {
"a": 4.316932201385498,
"b": 11.359007835388184,
"c": 12.792141914367676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | PrAl4 | hard_negative | false | null | 0 | 0.041928 | -0.345352 | true | [
"metallic"
] | null |
mp-1103952 | [
"Al",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 30 | 2 | [
[
0,
0.011803999543190002,
0
],
[
0.5,
0.4813314974308014,
0.8311864733695984
],
[
0.5,
0.4813314974308014,
0.16881349682807922
],
[
0.5,
0.5118039846420288,
0.5
],
[
0,
0.9813315272331238,
0.3311865031719208
],
[
0,
0.981331527... | {
"a": 4.431431770324707,
"b": 11.361763954162598,
"c": 12.302665710449219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | NdAl4 | hard_negative | false | null | 0 | 0.068102 | -0.326063 | true | [
"metallic"
] | null |
mp-1104765 | [
"Al",
"La"
] | [
57,
57,
57,
57,
57,
57,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 30 | 2 | [
[
0,
0.9903740286827087,
0
],
[
0.5,
0.5036129951477051,
0.16741499304771423
],
[
0.5,
0.5036129951477051,
0.8325849771499634
],
[
0.5,
0.49037399888038635,
0.5
],
[
0,
0.003613000037148595,
0.6674150228500366
],
[
0,
0.00361300... | {
"a": 4.375217914581299,
"b": 11.137889862060547,
"c": 13.117405891418457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | LaAl4 | hard_negative | false | null | 0 | 0.020358 | -0.372608 | true | [
"metallic"
] | null |
mp-1105076 | [
"Al",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 30 | 2 | [
[
0,
0.005162999965250492,
0
],
[
0.5,
0.49855899810791016,
0.1668899953365326
],
[
0.5,
0.49855899810791016,
0.833109974861145
],
[
0.5,
0.5051630139350891,
0.5
],
[
0,
0.9985589981079102,
0.666890025138855
],
[
0,
0.9985589981... | {
"a": 4.2944560050964355,
"b": 11.36428165435791,
"c": 12.6979341506958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | CeAl4 | hard_negative | false | null | 0 | 0.038836 | -0.336675 | true | [
"metallic"
] | null |
mp-1181272 | [
"O",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.24597199261188507,
0.25442299246788025,
0.24607999622821808
],
[
0.24597199261188507,
0.7455769777297974,
0.24607999622821808
],
[
0.7459719777107239,
0.7544230222702026,
0.2539199888706207
],
[
0.7459719777107239,
0.24557699263095856,
0.25391998887062... | {
"a": 6.884203910827637,
"b": 7.912528038024902,
"c": 8.764595985412598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | InO3 | hard_negative | false | null | 0 | 0.598335 | -0.647957 | true | [
"oxide",
"metallic"
] | null |
mp-1182172 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
[
0,
0.27846598625183105,
0
],
[
0.5,
0.39765700697898865,
0.36907199025154114
],
[
0.5,
0.39765700697898865,
0.6309279799461365
],
[
0.5,
0.778465986251831,
0.5
],
[
0,
0.8976569771766663,
0.8690720200538635
],
[
0,
0.897656977... | {
"a": 2.2978620529174805,
"b": 5.909210205078125,
"c": 9.318058013916016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | C3N4 | hard_negative | false | null | 0 | 0.257831 | 0.257831 | true | [
"metallic"
] | null |
mp-1184342 | [
"Mg",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
12,
12
] | 8 | 2 | [
[
0,
0.9232200980186462,
0.7719070315361023
],
[
0,
0.4115631878376007,
0
],
[
0.5,
0.42322012782096863,
0.7280929684638977
],
[
0.5,
0.42322012782096863,
0.2719070315361023
],
[
0.5,
0.9115632176399231,
0.5
],
[
0,
0.9232200980... | {
"a": 4.1822614669799805,
"b": 5.887046813964844,
"c": 12.261018753051758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Eu3Mg | hard_negative | false | null | 0 | 0.033563 | 0.001353 | true | [
"metallic"
] | null |
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