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-561 | [
"Se",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
[
0.5130268335342407,
0.8939638137817383,
0.75
],
[
0.6190630197525024,
0.5130268335342407,
0.25
],
[
0.8939638137817383,
0.38093695044517517,
0.25
],
[
0.10603617876768112,
0.6190630197525024,
0.75
],
[
0.38093695044517517,
0.4869731366634369,... | {
"a": 10.156571388244629,
"b": 10.156571388244629,
"c": 3.490326404571533,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Nb3Se4 | hard_negative | false | null | 0 | 0 | -0.997861 | true | [
"metallic"
] | null |
mp-568170 | [
"Cl",
"Tb"
] | [
65,
65,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6980559825897217,
0.09068045020103455,
0.25
],
[
0.6073755025863647,
0.6980559825897217,
0.75
],
[
0.39262446761131287,
0.3019440174102783,
... | {
"a": 7.431514263153076,
"b": 7.431514263153076,
"c": 4.019968032836914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | TbCl3 | general_inorganic | false | null | 4.1024 | 0.007309 | -2.532089 | false | [
"halide"
] | null |
mp-569850 | [
"Br",
"Ce"
] | [
58,
58,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.9120633006095886,
0.6116902828216553,
0.25
],
[
0.08793670684099197,
0.3883097171783447,
0.75
],
[
0.6116902828216553,
0.6996269822120667,
... | {
"a": 8.086764335632324,
"b": 8.086764335632324,
"c": 4.399524211883545,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | CeBr3 | hard_negative | false | null | 0 | 0 | -2.26177 | true | [
"halide",
"metallic"
] | null |
mp-569895 | [
"Cl",
"Eu"
] | [
63,
63,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.30627715587615967,
0.9212865233421326,
0.75
],
[
0.6150093674659729,
0.6937228441238403,
0.75
],
[
0.9212865233421326,
0.6150093674659729,
... | {
"a": 7.499319076538086,
"b": 7.499319076538086,
"c": 4.223114967346191,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | EuCl3 | hard_negative | false | null | 0 | 0 | -2.12566 | true | [
"halide",
"metallic"
] | null |
mp-570170 | [
"Se",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 68 | 2 | [
[
0.5044710040092468,
0.8170390129089355,
0.6334350109100342
],
[
0.5120810270309448,
0.34671100974082947,
0.25
],
[
0.17104999721050262,
0.15003900229930878,
0.05965200066566467
],
[
0.84996098279953,
0.021011000499129295,
0.05965200066566467
],
[
... | {
"a": 9.629318237304688,
"b": 9.629318237304688,
"c": 19.85199546813965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Mo15Se19 | hard_negative | false | null | 0 | 0.063813 | -0.56481 | true | [
"metallic"
] | null |
mp-582011 | [
"Cl",
"Ce"
] | [
58,
58,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.9146204590797424,
0.6112852096557617,
0.25
],
[
0.08537954837083817,
0.3887147605419159,
0.75
],
[
0.6112852096557617,
0.6966647505760193,
... | {
"a": 7.504530429840088,
"b": 7.504530429840088,
"c": 4.298017501831055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | CeCl3 | hard_negative | false | null | 0.0111 | 0 | -2.567102 | false | [
"halide"
] | null |
mp-583712 | [
"N",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 42 | 2 | [
[
0.2383749932050705,
0.22787000238895416,
0.5979059934616089
],
[
0.1228490024805069,
0.9593949913978577,
0.75
],
[
0.16345399618148804,
0.1228490024805069,
0.25
],
[
0.836546003818512,
0.8771510124206543,
0.75
],
[
0.01050500012934208,
0.2383... | {
"a": 12.526082038879395,
"b": 12.526082038879395,
"c": 8.0914306640625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Si3N4 | general_inorganic | false | null | 2.5275 | 0.634883 | -0.68606 | false | null | null |
mp-638048 | [
"Se",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 40 | 2 | [
[
0.35631099343299866,
0.5168889760971069,
0.9387689828872681
],
[
0.17850300669670105,
0.4977859854698181,
0.75
],
[
0.4831109941005707,
0.8394219875335693,
0.5612310171127319
],
[
0.16057799756526947,
0.643688976764679,
0.9387689828872681
],
[
0.... | {
"a": 9.546662330627441,
"b": 9.546662330627441,
"c": 12.291014671325684,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Mo9Se11 | hard_negative | false | null | 0 | 0.065164 | -0.553534 | true | [
"metallic"
] | null |
mp-642855 | [
"Mg",
"Ge"
] | [
12,
12,
12,
12,
12,
12,
32,
32
] | 8 | 2 | [
[
0.712556004524231,
0.08506900072097778,
0.25
],
[
0.9149309992790222,
0.6274870038032532,
0.25
],
[
0.3725129961967468,
0.28744399547576904,
0.25
],
[
0.28744399547576904,
0.9149309992790222,
0.75
],
[
0.08506900072097778,
0.3725129961967468,... | {
"a": 6.952656269073486,
"b": 6.952656269073486,
"c": 4.252652168273926,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Mg3Ge | hard_negative | false | null | 0 | 0.141869 | -0.116054 | true | [
"metallic"
] | null |
mp-643067 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
50,
50
] | 8 | 2 | [
[
0.8421163558959961,
0.6687396764755249,
0.75
],
[
0.3312603235244751,
0.17337666451931,
0.75
],
[
0.8266233205795288,
0.1578836739063263,
0.75
],
[
0.1578836739063263,
0.3312603235244751,
0.25
],
[
0.6687396764755249,
0.8266233205795288,
... | {
"a": 6.328882217407227,
"b": 6.328882217407227,
"c": 5.269493103027344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Mg3Sn | hard_negative | false | null | 0 | 0.036174 | -0.08915 | true | [
"metallic"
] | null |
mp-646059 | [
"C",
"Cl"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 192 | 2 | [
[
0.6426290273666382,
0.7446609735488892,
0.32572200894355774
],
[
0.8474419713020325,
0.17527000606060028,
0.7126880288124084
],
[
0.45171400904655457,
0.9752789735794067,
0.75
],
[
0.455143004655838,
0.7552189826965332,
0.4594480097293854
],
[
0.... | {
"a": 13.060930252075195,
"b": 13.060930252075195,
"c": 18.770566940307617,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | C13Cl3 | general_inorganic | false | null | 2.1018 | 0.236269 | 0.197431 | false | [
"halide"
] | null |
mp-680184 | [
"Se",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
34,
... | 156 | 2 | [
[
0.46074411273002625,
0.8450831174850464,
0.25
],
[
0.7152847051620483,
0.7845481634140015,
0.9999638199806213
],
[
0.847301721572876,
0.36107876896858215,
0.9993715286254883
],
[
0.15318909287452698,
0.6146078705787659,
0.75
],
[
0.15269829332828... | {
"a": 12.572449684143066,
"b": 12.572449684143066,
"c": 27.353532791137695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | TaSe2 | hard_negative | false | null | 0 | 0.009263 | -0.922791 | true | [
"metallic"
] | null |
mp-723463 | [
"O",
"La"
] | [
57,
57,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.5912365317344666,
0.7527865171432495,
0.75
],
[
0.16155000030994415,
0.40876346826553345,
0.75
],
[
0.2472134530544281,
0.838450014591217,
... | {
"a": 5.4293036460876465,
"b": 5.4293036460876465,
"c": 4.5290021896362305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | LaO3 | general_inorganic | false | null | 0.6061 | 0.392235 | -2.030221 | false | [
"oxide"
] | null |
mp-799 | [
"S",
"V"
] | [
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | [
[
0.5113370418548584,
0.8837013244628906,
0.75
],
[
0.6276357769966125,
0.5113370418548584,
0.25
],
[
0.8837013244628906,
0.37236425280570984,
0.25
],
[
0.11629869043827057,
0.6276357769966125,
0.75
],
[
0.37236425280570984,
0.4886629283428192,... | {
"a": 9.078150749206543,
"b": 9.078150749206543,
"c": 3.245824098587036,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | V3S4 | hard_negative | false | null | 0 | 0.05697 | -1.300098 | true | [
"sulfide",
"metallic"
] | null |
mp-9227 | [
"Ti",
"Se"
] | [
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
[
0.5109969973564148,
0.642211377620697,
0.75
],
[
0.8687856793403625,
0.5109969973564148,
0.25
],
[
0.642211377620697,
0.13121435046195984,
0.25
],
[
0.357788622379303,
0.8687856793403625,
0.75
],
[
0.13121435046195984,
0.4890029728412628,
... | {
"a": 9.901155471801758,
"b": 9.901155471801758,
"c": 3.576321840286255,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Ti3Se4 | hard_negative | false | null | 0 | 0 | -1.483434 | true | [
"metallic"
] | null |
mp-988 | [
"N",
"Si"
] | [
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
[
0.23108242452144623,
0.8249461650848389,
0.75
],
[
0.40613627433776855,
0.23108242452144623,
0.25
],
[
0.8249461650848389,
0.5938637256622314,
0.25
],
[
0.17505384981632233,
0.40613627433776855,
0.75
],
[
0.5938637256622314,
0.768917560577392... | {
"a": 7.604544639587402,
"b": 7.604544639587402,
"c": 2.9051990509033203,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Si3N4 | general_inorganic | false | null | 4.2503 | 0 | -1.320943 | false | null | null |
mp-1080864 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36 | 2 | [
[
0.5224950313568115,
0.6533879637718201,
0.8264144062995911
],
[
0.34661200642585754,
0.8691070675849915,
0.8264144062995911
],
[
0.13089293241500854,
0.4775049388408661,
0.8264144062995911
],
[
0.4775049388408661,
0.34661200642585754,
0.8264144062995911
... | {
"a": 21.345876693725586,
"b": 21.345876693725586,
"c": 6.100854873657227,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 177 | CeSe2 | general_inorganic | false | null | 0.4771 | 0.620727 | -1.318401 | false | null | null |
mp-554498 | [
"O",
"Si"
] | [
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
] | 36 | 2 | [
[
0.13105399906635284,
0.6507229804992676,
0.15635299682617188
],
[
0.5196689963340759,
0.6507229804992676,
0.8436470031738281
],
[
0.6507229804992676,
0.5196689963340759,
0.15635299682617188
],
[
0.34927698969841003,
0.4803310036659241,
0.1563529968261718... | {
"a": 13.160408020019531,
"b": 13.160408020019531,
"c": 3.8890159130096436,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 177 | SiO2 | general_inorganic | false | null | 0.5051 | 0.890916 | -2.381915 | false | [
"oxide",
"silicate"
] | null |
mp-1212499 | [
"Hf",
"Ir"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 48 | 2 | [
[
0.23743723332881927,
0.009653599932789803,
0.34110352396965027
],
[
0.990346372127533,
0.22778363525867462,
0.6744368672370911
],
[
0.7625627517700195,
0.990346372127533,
0.8411034941673279
],
[
0.009653599932789803,
0.23743723332881927,
0.99222981929779... | {
"a": 7.867856025695801,
"b": 7.867856025695801,
"c": 16.90376853942871,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 178 | Hf5Ir3 | hard_negative | false | null | 0 | 0 | -0.824097 | true | [
"metallic"
] | null |
mp-1257168 | [
"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,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 180 | 2 | [
[
0.6975165605545044,
0.37430304288864136,
0.03264043852686882
],
[
0.6256969571113586,
0.3232135474681854,
0.3659737706184387
],
[
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0.3024834394454956,
0.6993070840835571
],
[
0.3024834394454956,
0.6256969571113586,
0.5326404571533203
... | {
"a": 12.084885597229004,
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"c": 29.96061897277832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 178 | SiO2 | general_inorganic | false | null | 5.5917 | 0.02873 | -3.244101 | false | [
"oxide",
"silicate"
] | null |
mp-18536 | [
"F",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.7132137417793274,
0.4264274537563324,
0.75
],
[
0.2867862582206726,
0.7132137417793274,
0.9166666865348816
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[
0.4264274537563324,
0.7132137417793274,
0.5833333134651184
],
[
0.5735725164413452,
0.2867862582206726,
0.0833333358168602
],
[
0.71... | {
"a": 5.02700138092041,
"b": 5.02700138092041,
"c": 15.278970718383789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 178 | AgF3 | general_inorganic | false | null | 0.2085 | 0 | -1.128947 | false | [
"halide"
] | null |
mp-30749 | [
"Zr",
"Ir"
] | [
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40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
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40,
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40,
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77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 48 | 2 | [
[
0.23832587897777557,
0.23010675609111786,
0.8258338570594788
],
[
0.769893229007721,
0.008219130337238312,
0.15916718542575836
],
[
0.9917808771133423,
0.7616741061210632,
0.49250051379203796
],
[
0.008219130337238312,
0.23832587897777557,
0.992500543594... | {
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"c": 17.165996551513672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 178 | Zr5Ir3 | hard_negative | false | null | 0 | 0 | -0.858642 | true | [
"metallic"
] | null |
mp-942 | [
"F",
"Au"
] | [
79,
79,
79,
79,
79,
79,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.7603170275688171,
0.5206340551376343,
0.75
],
[
0.23968295753002167,
0.7603170275688171,
0.9166666865348816
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[
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],
[
0.47936591506004333,
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0.0833333358168602
],
[
0... | {
"a": 5.056490421295166,
"b": 5.056490421295166,
"c": 16.526033401489258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 178 | AuF3 | general_inorganic | false | null | 1.5542 | 0 | -1.101982 | false | [
"halide"
] | null |
mp-554243 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.5338583588600159,
0.7669292092323303,
0.4166666567325592
],
[
0.46614164113998413,
0.23307082056999207,
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],
[
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],
[
0.7669292092323303,
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],
[
... | {
"a": 7.30055046081543,
"b": 7.30055046081543,
"c": 7.005123615264893,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 179 | SiO2 | general_inorganic | false | null | 5.627 | 0.016906 | -3.255925 | false | [
"oxide",
"silicate"
] | null |
mp-1080370 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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34,
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34,
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34,
34,
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34,
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34,
34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 2 | [
[
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0.40213844180107117,
0.7007868885993958
],
[
0.9710144400596619,
0.5978615880012512,
0.29921308159828186
],
[
0.028985559940338135,
0.09786155819892883,
0.20078690350055695
],
[
0.028985559940338135,
0.9021384119987488,
0.799213111400... | {
"a": 8.727435111999512,
"b": 19.166242599487305,
"c": 19.299617767333984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 18 | CeSe2 | general_inorganic | false | null | 0.9448 | 0.524514 | -1.414614 | false | null | null |
mp-1227708 | [
"Ca",
"Sb"
] | [
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20,
20,
20,
20,
20,
20,
20,
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 54 | 2 | [
[
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0
],
[
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0,
0.5
],
[
0.4988430142402649,
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],
[
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0.1315010040998459,
0.36879101395606995
],
[
0.4988430142402649,
0.3684990108013153,
0.86... | {
"a": 11.33968734741211,
"b": 12.311454772949219,
"c": 12.317754745483398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 18 | Ca16Sb11 | hard_negative | false | null | 0 | 0 | -1.104081 | true | [
"metallic"
] | null |
mp-1227931 | [
"Sb",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
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63,
63,
63,
63,
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 54 | 2 | [
[
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],
[
0.9989290237426758,
0.29277050495147705,
0.41156038641929626
],
[
0.001070959959179163,
0.20722949504852295,
0.9115604162216187
],
[
0.9989290237426758,
0.707229495048523,
0.58843958377838... | {
"a": 11.760648727416992,
"b": 12.719627380371094,
"c": 12.741164207458496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 18 | Eu16Sb11 | hard_negative | false | null | 0 | 0 | -1.091549 | true | [
"metallic"
] | null |
mp-2503 | [
"Se",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34
] | 22 | 2 | [
[
0.6612553596496582,
0.8742649555206299,
0.13251085579395294
],
[
0.6612553596496582,
0.1257350593805313,
0.8674891591072083
],
[
0.3387446403503418,
0.3742649257183075,
0.36748915910720825
],
[
0.3387446403503418,
0.6257350444793701,
0.6325108408927917
... | {
"a": 5.308697700500488,
"b": 7.037374973297119,
"c": 10.365982055664062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 18 | Pd7Se4 | hard_negative | false | null | 0 | 0 | -0.300689 | true | [
"metallic"
] | null |
mp-530036 | [
"S",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
16,
16,
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16,
16,
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16,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 54 | 2 | [
[
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0.3610459864139557,
0.8795790076255798
],
[
0.5001459717750549,
0.7503010034561157,
0.8189669847488403
],
[
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0.12411800026893616,
0.8778030276298523
],
[
0.01928599923849106,
0.7561209797859192,
0.9385240077972412
... | {
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"b": 8.369311332702637,
"c": 16.802894592285156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 18 | Tb11S16 | hard_negative | false | null | 0 | 0.027452 | -2.361444 | true | [
"sulfide",
"metallic"
] | null |
mp-531574 | [
"S",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 54 | 2 | [
[
0.7329949736595154,
0.12424600124359131,
0.8774970173835754
],
[
0.4999000132083893,
0.7497050166130066,
0.8194429874420166
],
[
0.879306972026825,
0.5046790242195129,
0.7501339912414551
],
[
0.7427840232849121,
0.8597990274429321,
0.6200420260429382
]... | {
"a": 8.283352851867676,
"b": 8.337967872619629,
"c": 16.723127365112305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 18 | Dy11S16 | hard_negative | false | null | 0 | 0.032011 | -2.347541 | true | [
"sulfide",
"metallic"
] | null |
mp-556296 | [
"S",
"Ba"
] | [
56,
56,
56,
56,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | [
[
0.5127581357955933,
0.5,
0
],
[
0.48724186420440674,
0,
0.5
],
[
0.5276695489883423,
0,
0
],
[
0.4723304212093353,
0.5,
0.5
],
[
0.9688830375671387,
0.244979590177536,
0.4908950626850128
],
[
0.9097303152084351,
0.190095365047... | {
"a": 5.091219425201416,
"b": 8.552037239074707,
"c": 10.10680103302002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 18 | BaS3 | general_inorganic | false | null | 1.0473 | 0.043568 | -1.390725 | false | [
"sulfide"
] | null |
mp-684744 | [
"N",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
7,
7,
7,
7,
7,
7
] | 18 | 2 | [
[
0.2672809958457947,
0.1688363403081894,
0.590002715587616
],
[
0.7672809958457947,
0.3311636745929718,
0.40999728441238403
],
[
0.2330799698829651,
0.6568735241889954,
0.08287975937128067
],
[
0.23271900415420532,
0.6688363552093506,
0.40999728441238403
... | {
"a": 4.431715488433838,
"b": 4.928262233734131,
"c": 8.598581314086914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 18 | Fe2N | hard_negative | false | null | 0 | 0.057326 | -0.152442 | true | [
"metallic"
] | null |
mp-1015612 | [
"N",
"Cr"
] | [
24,
24,
24,
7,
7,
7,
7,
7,
7
] | 9 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.1666666716337204
],
[
0.5,
0.5,
0.8333333134651184
],
[
0.593671977519989,
0.1873439997434616,
0
],
[
0.8126559853553772,
0.4063279926776886,
0.6666666865348816
],
[
0.593671977519989,
0.406327992677... | {
"a": 3.961427927017212,
"b": 3.961427927017212,
"c": 7.763649940490723,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | CrN2 | hard_negative | false | null | 0 | 0.566636 | 0.067178 | true | [
"metallic"
] | null |
mp-10711 | [
"Si",
"V"
] | [
23,
23,
23,
14,
14,
14,
14,
14,
14
] | 9 | 2 | [
[
0,
0.5,
0.1666666716337204
],
[
0.5,
0.5,
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],
[
0.5,
0,
0.5
],
[
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0.675013542175293,
0.5
],
[
0.16249322891235352,
0.8375067710876465,
0.8333333134651184
],
[
0.675013542175293,
0.837506771... | {
"a": 4.534799575805664,
"b": 4.534799575805664,
"c": 6.3189005851745605,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | VSi2 | hard_negative | false | null | 0 | 0 | -0.454547 | true | [
"metallic"
] | null |
mp-1079810 | [
"Sn",
"Hf"
] | [
72,
72,
72,
50,
50,
50,
50,
50,
50
] | 9 | 2 | [
[
0.5,
0.5,
0.3333333432674408
],
[
0.5,
0,
0
],
[
0,
0.5,
0.6666666865348816
],
[
0.1675167977809906,
0.832483172416687,
0.3333333432674408
],
[
0.1675167977809906,
0.3350335955619812,
0
],
[
0.6649664044380188,
0.8324831724166... | {
"a": 5.498786449432373,
"b": 5.498786449432373,
"c": 7.642523765563965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | HfSn2 | hard_negative | false | null | 0 | 0.001126 | -0.261272 | true | [
"metallic"
] | null |
mp-1080351 | [
"Se",
"Ce"
] | [
58,
58,
58,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.1666666716337204
],
[
0.5,
0.5,
0.8333333134651184
],
[
0.7684370279312134,
0.536873996257782,
0
],
[
0.463126003742218,
0.231563001871109,
0.6666666865348816
],
[
0.7684370279312134,
0.2315630018711... | {
"a": 8.705883979797363,
"b": 8.705883979797363,
"c": 9.55112075805664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | CeSe2 | general_inorganic | false | null | 0.9211 | 0.561161 | -1.377967 | false | null | null |
mp-1084800 | [
"V",
"Ge"
] | [
23,
23,
23,
32,
32,
32,
32,
32,
32
] | 9 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0.6666666865348816
],
[
0.5,
0.5,
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],
[
0.8339391946792603,
0.6678783297538757,
0
],
[
0.33212167024612427,
0.16606083512306213,
0.6666666865348816
],
[
0.8339391946792603,
0.1660608351... | {
"a": 4.77422571182251,
"b": 4.77422571182251,
"c": 6.584024429321289,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | VGe2 | hard_negative | false | null | 0 | 0.032563 | -0.168534 | true | [
"metallic"
] | null |
mp-1222 | [
"Si",
"Cr"
] | [
24,
24,
24,
14,
14,
14,
14,
14,
14
] | 9 | 2 | [
[
0,
0.5,
0.1666666716337204
],
[
0.5,
0.5,
0.8333333134651184
],
[
0.5,
0,
0.5
],
[
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0.6676719784736633,
0.5
],
[
0.16616399586200714,
0.833836019039154,
0.8333333134651184
],
[
0.6676719784736633,
0.833836019... | {
"a": 4.410490036010742,
"b": 4.410490036010742,
"c": 6.370761871337891,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | CrSi2 | general_inorganic | false | null | 0.3639 | 0.012953 | -0.244049 | false | null | null |
mp-2137 | [
"Mg",
"Ni"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
28,
28,
28,
28,
28,
28
] | 18 | 2 | [
[
0.5,
0,
0.11605651676654816
],
[
0.5,
0.5,
0.44938984513282776
],
[
0,
0.5,
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],
[
0.5,
0,
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],
[
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0.5,
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],
[
0,
0.5,
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],
[
0.16426371037960... | {
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"c": 13.071141242980957,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | Mg2Ni | hard_negative | false | null | 0 | 0 | -0.153034 | true | [
"metallic"
] | null |
mp-2478 | [
"Si",
"Nb"
] | [
41,
41,
41,
14,
14,
14,
14,
14,
14
] | 9 | 2 | [
[
0,
0.5,
0.1666666716337204
],
[
0.5,
0.5,
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],
[
0.5,
0,
0.5
],
[
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0.5
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[
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],
[
0.6836860179901123,
0.8418430... | {
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"b": 4.806214809417725,
"c": 6.586361408233643,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | NbSi2 | hard_negative | false | null | 0 | 0.000286 | -0.518399 | true | [
"metallic"
] | null |
mp-30047 | [
"Mo",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
42,
42,
42,
42,
42,
42
] | 18 | 2 | [
[
0.5,
0,
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[
0.5,
0.5,
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],
[
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[
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[
0,
0.5,
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],
[
0.1673814356327... | {
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"c": 14.248261451721191,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | Sn2Mo | hard_negative | false | null | 0 | 0.060534 | 0.060534 | true | [
"metallic"
] | null |
mp-363 | [
"Ge",
"Nb"
] | [
41,
41,
41,
32,
32,
32,
32,
32,
32
] | 9 | 2 | [
[
0,
0.5,
0.1666666716337204
],
[
0.5,
0.5,
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],
[
0.5,
0,
0.5
],
[
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[
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],
[
0.6736851334571838,
0.8368425... | {
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"c": 6.784353256225586,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | NbGe2 | hard_negative | false | null | 0 | 0 | -0.343359 | true | [
"metallic"
] | null |
mp-517 | [
"Si",
"Ta"
] | [
73,
73,
73,
14,
14,
14,
14,
14,
14
] | 9 | 2 | [
[
0,
0.5,
0.1666666716337204
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[
0.5,
0.5,
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],
[
0.5,
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[
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[
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],
[
0.6827672719955444,
0.84138363... | {
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"b": 4.768626689910889,
"c": 6.52140998840332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | TaSi2 | hard_negative | false | null | 0 | 0.000006 | -0.446311 | true | [
"metallic"
] | null |
mp-558118 | [
"Be",
"F"
] | [
4,
4,
4,
9,
9,
9,
9,
9,
9
] | 9 | 2 | [
[
0,
0.5,
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[
0.5,
0,
0
],
[
0.5,
0.5,
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],
[
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],
[
0.790630042552948,
0.20936997234821... | {
"a": 4.865035533905029,
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"c": 5.332335472106934,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | BeF2 | general_inorganic | false | null | 8.0867 | 0.000823 | -3.550252 | false | [
"halide"
] | null |
mp-559273 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
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],
[
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],
[
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... | {
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"c": 13.025810241699219,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | SiO2 | general_inorganic | false | null | 5.66 | 0.21529 | -3.057542 | false | [
"oxide",
"silicate"
] | null |
mp-6922 | [
"O",
"Si"
] | [
14,
14,
14,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0,
0.5,
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],
[
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],
[
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],
[
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],
[
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],
[
0.5827434062957764,
0.791371703... | {
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"c": 5.540501594543457,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | SiO2 | general_inorganic | false | null | 5.5311 | 0.009077 | -3.263755 | false | [
"oxide",
"silicate"
] | null |
mp-7558 | [
"Ge",
"Ta"
] | [
73,
73,
73,
32,
32,
32,
32,
32,
32
] | 9 | 2 | [
[
0.5,
0,
0.5
],
[
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],
[
0,
0.5,
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[
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],
[
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],
[
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0.16378735... | {
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"c": 6.7416181564331055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | TaGe2 | hard_negative | false | null | 0 | 0.025435 | -0.193197 | true | [
"metallic"
] | null |
mp-8938 | [
"Si",
"Mo"
] | [
14,
14,
14,
14,
14,
14,
42,
42,
42
] | 9 | 2 | [
[
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],
[
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],
[
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],
[
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[
0.... | {
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"c": 6.5797600746154785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | Si2Mo | hard_negative | false | null | 0.0936 | 0.031441 | -0.434704 | false | null | null |
mp-8939 | [
"Si",
"W"
] | [
14,
14,
14,
14,
14,
14,
74,
74,
74
] | 9 | 2 | [
[
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],
[
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[
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],
[
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],
[
0.836373984813690... | {
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"c": 6.65322208404541,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 180 | Si2W | hard_negative | false | null | 0.0338 | 0.067845 | -0.232044 | false | null | null |
mp-11191 | [
"Si",
"Cr"
] | [
24,
24,
24,
14,
14,
14,
14,
14,
14
] | 9 | 2 | [
[
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0.5,
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[
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],
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],
[
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0.83381366729... | {
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"c": 6.312026023864746,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 181 | CrSi2 | general_inorganic | false | null | 0.3639 | 0.021368 | -0.235634 | false | null | null |
mp-12524 | [
"Al",
"W"
] | [
13,
13,
13,
13,
13,
13,
74,
74,
74
] | 9 | 2 | [
[
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0.5
],
[
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[
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[
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],
[
0.8314549922943115,... | {
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"c": 6.78679084777832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 181 | Al2W | hard_negative | false | null | 0 | 0.093118 | -0.058216 | true | [
"metallic"
] | null |
mp-2675163 | [
"N",
"W"
] | [
74,
74,
74,
7,
7,
7,
7,
7,
7
] | 9 | 2 | [
[
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[
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0
],
[
0,
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[
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],
[
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],
[
0.7900696992874146,
0.209930315... | {
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"c": 6.4635515213012695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 181 | WN2 | general_inorganic | false | null | 0.815 | 0.086127 | -0.378294 | false | null | null |
mp-32761 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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[
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],
[
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[
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],
[
0,
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],
[
0.831242024898529... | {
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"alpha": 90,
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"gamma": 120
} | 181 | SiO | hard_negative | false | null | 0 | 0.407474 | -2.047149 | true | [
"oxide",
"silicate",
"metallic"
] | null |
mp-557723 | [
"O",
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] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
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],
[
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],
[
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],
[
0.4050230085849762,
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... | {
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"alpha": 90,
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"gamma": 120
} | 181 | SiO2 | general_inorganic | false | null | 3.5601 | 0.280618 | -2.992213 | false | [
"oxide",
"silicate"
] | null |
mp-1017 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
8,
8
] | 8 | 2 | [
[
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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0.5
],
[
0.3394331634044647,
0,
0
],
... | {
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"c": 5.193913459777832,
"alpha": 90,
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"gamma": 120
} | 182 | Zr3O | hard_negative | false | null | 0 | 0.007424 | -1.538736 | true | [
"oxide",
"metallic"
] | null |
mp-1079760 | [
"N",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
7,
7
] | 8 | 2 | [
[
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0,
0.5
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[
0,
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0.5
],
[
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],
[
0,
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0
],
[
0.3313870131969452,
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0
],
... | {
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 182 | Pd3N | hard_negative | false | null | 0 | 0.230785 | 0.230785 | true | [
"metallic"
] | null |
mp-1080698 | [
"B",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
5,
5
] | 8 | 2 | [
[
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0,
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[
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[
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[
0,
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0
],
[
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0
],
... | {
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 182 | Fe3B | hard_negative | false | null | 0 | 0.261375 | 0.030755 | true | [
"metallic"
] | null |
mp-1102877 | [
"Pd",
"Pr"
] | [
59,
59,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
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],
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[
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[
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],
[
0,
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],
[
0.677784979343414... | {
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"c": 9.43055248260498,
"alpha": 90,
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"gamma": 120
} | 182 | PrPd5 | hard_negative | false | null | 0 | 0.039869 | -0.465685 | true | [
"metallic"
] | null |
mp-1190357 | [
"Al",
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] | [
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62,
62,
62,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
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[
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[
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... | {
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"c": 17.855119705200195,
"alpha": 90,
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"gamma": 120
} | 182 | SmAl5 | hard_negative | false | null | 0 | 0.048398 | -0.28123 | true | [
"metallic"
] | null |
mp-1190767 | [
"F",
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] | [
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59,
59,
59,
59,
59,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
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],
[
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0
],
[
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[
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],
[
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0.5
],
[
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0,
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]... | {
"a": 7.157001972198486,
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"c": 7.147110939025879,
"alpha": 90,
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"gamma": 120
} | 182 | PrF3 | general_inorganic | false | null | 5.456 | 0.165517 | -4.271452 | false | [
"halide"
] | null |
mp-1191157 | [
"F",
"Nd"
] | [
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60,
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60,
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9,
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9,
9,
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9,
9,
9,
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9,
9,
9,
9,
9,
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9
] | 24 | 2 | [
[
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0.6694669723510742,
0
],
[
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0.3305329978466034,
0
],
[
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0,
0
],
[
0,
0.3305329978466034,
0.5
],
[
0.6694669723510742,
0.6694669723510742,
0.5
],
[
0.3305329978466034,
0,
0.5
],
... | {
"a": 7.113415718078613,
"b": 7.113415718078613,
"c": 7.082529067993164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 182 | NdF3 | general_inorganic | false | null | 5.6372 | 0.237574 | -4.214792 | false | [
"halide"
] | null |
mp-1205986 | [
"N",
"Co"
] | [
27,
27,
27,
27,
27,
27,
7,
7
] | 8 | 2 | [
[
0,
0.6763458847999573,
0.5
],
[
0.3236541152000427,
0.3236541152000427,
0.5
],
[
0,
0.3236541152000427,
0
],
[
0.6763458847999573,
0,
0.5
],
[
0.6763458847999573,
0.6763458847999573,
0
],
[
0.3236541152000427,
0,
0
],
... | {
"a": 4.541672229766846,
"b": 4.541672229766846,
"c": 4.275536060333252,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 182 | Co3N | hard_negative | false | null | 0 | 0.159141 | 0.159141 | true | [
"metallic"
] | null |
mp-13154 | [
"C",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
6,
6
] | 8 | 2 | [
[
0,
0.6838252544403076,
0.5
],
[
0,
0.3161747455596924,
0
],
[
0.6838252544403076,
0.6838252544403076,
0
],
[
0.6838252544403076,
0,
0.5
],
[
0.3161747455596924,
0.3161747455596924,
0.5
],
[
0.3161747455596924,
0,
0
],
... | {
"a": 4.661934852600098,
"b": 4.661934852600098,
"c": 4.31826639175415,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 182 | Fe3C | hard_negative | false | null | 0 | 0.05636 | 0.05636 | true | [
"metallic"
] | null |
mp-1804 | [
"N",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
7,
7
] | 8 | 2 | [
[
0.6783943772315979,
0.6783943772315979,
0
],
[
0,
0.6783943772315979,
0.5
],
[
0.6783943772315979,
0,
0.5
],
[
0.3216056227684021,
0.3216056227684021,
0.5
],
[
0,
0.3216056227684021,
0
],
[
0.3216056227684021,
0,
0
],
... | {
"a": 4.68142032623291,
"b": 4.68142032623291,
"c": 4.299767017364502,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 182 | Fe3N | hard_negative | false | null | 0 | 0 | -0.157779 | true | [
"metallic"
] | null |
mp-2011351 | [
"F",
"Mn"
] | [
25,
25,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
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0.35962679982185364,
0
],
[
0.35962679982185364,
0,
0.5
],
[
0.6403732299804688,
0.6403732299804688,
0.5
],
[
... | {
"a": 4.823581218719482,
"b": 4.823581218719482,
"c": 4.59122896194458,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 182 | MnF3 | hard_negative | false | null | 0 | 0.029108 | -2.816022 | true | [
"halide",
"metallic"
] | null |
mp-2033 | [
"N",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
7,
7
] | 8 | 2 | [
[
0,
0.6722354292869568,
0.5
],
[
0,
0.3277646005153656,
0
],
[
0.6722354292869568,
0.6722354292869568,
0
],
[
0.6722354292869568,
0,
0.5
],
[
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0.3277646005153656,
0.5
],
[
0.3277646005153656,
0,
0
],
... | {
"a": 4.5797247886657715,
"b": 4.5797247886657715,
"c": 4.228914260864258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 182 | Ni3N | hard_negative | false | null | 0 | 0.014725 | 0.014725 | true | [
"metallic"
] | null |
mp-30337 | [
"Al",
"W"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
74,
74
] | 12 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
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0.25
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[
0.33748742938041687,
0.33748742938041687,
0
],
[
0,
0.33748742938041687,
0.5
],
[
... | {
"a": 4.863709926605225,
"b": 4.863709926605225,
"c": 8.832173347473145,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 182 | Al5W | hard_negative | false | null | 0 | 0 | -0.189167 | true | [
"metallic"
] | null |
mp-559091 | [
"O",
"Si"
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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0.3333333432674408,
0.9371258020401001
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[
0.6666666865348816,
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[
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],
[
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]... | {
"a": 5.069073677062988,
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"c": 8.558488845825195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 182 | SiO2 | general_inorganic | false | null | 5.4377 | 0.011257 | -3.261574 | false | [
"oxide",
"silicate"
] | null |
mp-568607 | [
"Al",
"Mo"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42,
42
] | 12 | 2 | [
[
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0,
0
],
[
0,
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0
],
[
0.6626557111740112,
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0.5
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[
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0.75
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[
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0,
0.5
],
[
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0.25
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[
0.33734... | {
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"c": 8.831228256225586,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 182 | Al5Mo | hard_negative | false | null | 0 | 0 | -0.276002 | true | [
"metallic"
] | null |
mp-9761 | [
"O",
"Re"
] | [
75,
75,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
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0.3333333432674408,
0.75
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[
0,
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0
],
[
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0,
0.5
],
[
0,
0.6269276738166809,
0.5
],
[
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0,
0
]... | {
"a": 4.867672443389893,
"b": 4.867672443389893,
"c": 4.468599796295166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 182 | ReO3 | hard_negative | false | null | 0 | 0.106826 | -2.027663 | true | [
"oxide",
"metallic"
] | null |
mp-1182980 | [
"Ag",
"I"
] | [
47,
53
] | 2 | 2 | [
[
0,
0,
0.9975069761276245
],
[
0,
0,
0.6724929809570312
]
] | {
"a": 10.358830451965332,
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"c": 7.883519172668457,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 183 | AgI | general_inorganic | false | null | 1.8797 | 0.823621 | 0.355861 | false | [
"halide"
] | null |
mp-1216890 | [
"Ti",
"Ni"
] | [
22,
22,
22,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0.7243469953536987
],
[
0.6666666865348816,
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],
[
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],
[
0,
0,
0.21423399448394775
],
[
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0.65346... | {
"a": 4.503831386566162,
"b": 4.503831386566162,
"c": 4.7551422119140625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 183 | TiNi | hard_negative | false | null | 0 | 0.29646 | -0.099395 | true | [
"metallic"
] | null |
mp-1227946 | [
"Ga",
"Ba"
] | [
56,
31,
31
] | 3 | 2 | [
[
0,
0,
0.9967861175537109
],
[
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],
[
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]
] | {
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"c": 5.112518787384033,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 183 | BaGa2 | hard_negative | false | null | 0 | 0.001087 | -0.462223 | true | [
"metallic"
] | null |
mp-680343 | [
"Te",
"Ta"
] | [
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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73,
73,
73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 136 | 2 | [
[
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],
[
0.7145899534225464,
0.2854100167751312,
0.7180964946746826
],
[
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0,
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],
[
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0.5718089938163757,
0.6773894429206848
],
[
0.42534196376800537,... | {
"a": 19.571184158325195,
"b": 19.571184158325195,
"c": 10.700234413146973,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 183 | Ta21Te13 | hard_negative | false | null | 0 | 0 | -0.407816 | true | [
"metallic"
] | null |
mp-1101228 | [
"F",
"V"
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 22 | 2 | [
[
0,
0,
0.8552420139312744
],
[
0,
0,
0.6518480181694031
],
[
0,
0,
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],
[
0,
0,
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],
[
0.704945981502533,
0.704945981502533,
0.09351500123739243
],
[
0,
0.704945981502533,
0.59351497888565... | {
"a": 5.159482002258301,
"b": 5.159482002258301,
"c": 14.418455123901367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | V2F9 | general_inorganic | false | null | 0.6412 | 0.065016 | -2.865299 | false | [
"halide"
] | null |
mp-1105976 | [
"Li",
"B"
] | [
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3,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0,
0,
0.5841550230979919
],
[
0,
0,
0.08415500074625015
],
[
0.37152498960494995,
0,
0.3125059902667999
],
[
0.62847501039505,
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],
[
0,
0.37152498960494995,
0.3125059902667999
],
[
0.62847501039... | {
"a": 5.742147922515869,
"b": 5.742147922515869,
"c": 5.011922836303711,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | LiB9 | hard_negative | true | 2 | 0 | 0.130889 | 0.016677 | true | [
"li",
"metallic"
] | null |
mp-1190632 | [
"N",
"Na"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0,
0,
0.20549200475215912
],
[
0,
0,
0.7054920196533203
],
[
0.6666666865348816,
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],
[
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],
[
0.3333333432674408,
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0.76681... | {
"a": 7.725874900817871,
"b": 7.725874900817871,
"c": 7.797623157501221,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Na3N | hard_negative | false | null | 0 | 0.263196 | 0.207542 | true | [
"metallic"
] | null |
mp-1193566 | [
"S",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0,
0,
0.9551380276679993
],
[
0,
0,
0.4551379978656769
],
[
0,
0,
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],
[
0,
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],
[
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],
[
0.6666666865348816,
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... | {
"a": 6.810102462768555,
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"c": 18.555822372436523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Tm2S3 | general_inorganic | false | null | 2.4261 | 0.052717 | -2.32834 | false | [
"sulfide"
] | null |
mp-1193977 | [
"S",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0,
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],
[
0,
0,
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],
[
0,
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],
[
0,
0,
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],
[
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],
[
0.6666666865348816,
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... | {
"a": 6.707820415496826,
"b": 6.707820415496826,
"c": 18.354122161865234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Lu2S3 | general_inorganic | false | null | 2.4062 | 0.038571 | -2.315473 | false | [
"sulfide"
] | null |
mp-1200317 | [
"Ni",
"Ge"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 42 | 2 | [
[
0,
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],
[
0,
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],
[
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],
[
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],
[
0.6666666865348816,
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0.4298052... | {
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"c": 12.243535995483398,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Ni5Ge2 | hard_negative | false | null | 0 | 0.01521 | -0.239459 | true | [
"metallic"
] | null |
mp-1200923 | [
"P",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
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28,
28,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 42 | 2 | [
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[
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],
[
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[
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],
[
0.3333333432674408,
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0.9368709... | {
"a": 6.547393321990967,
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"c": 12.239601135253906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Ni5P2 | hard_negative | false | null | 0.0113 | 0.01676 | -0.445638 | false | null | null |
mp-1214686 | [
"As",
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] | [
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33,
33,
33,
33,
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33,
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46,
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46,
46,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 42 | 2 | [
[
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[
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[
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],
[
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0.05288992077112198
... | {
"a": 7.353686332702637,
"b": 7.353686332702637,
"c": 13.81772518157959,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | As2Pd5 | hard_negative | false | null | 0 | 0.017197 | -0.350294 | true | [
"metallic"
] | null |
mp-1330336 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.3322409987449646,
0.0033400000538676977
],
[
0.6677590012550354,
0,
0.5033400058746338
],
[
0.3322409987449646,
0.3322409987449646,
0.5033400058746338
],
[
0.6677590012550354,
0.6677590012550354,
0.0033400000538676977
],
[
0.3322409987449646... | {
"a": 6.121959686279297,
"b": 6.121959686279297,
"c": 11.277705192565918,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | WO3 | hard_negative | false | null | 0 | 1.218256 | -0.972604 | true | [
"oxide",
"metallic"
] | null |
mp-1330490 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.34388700127601624,
0.002366000087931752
],
[
0.6561130285263062,
0,
0.5023660063743591
],
[
0.34388700127601624,
0.34388700127601624,
0.5023660063743591
],
[
0.6561130285263062,
0.6561130285263062,
0.002366000087931752
],
[
0.343887001276016... | {
"a": 5.702983379364014,
"b": 5.702983379364014,
"c": 11.070155143737793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | CrO3 | hard_negative | false | null | 0 | 0.785475 | -0.771902 | true | [
"oxide",
"metallic"
] | null |
mp-1337236 | [
"O",
"Te"
] | [
52,
52,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.3305099904537201,
0.0024210000410676003
],
[
0.6694899797439575,
0,
0.5024210214614868
],
[
0.3305099904537201,
0.3305099904537201,
0.5024210214614868
],
[
0.6694899797439575,
0.6694899797439575,
0.0024210000410676003
],
[
0.3305099904537201... | {
"a": 6.474425792694092,
"b": 6.474425792694092,
"c": 11.346960067749023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | TeO3 | general_inorganic | false | null | 0.5688 | 0.697542 | -0.644139 | false | [
"oxide"
] | null |
mp-1369275 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.33395200967788696,
0.003240999998524785
],
[
0.666047990322113,
0,
0.5032410025596619
],
[
0.33395200967788696,
0.33395200967788696,
0.5032410025596619
],
[
0.666047990322113,
0.666047990322113,
0.003240999998524785
],
[
0.33395200967788696,... | {
"a": 6.096099853515625,
"b": 6.096099853515625,
"c": 11.205456733703613,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | MoO3 | hard_negative | false | null | 0 | 0.958321 | -0.966321 | true | [
"oxide",
"metallic"
] | null |
mp-16316 | [
"Co",
"As"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 42 | 2 | [
[
0,
0,
0.44714298844337463
],
[
0,
0,
0.947143018245697
],
[
0.6666666865348816,
0.3333333432674408,
0.5858259797096252
],
[
0.3333333432674408,
0.6666666865348816,
0.08582600206136703
],
[
0.6666666865348816,
0.3333333432674408,
0.0858260... | {
"a": 6.786799907684326,
"b": 6.786799907684326,
"c": 12.379380226135254,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Co5As2 | hard_negative | false | null | 0 | 0.068809 | -0.055527 | true | [
"metallic"
] | null |
mp-17783 | [
"Mg",
"Au"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
79,
79,
79,
79,
79,
79
] | 24 | 2 | [
[
0.37527137994766235,
0,
0.9259284138679504
],
[
0.37527137994766235,
0.37527137994766235,
0.4259284436702728
],
[
0,
0.6247286200523376,
0.4259284436702728
],
[
0,
0.37527137994766235,
0.9259284138679504
],
[
0.6247286200523376,
0.62472862005... | {
"a": 8.028053283691406,
"b": 8.028053283691406,
"c": 8.509306907653809,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Mg3Au | hard_negative | false | null | 0 | 0 | -0.39261 | true | [
"metallic"
] | null |
mp-18299 | [
"F",
"U"
] | [
92,
92,
92,
92,
92,
92,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.3292698860168457,
0,
0.748128354549408
],
[
0.3292698860168457,
0.3292698860168457,
0.24812838435173035
],
[
0,
0.6707301139831543,
0.24812838435173035
],
[
0,
0.3292698860168457,
0.748128354549408
],
[
0.6707301139831543,
0.670730113983154... | {
"a": 7.125658988952637,
"b": 7.125658988952637,
"c": 7.339466571807861,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | UF3 | general_inorganic | false | null | 0.2155 | 0 | -3.992618 | false | [
"halide"
] | null |
mp-18511 | [
"F",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0,
0.3255755305290222,
0.253168523311615
],
[
0.6744244694709778,
0,
0.753168523311615
],
[
0.3255755305290222,
0.3255755305290222,
0.753168523311615
],
[
0.6744244694709778,
0.6744244694709778,
0.253168523311615
],
[
0.3255755305290222,
0,
... | {
"a": 6.999573230743408,
"b": 6.999573230743408,
"c": 7.204491138458252,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | NdF3 | general_inorganic | false | null | 7.8031 | 0.001485 | -4.450881 | false | [
"halide"
] | null |
mp-18707 | [
"Mg",
"Pt"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0,
0,
0.32401755452156067
],
[
0,
0,
0.8240175247192383
],
[
0.3333333432674408,
0.6666666865348816,
0.2144189029932022
],
[
0.6666666865348816,
0.3333333432674408,
0.714418888092041
],
[
0.3333333432674408,
0.6666666865348816,
0.71441888... | {
"a": 7.896169185638428,
"b": 7.896169185638428,
"c": 8.331832885742188,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Mg3Pt | hard_negative | false | null | 0 | 0 | -0.561763 | true | [
"metallic"
] | null |
mp-18712 | [
"Mg",
"Pd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
46,
46,
46,
46,
46,
46
] | 24 | 2 | [
[
0,
0,
0.49726274609565735
],
[
0,
0,
0.997262716293335
],
[
0.6666666865348816,
0.3333333432674408,
0.11506456881761551
],
[
0.3333333432674408,
0.6666666865348816,
0.6150645613670349
],
[
0.6666666865348816,
0.3333333432674408,
0.6150645... | {
"a": 8.010390281677246,
"b": 8.010390281677246,
"c": 8.275360107421875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Mg3Pd | hard_negative | false | null | 0 | 0 | -0.398732 | true | [
"metallic"
] | null |
mp-30370 | [
"Cd",
"Au"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
79,
79,
79,
79,
79,
79
] | 24 | 2 | [
[
0.6338506937026978,
0,
0.9222325682640076
],
[
0.6338506937026978,
0.6338506937026978,
0.4222325384616852
],
[
0,
0.36614927649497986,
0.4222325384616852
],
[
0,
0.6338506937026978,
0.9222325682640076
],
[
0.36614927649497986,
0.3661492764949... | {
"a": 8.195764541625977,
"b": 8.195764541625977,
"c": 8.63507080078125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Cd3Au | hard_negative | false | null | 0 | 0 | -0.159891 | true | [
"metallic"
] | null |
mp-31286 | [
"K",
"Bi"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
83,
83,
83,
83,
83,
83
] | 24 | 2 | [
[
0,
0,
0.7847472429275513
],
[
0,
0,
0.28474727272987366
],
[
0.6666666865348816,
0.3333333432674408,
0.2307998389005661
],
[
0.3333333432674408,
0.6666666865348816,
0.7307998538017273
],
[
0.6666666865348816,
0.3333333432674408,
0.7307998... | {
"a": 10.721348762512207,
"b": 10.721348762512207,
"c": 10.97527027130127,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | K3Bi | hard_negative | false | null | 0.0247 | 0 | -0.501223 | false | null | null |
mp-3216237 | [
"S",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0,
0,
0.8431586027145386
],
[
0.6666666865348816,
0.3333333432674408,
0.7079216241836548
],
[
0.3333333432674408,
0.6666666865348816,
0.5091115236282349
],
[
0.3333333432674408,
0.6666666865348816,
0.7079216241836548
],
[
0.6666666865348816,
... | {
"a": 6.747389316558838,
"b": 6.747389316558838,
"c": 18.38679313659668,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Yb2S3 | general_inorganic | false | null | 2.8164 | 0.001944 | -2.329749 | false | [
"sulfide"
] | null |
mp-542220 | [
"As",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
33,
33,
33,
33,
33,
33
] | 24 | 2 | [
[
0.6295287609100342,
0,
0.5098390579223633
],
[
0.6295287609100342,
0.6295287609100342,
0.009839080274105072
],
[
0,
0.3704712390899658,
0.009839080274105072
],
[
0,
0.6295287609100342,
0.5098390579223633
],
[
0.3704712390899658,
0.37047123908... | {
"a": 10.858302116394043,
"b": 10.858302116394043,
"c": 11.292173385620117,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Cs3As | hard_negative | false | null | 0 | 0 | -0.215696 | true | [
"metallic"
] | null |
mp-542429 | [
"Mg",
"Rh"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
0,
0,
0.3154197037220001
],
[
0,
0,
0.8154196739196777
],
[
0.3333333432674408,
0.6666666865348816,
0.20288273692131042
],
[
0.6666666865348816,
0.3333333432674408,
0.702882707118988
],
[
0.3333333432674408,
0.6666666865348816,
0.70288270... | {
"a": 7.883285999298096,
"b": 7.883285999298096,
"c": 8.207113265991211,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Mg3Rh | hard_negative | false | null | 0 | 0 | -0.330331 | true | [
"metallic"
] | null |
mp-568419 | [
"Mg",
"Ir"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0.3695274293422699,
0,
0.9112924933433533
],
[
0.3333333432674408,
0.6666666865348816,
0.6996122002601624
],
[
0,
0,
0.8065943717956543
],
[
0,
0.3695274293422699,
0.9112924933433533
],
[
0.6666666865348816,
0.3333333432674408,
0.19961223... | {
"a": 7.8581156730651855,
"b": 7.8581156730651855,
"c": 8.171675682067871,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Mg3Ir | hard_negative | false | null | 0 | 0 | -0.321416 | true | [
"metallic"
] | null |
mp-569451 | [
"Pd",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 42 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.2899223566055298
],
[
0.3333333432674408,
0.6666666865348816,
0.7899223566055298
],
[
0.3310542106628418,
0.3310542106628418,
0.016903050243854523
],
[
0,
0.6689457893371582,
0.016903050243854523
],
[
0,
... | {
"a": 7.665940284729004,
"b": 7.665940284729004,
"c": 14.032085418701172,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Sb2Pd5 | hard_negative | false | null | 0 | 0.001126 | -0.446074 | true | [
"metallic"
] | null |
mp-655 | [
"Na",
"As"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
33,
33,
33,
33,
33,
33
] | 24 | 2 | [
[
0,
0,
0.792315661907196
],
[
0,
0,
0.29231563210487366
],
[
0.6666666865348816,
0.3333333432674408,
0.2284047156572342
],
[
0.3333333432674408,
0.6666666865348816,
0.728404700756073
],
[
0.6666666865348816,
0.3333333432674408,
0.728404700... | {
"a": 8.722957611083984,
"b": 8.722957611083984,
"c": 8.937734603881836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 185 | Na3As | hard_negative | false | null | 0.064 | 0 | -0.552974 | false | null | null |
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