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-1525363 | [
"Ca",
"Sb"
] | [
20,
20,
20,
20,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0,
0.3929658532142639,
0.25
],
[
0,
0.6070341467857361,
0.75
],
[
0.5,
0.8929658532142639,
0.25
],
[
0.5,
0.10703414678573608,
0.75
],
[
0.5,
0.25694167613983154,
0.25
],
[
0.5,
0.7430583238601685,
0.75
],
[
0.5,
... | {
"a": 4.637160301208496,
"b": 17.372516632080078,
"c": 4.2711944580078125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CaSb2 | hard_negative | false | null | 0 | 0.008186 | -0.732512 | true | [
"metallic"
] | null |
mp-1536913 | [
"H",
"F"
] | [
1,
1,
1,
1,
9,
9,
9,
9
] | 8 | 2 | [
[
0.5,
0.9282714128494263,
0.75
],
[
0.5,
0.07172857224941254,
0.25
],
[
0,
0.42827144265174866,
0.75
],
[
0,
0.5717285871505737,
0.25
],
[
0.5,
0.14456325769424438,
0.75
],
[
0.5,
0.8554367423057556,
0.25
],
[
0,
... | {
"a": 2.8879642486572266,
"b": 4.381159782409668,
"c": 5.392039775848389,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HF | general_inorganic | false | null | 6.9766 | 0 | -1.723254 | false | [
"halide"
] | null |
mp-1545421 | [
"Mn",
"Co"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
27,
27,
27,
27
] | 16 | 2 | [
[
0.5,
0.14564482867717743,
0.25
],
[
0.7473251819610596,
0.38760197162628174,
0.25
],
[
0.25267478823661804,
0.38760197162628174,
0.25
],
[
0.5,
0.8543551564216614,
0.75
],
[
0.25267478823661804,
0.6123980283737183,
0.75
],
[
0.747... | {
"a": 5.605059623718262,
"b": 8.613687515258789,
"c": 4.278629302978516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mn3Co | hard_negative | false | null | 0 | 0 | -0.213752 | true | [
"metallic"
] | null |
mp-1546120 | [
"Sb",
"Eu"
] | [
63,
63,
63,
63,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0.5,
0.39249762892723083,
0.25
],
[
0.5,
0.6075024008750916,
0.75
],
[
0,
0.8924975991249084,
0.25
],
[
0,
0.10750237852334976,
0.75
],
[
0,
0.5565535426139832,
0.25
],
[
0,
0.44344645738601685,
0.75
],
[
0,
0.... | {
"a": 4.650156497955322,
"b": 17.398597717285156,
"c": 4.360816955566406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | EuSb2 | hard_negative | false | null | 0 | 0.002634 | -0.840413 | true | [
"metallic"
] | null |
mp-1563 | [
"Si",
"Ca"
] | [
20,
20,
20,
20,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0.8614856600761414,
0.25
],
[
0.5,
0.6385143399238586,
0.75
],
[
0.5,
0.36148563027381897,
0.25
],
[
0,
0.13851435482501984,
0.75
],
[
0,
0.5684475898742676,
0.25
],
[
0.5,
0.9315524101257324,
0.75
],
[
0.5,
... | {
"a": 4.554955005645752,
"b": 10.691343307495117,
"c": 3.9053962230682373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CaSi | hard_negative | false | null | 0 | 0 | -0.601125 | true | [
"metallic"
] | null |
mp-15671 | [
"B",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
5,
5,
5,
5
] | 16 | 2 | [
[
0.5,
0.36631056666374207,
0.4352026581764221
],
[
0,
0.13368941843509674,
0.5647973418235779
],
[
0,
0.4239310324192047,
0.75
],
[
0.5,
0.07606897503137589,
0.25
],
[
0.5,
0.36631056666374207,
0.06479734182357788
],
[
0,
0.133... | {
"a": 2.904801607131958,
"b": 9.353275299072266,
"c": 7.3049540519714355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Re3B | hard_negative | false | null | 0 | 0 | -0.212903 | true | [
"metallic"
] | null |
mp-16342 | [
"Ge",
"Ho"
] | [
67,
67,
67,
67,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0.8617458939552307,
0.25
],
[
0.5,
0.6382541060447693,
0.75
],
[
0.5,
0.3617458939552307,
0.25
],
[
0,
0.1382541060447693,
0.75
],
[
0,
0.5855057239532471,
0.25
],
[
0.5,
0.9144942760467529,
0.75
],
[
0.5,
0... | {
"a": 4.238267421722412,
"b": 10.629746437072754,
"c": 3.927610397338867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HoGe | hard_negative | false | null | 0 | 0 | -0.854372 | true | [
"metallic"
] | null |
mp-16372 | [
"Ge",
"Th"
] | [
90,
90,
90,
90,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0.390234112739563,
0.25
],
[
0,
0.10976587235927582,
0.75
],
[
0,
0.890234112739563,
0.25
],
[
0.5,
0.609765887260437,
0.75
],
[
0.5,
0.04637239873409271,
0.25
],
[
0,
0.4536275863647461,
0.75
],
[
0.5,
0.... | {
"a": 4.143707275390625,
"b": 17.107912063598633,
"c": 3.9855170249938965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ThGe2 | hard_negative | false | null | 0 | 0.025636 | -0.652599 | true | [
"metallic"
] | null |
mp-16373 | [
"Ge",
"U"
] | [
92,
92,
92,
92,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0.3999139964580536,
0.75
],
[
0,
0.10008600354194641,
0.25
],
[
0,
0.899914026260376,
0.75
],
[
0.5,
0.600085973739624,
0.25
],
[
0.5,
0.060812998563051224,
0.75
],
[
0,
0.4391869902610779,
0.25
],
[
0.5,
... | {
"a": 4.18228816986084,
"b": 14.964393615722656,
"c": 3.978158950805664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | UGe2 | hard_negative | false | null | 0 | 0.110716 | -0.285533 | true | [
"metallic"
] | null |
mp-16528 | [
"Al",
"Re"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
75,
75,
75,
75
] | 28 | 2 | [
[
0.5,
0.824624240398407,
0
],
[
0.5,
0.17537574470043182,
0.5
],
[
0.5,
0.17537574470043182,
0
],
[
0.5,
0.824624240398407,
0.5
],
[
0.1324397325515747,
0,
0.6003164649009705
],
[
0.8675602674484253,
0,
0.10031647980213165
... | {
"a": 6.564688682556152,
"b": 7.571600437164307,
"c": 9.004305839538574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Al6Re | hard_negative | false | null | 0 | 0.013231 | -0.230099 | true | [
"metallic"
] | null |
mp-16529 | [
"Al",
"Ru"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
44,
44,
44,
44
] | 28 | 2 | [
[
0.5,
0.8190149068832397,
0
],
[
0.5,
0.18098512291908264,
0.5
],
[
0.5,
0.18098512291908264,
0
],
[
0.5,
0.8190149068832397,
0.5
],
[
0.14280059933662415,
0,
0.09841013699769974
],
[
0.8571993708610535,
0,
0.59841012954711... | {
"a": 6.520256042480469,
"b": 7.459543228149414,
"c": 8.913004875183105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Al6Ru | hard_negative | false | null | 0 | 0 | -0.353181 | true | [
"metallic"
] | null |
mp-16718 | [
"Al",
"Tc"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
43,
43,
43,
43
] | 28 | 2 | [
[
0.5,
0.8242193460464478,
0
],
[
0.5,
0.17578065395355225,
0.5
],
[
0.5,
0.17578065395355225,
0
],
[
0.5,
0.8242193460464478,
0.5
],
[
0.1343720704317093,
0,
0.6006224751472473
],
[
0.8656279444694519,
0,
0.1006224974989891... | {
"a": 6.536069393157959,
"b": 7.570896625518799,
"c": 8.977178573608398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Al6Tc | hard_negative | false | null | 0 | 0.016028 | -0.286406 | true | [
"metallic"
] | null |
mp-1675 | [
"Ge",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 28 | 2 | [
[
0.5,
0.45308616757392883,
0.25
],
[
0,
0.04691382870078087,
0.75
],
[
0,
0.33133605122566223,
0.5964688062667847
],
[
0.5,
0.16866393387317657,
0.4035312235355377
],
[
0.5,
0.16866393387317657,
0.09646879136562347
],
[
0,
0.33... | {
"a": 4.035653591156006,
"b": 10.579622268676758,
"c": 14.161712646484375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ho3Ge4 | hard_negative | false | null | 0 | 0 | -0.772105 | true | [
"metallic"
] | null |
mp-16770 | [
"Ca",
"Ag"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 36 | 2 | [
[
0.32255280017852783,
0,
0.11423095315694809
],
[
0.6774471998214722,
0,
0.6142309308052063
],
[
0.32255280017852783,
0,
0.3857690393924713
],
[
0.6774471998214722,
0,
0.8857690691947937
],
[
0.8225528001785278,
0.5,
0.11423095315694809
... | {
"a": 5.530868053436279,
"b": 9.470261573791504,
"c": 14.090030670166016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ca2Ag7 | hard_negative | false | null | 0 | 0 | -0.220754 | true | [
"metallic"
] | null |
mp-1698 | [
"Sr",
"Sn"
] | [
38,
38,
38,
38,
50,
50,
50,
50
] | 8 | 2 | [
[
0.5,
0.365171879529953,
0.25
],
[
0,
0.134828120470047,
0.75
],
[
0,
0.8651719093322754,
0.25
],
[
0.5,
0.6348280906677246,
0.75
],
[
0.5,
0.07839354872703552,
0.25
],
[
0,
0.4216064512729645,
0.75
],
[
0,
0.57... | {
"a": 5.090356826782227,
"b": 12.057125091552734,
"c": 4.557193279266357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SrSn | hard_negative | false | null | 0 | 0 | -0.779094 | true | [
"metallic"
] | null |
mp-1711 | [
"Ge",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 28 | 2 | [
[
0,
0.3312412202358246,
0.5966805815696716
],
[
0.5,
0.1687587946653366,
0.40331944823265076
],
[
0.5,
0.1687587946653366,
0.09668055921792984
],
[
0,
0.3312412202358246,
0.9033194184303284
],
[
0.5,
0.4525257349014282,
0.25
],
[
0... | {
"a": 4.015289783477783,
"b": 10.535289764404297,
"c": 14.110807418823242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Er3Ge4 | hard_negative | false | null | 0 | 0 | -0.768253 | true | [
"metallic"
] | null |
mp-173 | [
"Al",
"Mn"
] | [
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 28 | 2 | [
[
0.5414837598800659,
0,
0.75
],
[
0.4585162401199341,
0,
0.25
],
[
0.04148375988006592,
0.5,
0.75
],
[
0.9585162401199341,
0.5,
0.25
],
[
0.21275077760219574,
0.8164514899253845,
0.75
],
[
0.7872492074966431,
0.1835484802722931... | {
"a": 6.384094715118408,
"b": 7.462754726409912,
"c": 8.75733757019043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MnAl6 | hard_negative | false | null | 0 | 0 | -0.173698 | true | [
"metallic"
] | null |
mp-1730 | [
"Ge",
"Ba"
] | [
56,
56,
56,
56,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0.8624451160430908,
0.25
],
[
0.5,
0.6375548839569092,
0.75
],
[
0.5,
0.36244508624076843,
0.25
],
[
0,
0.13755489885807037,
0.75
],
[
0,
0.5633314251899719,
0.25
],
[
0.5,
0.9366685748100281,
0.75
],
[
0.5,
... | {
"a": 5.0890936851501465,
"b": 12.149491310119629,
"c": 4.329012393951416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BaGe | hard_negative | false | null | 0 | 0 | -0.596226 | true | [
"metallic"
] | null |
mp-17381 | [
"Ge",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 28 | 2 | [
[
0.5,
0.4541267156600952,
0.25
],
[
0,
0.04587326943874359,
0.75
],
[
0,
0.33068838715553284,
0.5964030623435974
],
[
0.5,
0.16931159794330597,
0.4035969376564026
],
[
0.5,
0.16931159794330597,
0.09640304744243622
],
[
0,
0.330... | {
"a": 4.0722575187683105,
"b": 10.666718482971191,
"c": 14.265788078308105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Y3Ge4 | hard_negative | false | null | 0 | 0 | -0.86957 | true | [
"metallic"
] | null |
mp-178 | [
"Al",
"Th"
] | [
90,
90,
90,
90,
13,
13,
13,
13
] | 8 | 2 | [
[
0,
0.14427508413791656,
0.75
],
[
0.5,
0.35572493076324463,
0.25
],
[
0.5,
0.6442750692367554,
0.75
],
[
0,
0.8557249307632446,
0.25
],
[
0,
0.43025851249694824,
0.75
],
[
0.5,
0.06974148750305176,
0.25
],
[
0.5,
... | {
"a": 4.464366912841797,
"b": 11.480655670166016,
"c": 4.209367275238037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ThAl | hard_negative | false | null | 0 | 0.015145 | -0.370703 | true | [
"metallic"
] | null |
mp-18192 | [
"Sr",
"Sn"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 2 | [
[
0.14824390411376953,
0,
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[
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[
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[
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[
0.5,
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0
],
[
0.5,
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0.5
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[
0.6482439041137... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Sr3Sn5 | hard_negative | false | null | 0 | 0 | -0.616793 | true | [
"metallic"
] | null |
mp-18636 | [
"Sn",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
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50,
50,
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 2 | [
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0
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[
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0.706831... | {
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"c": 11.255989074707031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ba3Sn5 | hard_negative | false | null | 0 | 0 | -0.625946 | true | [
"metallic"
] | null |
mp-18680 | [
"S",
"Tm"
] | [
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69,
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69,
69,
69,
69,
69,
69,
69,
69,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 76 | 2 | [
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[
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"c": 34.93992614746094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Tm8S11 | hard_negative | false | null | 0 | 0.011023 | -2.346298 | true | [
"sulfide",
"metallic"
] | null |
mp-1978272 | [
"Fe",
"Se"
] | [
26,
26,
26,
26,
34,
34,
34,
34
] | 8 | 2 | [
[
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[
0,
... | {
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"c": 4.40127420425415,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | FeSe | hard_negative | false | null | 0 | 0.250554 | -0.257364 | true | [
"metallic"
] | null |
mp-19918 | [
"Ge",
"Gd"
] | [
64,
64,
64,
64,
32,
32,
32,
32
] | 8 | 2 | [
[
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[
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0.... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | GdGe | hard_negative | false | null | 0 | 0 | -0.857117 | true | [
"metallic"
] | null |
mp-19937 | [
"Si",
"Np"
] | [
93,
93,
93,
93,
93,
93,
93,
93,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
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[
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[
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[
0.5,
0... | {
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"c": 6.376021862030029,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NpSi | hard_negative | false | null | 0 | 0.034404 | -0.391938 | true | [
"metallic"
] | null |
mp-20021 | [
"Sn",
"Dy"
] | [
66,
66,
66,
66,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
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[
0.5,
... | {
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"c": 4.314448833465576,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | DySn2 | hard_negative | false | null | 0 | 0 | -0.585052 | true | [
"metallic"
] | null |
mp-20122 | [
"Ge",
"Dy"
] | [
66,
66,
66,
66,
32,
32,
32,
32
] | 8 | 2 | [
[
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[
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[
0,
... | {
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"c": 3.9410483837127686,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | DyGe | hard_negative | false | null | 0 | 0 | -0.975905 | true | [
"metallic"
] | null |
mp-20136 | [
"Ba",
"Pb"
] | [
56,
56,
56,
56,
82,
82,
82,
82
] | 8 | 2 | [
[
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[
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[
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[
0,
0.42... | {
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"b": 12.788217544555664,
"c": 4.894682884216309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BaPb | hard_negative | false | null | 0 | 0 | -0.588222 | true | [
"metallic"
] | null |
mp-2017103 | [
"Mn",
"Ir"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
77,
77,
77,
77
] | 16 | 2 | [
[
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[
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[
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[
0.24659... | {
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"b": 9.497822761535645,
"c": 4.41361141204834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mn3Ir | hard_negative | false | null | 0 | 0 | -0.435371 | true | [
"metallic"
] | null |
mp-2017973 | [
"V",
"Sn"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
50,
50,
50,
50
] | 16 | 2 | [
[
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[
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[
0.7174382... | {
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"b": 9.98252010345459,
"c": 4.531177043914795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | V3Sn | hard_negative | false | null | 0 | 0.009047 | -0.09159 | true | [
"metallic"
] | null |
mp-2018976 | [
"Cu",
"Zr"
] | [
40,
40,
40,
40,
29,
29,
29,
29
] | 8 | 2 | [
[
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[
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[
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[
0.5,
0.0686... | {
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"c": 4.108071327209473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZrCu | hard_negative | false | null | 0 | 0.029555 | -0.138376 | true | [
"metallic"
] | null |
mp-20253 | [
"In",
"Sb"
] | [
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49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
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[
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[
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[
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[
0.5,
0.... | {
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"b": 6.357195854187012,
"c": 18.01654815673828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | InSb | hard_negative | false | null | 0 | 0.121153 | -0.116869 | true | [
"metallic"
] | null |
mp-2026160 | [
"Fe",
"Re"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
75,
75,
75,
75
] | 16 | 2 | [
[
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[
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[
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[
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[
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[
0.2553320... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Fe3Re | hard_negative | false | null | 0 | 0.215901 | 0.215901 | true | [
"metallic"
] | null |
mp-20353 | [
"Ga",
"Gd"
] | [
64,
64,
64,
64,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
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[
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[
0.5,
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[
0.5,
... | {
"a": 4.254383563995361,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | GdGa | hard_negative | false | null | 0 | 0 | -0.631127 | true | [
"metallic"
] | null |
mp-2038579 | [
"F",
"Ce"
] | [
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58,
58,
58,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
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[
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[
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[
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[
0,
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],
[
0,
0.3324623703956604,
0.079994753003... | {
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"c": 7.271488666534424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CeF3 | general_inorganic | false | null | 0.9484 | 0 | -4.389466 | false | [
"halide"
] | null |
mp-20439 | [
"Al",
"Ce"
] | [
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58,
58,
58,
58,
58,
58,
58,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
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[
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[
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],
[
0.6792210936546326,
0.6905540227890015... | {
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"b": 9.413451194763184,
"c": 5.384857177734375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CeAl | hard_negative | false | null | 0 | 0.004313 | -0.391205 | true | [
"metallic"
] | null |
mp-2047851 | [
"Al",
"Np"
] | [
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93,
93,
93,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
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[
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[
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[
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[
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],
[
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],... | {
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"c": 4.63661527633667,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NpAl3 | hard_negative | false | null | 0 | 0 | -0.358151 | true | [
"metallic"
] | null |
mp-2049185 | [
"B",
"Pt"
] | [
5,
5,
5,
5,
78,
78,
78,
78,
78,
78,
78,
78
] | 12 | 2 | [
[
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[
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[
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[
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[
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],
[
0.5,
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0.6160975... | {
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"c": 10.349836349487305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BPt2 | hard_negative | false | null | 0 | 0 | -0.205257 | true | [
"metallic"
] | null |
mp-20576 | [
"Ge",
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] | [
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32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 20 | 2 | [
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[
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[
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[
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[
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[
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],
[
0.5,
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... | {
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"c": 7.584686756134033,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ge2Pt3 | hard_negative | false | null | 0 | 0.004767 | -0.451518 | true | [
"metallic"
] | null |
mp-20712 | [
"Ge",
"Eu"
] | [
63,
63,
63,
63,
32,
32,
32,
32
] | 8 | 2 | [
[
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[
0.5,
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[
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[
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[
0.5,
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],
[
0.5,
0... | {
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"b": 11.185888290405273,
"c": 4.065190315246582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | EuGe | hard_negative | false | null | 0 | 0 | -0.808012 | true | [
"metallic"
] | null |
mp-21093 | [
"Sr",
"Pb"
] | [
38,
38,
38,
38,
82,
82,
82,
82
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
0,
0... | {
"a": 5.110611438751221,
"b": 12.236308097839355,
"c": 4.682877540588379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SrPb | hard_negative | false | null | 0 | 0 | -0.701182 | true | [
"metallic"
] | null |
mp-21159 | [
"Ge",
"Dy"
] | [
66,
66,
66,
66,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0.5,
0.08378832042217255,
0.25
],
[
0,
0.41621169447898865,
0.75
],
[
0,
0.5837883353233337,
0.25
],
[
0.5,
0.9162116646766663,
0.75
],
[
0,
0.1901712566614151,
0.25
],
[
0.5,
0.3098287582397461,
0.75
],
[
0,
0... | {
"a": 4.008349895477295,
"b": 20.99287986755371,
"c": 3.8923392295837402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | DyGe3 | hard_negative | false | null | 0 | 0.04412 | -0.475519 | true | [
"metallic"
] | null |
mp-21188 | [
"Ni",
"Ce"
] | [
58,
58,
58,
58,
28,
28,
28,
28
] | 8 | 2 | [
[
0.5,
0.13642561435699463,
0.25
],
[
0,
0.36357438564300537,
0.75
],
[
0,
0.6364256143569946,
0.25
],
[
0.5,
0.8635743856430054,
0.75
],
[
0.5,
0.4224945604801178,
0.25
],
[
0,
0.0775054469704628,
0.75
],
[
0,
0... | {
"a": 3.5697100162506104,
"b": 10.911136627197266,
"c": 4.1907124519348145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CeNi | hard_negative | false | null | 0 | 0 | -0.312435 | true | [
"metallic"
] | null |
mp-21245 | [
"Ce",
"Pt"
] | [
58,
58,
58,
58,
78,
78,
78,
78
] | 8 | 2 | [
[
0.5,
0.36327266693115234,
0.75
],
[
0,
0.13672731816768646,
0.25
],
[
0,
0.8632726669311523,
0.75
],
[
0.5,
0.6367273330688477,
0.25
],
[
0.5,
0.0917053371667862,
0.75
],
[
0,
0.408294677734375,
0.25
],
[
0,
0.... | {
"a": 3.9148690700531006,
"b": 11.18461799621582,
"c": 4.413692474365234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CePt | hard_negative | false | null | 0 | 0 | -1.23359 | true | [
"metallic"
] | null |
mp-21279 | [
"Si",
"Eu"
] | [
63,
63,
63,
63,
14,
14,
14,
14
] | 8 | 2 | [
[
0.5,
0.35818853974342346,
0.25
],
[
0,
0.14181147515773773,
0.75
],
[
0,
0.8581885099411011,
0.25
],
[
0.5,
0.6418114900588989,
0.75
],
[
0.5,
0.06507211178541183,
0.25
],
[
0,
0.43492788076400757,
0.75
],
[
0,
... | {
"a": 4.603638172149658,
"b": 11.093405723571777,
"c": 3.9465491771698,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | EuSi | hard_negative | false | null | 0 | 0 | -0.671324 | true | [
"metallic"
] | null |
mp-2147 | [
"Ge",
"Sr"
] | [
38,
38,
38,
38,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0.13655397295951843,
0.75
],
[
0.5,
0.36344602704048157,
0.25
],
[
0.5,
0.6365540027618408,
0.75
],
[
0,
0.8634459972381592,
0.25
],
[
0,
0.4301149547100067,
0.75
],
[
0.5,
0.06988505274057388,
0.25
],
[
0.5,
... | {
"a": 4.8232102394104,
"b": 11.382863998413086,
"c": 4.201674938201904,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SrGe | hard_negative | false | null | 0 | 0 | -0.70354 | true | [
"metallic"
] | null |
mp-2168 | [
"Se",
"Sn"
] | [
50,
50,
50,
50,
34,
34,
34,
34
] | 8 | 2 | [
[
0.5,
0.37128502130508423,
0.25
],
[
0,
0.12871497869491577,
0.75
],
[
0,
0.8712850213050842,
0.25
],
[
0.5,
0.6287149786949158,
0.75
],
[
0.5,
0.14673195779323578,
0.25
],
[
0,
0.3532680571079254,
0.75
],
[
0,
... | {
"a": 4.270659923553467,
"b": 12.048068046569824,
"c": 4.259936809539795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SnSe | general_inorganic | false | null | 0.7043 | 0.024147 | -0.4294 | false | null | null |
mp-22231 | [
"Te",
"U"
] | [
92,
92,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0.5,
0.6678615212440491,
0.75
],
[
0,
0.8321384787559509,
0.25
],
[
0,
0.16786153614521027,
0.75
],
[
0.5,
0.3321384787559509,
0.25
],
[
0,
0.7056282162666321,
0.25
],
[
0.5,
0.5753064751625061,
0.25
],
[
0.5,
... | {
"a": 4.366448402404785,
"b": 25.914945602416992,
"c": 4.459468841552734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | UTe3 | hard_negative | false | null | 0 | 0 | -0.839163 | true | [
"metallic"
] | null |
mp-2264 | [
"Ge",
"Er"
] | [
68,
68,
68,
68,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0.36180347204208374,
0.25
],
[
0.5,
0.13819651305675507,
0.75
],
[
0.5,
0.8618034720420837,
0.25
],
[
0,
0.6381965279579163,
0.75
],
[
0,
0.0862751230597496,
0.25
],
[
0.5,
0.4137248694896698,
0.75
],
[
0.5,
... | {
"a": 4.210200786590576,
"b": 10.587882995605469,
"c": 3.916635274887085,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ErGe | hard_negative | false | null | 0 | 0 | -0.852698 | true | [
"metallic"
] | null |
mp-22870 | [
"Br",
"In"
] | [
49,
49,
49,
49,
35,
35,
35,
35
] | 8 | 2 | [
[
0.5,
0.8934462666511536,
0.25
],
[
0,
0.6065537333488464,
0.75
],
[
0,
0.39344626665115356,
0.25
],
[
0.5,
0.10655373334884644,
0.75
],
[
0.5,
0.651273787021637,
0.25
],
[
0,
0.848726212978363,
0.75
],
[
0,
0.1... | {
"a": 4.58875036239624,
"b": 12.319253921508789,
"c": 4.602418899536133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | InBr | general_inorganic | false | null | 1.2571 | 0 | -0.934811 | false | [
"halide"
] | null |
mp-23202 | [
"In",
"I"
] | [
49,
49,
49,
49,
53,
53,
53,
53
] | 8 | 2 | [
[
0.5,
0.10326681286096573,
0.25
],
[
0,
0.39673319458961487,
0.75
],
[
0,
0.6032668352127075,
0.25
],
[
0.5,
0.8967331647872925,
0.75
],
[
0.5,
0.35390377044677734,
0.25
],
[
0,
0.14609624445438385,
0.75
],
[
0,
... | {
"a": 4.860243797302246,
"b": 12.865263938903809,
"c": 4.833636283874512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | InI | general_inorganic | false | null | 1.3412 | 0 | -0.652421 | false | [
"halide"
] | null |
mp-23244 | [
"I",
"U"
] | [
92,
92,
92,
92,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.5,
0.23897959291934967,
0.25
],
[
0,
0.26102039217948914,
0.75
],
[
0,
0.7389795780181885,
0.25
],
[
0.5,
0.7610204219818115,
0.75
],
[
0,
0.3497445583343506,
0.4319908618927002
],
[
0.5,
0.15025544166564941,
0.568009138... | {
"a": 4.339602947235107,
"b": 14.666956901550293,
"c": 10.097955703735352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | UI3 | hard_negative | false | null | 0 | 0 | -1.141876 | true | [
"halide",
"metallic"
] | null |
mp-2327 | [
"Ti",
"Zn"
] | [
22,
22,
22,
22,
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,
... | 68 | 2 | [
[
0.5,
0.45275628566741943,
0.75
],
[
0.5,
0.5472437143325806,
0.25
],
[
0,
0.9527562856674194,
0.75
],
[
0,
0.04724371060729027,
0.25
],
[
0.6680110692977905,
0.31391698122024536,
0.9301813244819641
],
[
0.3319889307022095,
0.6... | {
"a": 7.624342918395996,
"b": 11.25088119506836,
"c": 11.497098922729492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TiZn16 | hard_negative | false | null | 0 | 0 | -0.064307 | true | [
"metallic"
] | null |
mp-23293 | [
"Cl",
"Tb"
] | [
65,
65,
65,
65,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.5,
0.25799641013145447,
0.25
],
[
0,
0.24200358986854553,
0.75
],
[
0,
0.7579963803291321,
0.25
],
[
0.5,
0.7420036196708679,
0.75
],
[
0,
0.15068958699703217,
0.06747564673423767
],
[
0.5,
0.34931042790412903,
0.9325243... | {
"a": 3.817939043045044,
"b": 12.155251502990723,
"c": 8.530142784118652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TbCl3 | general_inorganic | false | null | 3.7966 | 0 | -2.539398 | false | [
"halide"
] | null |
mp-2349 | [
"Y",
"Cd"
] | [
39,
39,
39,
39,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0.5,
0.15799567103385925,
0.75
],
[
0.5,
0.8420043587684631,
0.25
],
[
0,
0.6579956412315369,
0.75
],
[
0,
0.34200432896614075,
0.25
],
[
0.23212188482284546,
0.08359315246343613,
0.25
],
[
0.7678781151771545,
0.91640686988830... | {
"a": 6.702312469482422,
"b": 11.308350563049316,
"c": 4.9140777587890625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YCd3 | hard_negative | false | null | 0 | 0 | -0.254545 | true | [
"metallic"
] | null |
mp-2360 | [
"Ca",
"Ge"
] | [
20,
20,
20,
20,
32,
32,
32,
32
] | 8 | 2 | [
[
0.5,
0.8638683557510376,
0.75
],
[
0,
0.6361316442489624,
0.25
],
[
0,
0.3638683557510376,
0.75
],
[
0.5,
0.1361316442489624,
0.25
],
[
0.5,
0.5754256248474121,
0.75
],
[
0,
0.9245743751525879,
0.25
],
[
0,
0.0... | {
"a": 4.558802604675293,
"b": 10.7744779586792,
"c": 4.023993492126465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CaGe | hard_negative | false | null | 0 | 0 | -0.751694 | true | [
"metallic"
] | null |
mp-2383052 | [
"O",
"W"
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.5,
0.9741050601005554,
0.75
],
[
0.5,
0.025894949212670326,
0.25
],
[
0,
0.4741050601005554,
0.75
],
[
0,
0.5258949398994446,
0.25
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0.2506664991378784,
0.7563525438308716,
... | {
"a": 5.478165626525879,
"b": 5.481504917144775,
"c": 7.697563171386719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | WO3 | general_inorganic | false | null | 1.2708 | 0.000513 | -2.190348 | false | [
"oxide"
] | null |
mp-2430 | [
"Ge",
"Zr"
] | [
40,
40,
40,
40,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0.39367029070854187,
0.25
],
[
0,
0.10632971674203873,
0.75
],
[
0,
0.8936702609062195,
0.25
],
[
0.5,
0.6063297390937805,
0.75
],
[
0.5,
0.057601649314165115,
0.25
],
[
0,
0.442398339509964,
0.75
],
[
0.5,
... | {
"a": 3.811345100402832,
"b": 15.227365493774414,
"c": 3.774338722229004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZrGe2 | hard_negative | false | null | 0 | 0 | -0.629128 | true | [
"metallic"
] | null |
mp-2450 | [
"Ca",
"Sn"
] | [
20,
20,
20,
20,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0.8666861057281494,
0.25
],
[
0.5,
0.6333138942718506,
0.75
],
[
0.5,
0.3666861057281494,
0.25
],
[
0,
0.13331389427185059,
0.75
],
[
0,
0.5843464136123657,
0.25
],
[
0.5,
0.9156535863876343,
0.75
],
[
0.5,
... | {
"a": 4.827517509460449,
"b": 11.507303237915039,
"c": 4.383209705352783,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CaSn | hard_negative | false | null | 0 | 0 | -0.648111 | true | [
"metallic"
] | null |
mp-249 | [
"Al",
"Hf"
] | [
72,
72,
72,
72,
13,
13,
13,
13
] | 8 | 2 | [
[
0.5,
0.66323322057724,
0.25
],
[
0,
0.83676677942276,
0.75
],
[
0,
0.16323323547840118,
0.25
],
[
0.5,
0.33676677942276,
0.75
],
[
0.5,
0.929623007774353,
0.25
],
[
0,
0.570376992225647,
0.75
],
[
0,
0.42962300... | {
"a": 3.2629199028015137,
"b": 10.798639297485352,
"c": 4.248263359069824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HfAl | hard_negative | false | null | 0 | 0.016356 | -0.450527 | true | [
"metallic"
] | null |
mp-25233 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0,
0.29599618911743164,
0.10432887077331543
],
[
0.5,
0.20400379598140717,
0.8956711292266846
],
[
0.5,
0.20400379598140717,
0.6043288707733154
],
[
0,
0.29599618911743164,
0.39567112922668457
],
[
0.5,
0.7959961891174316,
0.1043288707733... | {
"a": 3.5378506183624268,
"b": 10.049290657043457,
"c": 11.4429292678833,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | V2O5 | general_inorganic | false | null | 2.4212 | 0.032813 | -2.256209 | false | [
"oxide"
] | null |
mp-255 | [
"Na",
"Hg"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
80,
80,
80,
80,
80,
80,
80,
80
] | 16 | 2 | [
[
0.5,
0.6780552268028259,
0.25
],
[
0.5,
0.32194480299949646,
0.75
],
[
0.5,
0.1265653669834137,
0.25
],
[
0.5,
0.8734346032142639,
0.75
],
[
0,
0.17805521190166473,
0.25
],
[
0,
0.8219447731971741,
0.75
],
[
0,
... | {
"a": 7.13066291809082,
"b": 10.760536193847656,
"c": 5.205726623535156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NaHg | hard_negative | false | null | 0 | 0 | -0.270937 | true | [
"metallic"
] | null |
mp-2580 | [
"B",
"Nb"
] | [
41,
41,
41,
41,
5,
5,
5,
5
] | 8 | 2 | [
[
0.5,
0.6453537344932556,
0.75
],
[
0,
0.8546462655067444,
0.25
],
[
0,
0.145353764295578,
0.75
],
[
0.5,
0.354646235704422,
0.25
],
[
0.5,
0.9420133829116821,
0.75
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[
0,
0.5579866170883179,
0.25
],
[
0,
0.442... | {
"a": 3.3123881816864014,
"b": 8.78111457824707,
"c": 3.1753952503204346,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NbB | hard_negative | false | null | 0 | 0 | -0.809204 | true | [
"metallic"
] | null |
mp-260 | [
"B",
"Cr"
] | [
24,
24,
24,
24,
5,
5,
5,
5
] | 8 | 2 | [
[
0,
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0.75
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[
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0.25
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[
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0.75
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[
0,
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0.25
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[
0,
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0.75
],
[
0.5,
0.06494133174419403,
0.25
],
[
0.5,
... | {
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"b": 7.798285961151123,
"c": 2.9019505977630615,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CrB | hard_negative | false | null | 0 | 0.010096 | -0.400669 | true | [
"metallic"
] | null |
mp-2620 | [
"Si",
"Dy"
] | [
66,
66,
66,
66,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0.8593233227729797,
0.25
],
[
0.5,
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0.75
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[
0.5,
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0.25
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[
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[
0,
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0.25
],
[
0.5,
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0.75
],
[
0.5,
... | {
"a": 4.274413585662842,
"b": 10.528916358947754,
"c": 3.818657159805298,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | DySi | hard_negative | false | null | 0 | 0.003176 | -0.89845 | true | [
"metallic"
] | null |
mp-2626 | [
"Zr",
"Rh"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 32 | 2 | [
[
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[
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0.25
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[
0.5,
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],
[
0.5,
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0
],
[
0.5,
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0.5
],
[
0.5,
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0
],
[
0.0636590719223... | {
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"c": 8.634964942932129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Zr3Rh5 | hard_negative | false | null | 0 | 0 | -0.874773 | true | [
"metallic"
] | null |
mp-2661 | [
"Si",
"Sr"
] | [
38,
38,
38,
38,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
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0.25
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[
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[
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[
0,
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],
[
0,
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0.25
],
[
0.5,
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0.75
],
[
0.5,
... | {
"a": 4.828787803649902,
"b": 11.319037437438965,
"c": 4.055823802947998,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SrSi | hard_negative | false | null | 0 | 0 | -0.526847 | true | [
"metallic"
] | null |
mp-2668 | [
"Mn",
"As"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
33,
33,
33,
33
] | 16 | 2 | [
[
0,
0.9401946663856506,
0.75
],
[
0.5,
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0.25
],
[
0,
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],
[
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0.25
],
[
0.5,
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0.75
],
[
0,
0.6893377304077148,
0.25
],
[
0.5,
0... | {
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"b": 17.021780014038086,
"c": 3.8765742778778076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mn3As | hard_negative | false | null | 0 | 0.002662 | -0.129873 | true | [
"metallic"
] | null |
mp-27488 | [
"N",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
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0.75
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[
0,
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],
[
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[
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],
[
0,
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],
[
0,
0.13326... | {
"a": 3.8811450004577637,
"b": 10.277036666870117,
"c": 10.3094482421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ta3N5 | general_inorganic | false | null | 1.2141 | 0 | -1.286734 | false | null | null |
mp-27932 | [
"Li",
"Ge"
] | [
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3,
3,
3,
3,
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3,
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3,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 52 | 2 | [
[
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[
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],
[
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[
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],
[
0,
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],
[
0.5,
0.33... | {
"a": 4.407020092010498,
"b": 7.684019088745117,
"c": 23.531267166137695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Li9Ge4 | hard_negative | true | 36 | 0 | 0.003221 | -0.344726 | true | [
"li",
"metallic"
] | null |
mp-27974 | [
"Br",
"Pu"
] | [
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94,
94,
94,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
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[
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],
[
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[
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[
0,
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],
[
0.5,
0.1491478830575943,
0.5672617554... | {
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"b": 13.192605018615723,
"c": 9.199995040893555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PuBr3 | hard_negative | false | null | 0 | 0 | -1.851941 | true | [
"halide",
"metallic"
] | null |
mp-27975 | [
"Br",
"Nd"
] | [
60,
60,
60,
60,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
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[
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[
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],
[
0.5,
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0.5659800171... | {
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"b": 13.128721237182617,
"c": 9.239737510681152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NdBr3 | general_inorganic | false | null | 2.9221 | 0 | -2.31055 | false | [
"halide"
] | null |
mp-27976 | [
"Br",
"Sm"
] | [
62,
62,
62,
62,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
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[
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[
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[
0,
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[
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],
[
0,
0.14919160306453705,
0.56655764... | {
"a": 4.051745414733887,
"b": 13.175142288208008,
"c": 9.176878929138184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SmBr3 | general_inorganic | false | null | 3.016 | 0 | -2.295994 | false | [
"halide"
] | null |
mp-27978 | [
"I",
"Pu"
] | [
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94,
94,
94,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
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[
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[
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[
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[
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],
[
0.5,
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0.069050677... | {
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"b": 14.821816444396973,
"c": 9.975419044494629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PuI3 | hard_negative | false | null | 0 | 0 | -1.276164 | true | [
"halide",
"metallic"
] | null |
mp-27979 | [
"I",
"La"
] | [
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57,
57,
57,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
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[
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[
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[
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],
[
0,
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],
[
0.5,
0.14820541441440582,
0.566295742... | {
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"b": 14.62936019897461,
"c": 10.161189079284668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaI3 | general_inorganic | false | null | 2.0709 | 0 | -1.830982 | false | [
"halide"
] | null |
mp-28424 | [
"P",
"K"
] | [
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19,
19,
19,
19,
19,
19,
19,
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19,
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19,
19,
19,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 28 | 2 | [
[
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[
0,
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],
[
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[
0,
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],
[
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],
[
... | {
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"c": 14.868926048278809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | K4P3 | hard_negative | false | null | 0 | 0 | -0.50369 | true | [
"metallic"
] | null |
mp-28448 | [
"Cl",
"Dy"
] | [
66,
66,
66,
66,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0,
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[
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[
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[
0,
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[
0.5,
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],
[
0,
0.4090881943702698,
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],
[
0,
0... | {
"a": 3.7862043380737305,
"b": 12.217248916625977,
"c": 8.517478942871094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | DyCl3 | general_inorganic | false | null | 3.8954 | 0 | -2.527565 | false | [
"halide"
] | null |
mp-29141 | [
"Ge",
"Re"
] | [
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75,
75,
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75,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 40 | 2 | [
[
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[
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[
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],
[
0.5,
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],
[
0,
0.07414... | {
"a": 3.251842498779297,
"b": 9.025307655334473,
"c": 22.02290916442871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Re3Ge7 | hard_negative | false | null | 0 | 0.012617 | 0.012617 | true | [
"metallic"
] | null |
mp-29210 | [
"Li",
"Ga"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
31,
31,
31,
31
] | 12 | 2 | [
[
0,
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0.25
],
[
0.5,
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],
[
0,
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],
[
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[
0.5,
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0.25
],
[
0,
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],
[
0.5,
... | {
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"b": 9.340865135192871,
"c": 4.310019493103027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Li2Ga | hard_negative | true | 8 | 0 | 0 | -0.335746 | true | [
"li",
"metallic"
] | null |
mp-29631 | [
"Li",
"Ge"
] | [
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32,
32,
32,
32,
32,
32,
32,
32,
... | 68 | 2 | [
[
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[
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],
[
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],
[
0,
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],
... | {
"a": 4.306166172027588,
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"c": 10.522342681884766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Li11Ge6 | hard_negative | true | 44 | 0 | 0.014863 | -0.317285 | true | [
"li",
"metallic"
] | null |
mp-29667 | [
"Si",
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] | [
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28,
28,
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28,
28,
28,
28,
28,
28,
28,
28,
... | 80 | 2 | [
[
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[
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[
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[
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],
[
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],
[
0.658883273601532,
0.84810... | {
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"b": 12.101319313049316,
"c": 6.870543479919434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Si2Ni3 | hard_negative | false | null | 0 | 0.0034 | -0.499239 | true | [
"metallic"
] | null |
mp-29772 | [
"Ge",
"Y"
] | [
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39,
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39,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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] | 16 | 2 | [
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[
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[
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[
0.5,
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],
[
0,
... | {
"a": 4.023897647857666,
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"c": 3.894575595855713,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YGe3 | hard_negative | false | null | 0 | 0.049184 | -0.467695 | true | [
"metallic"
] | null |
mp-299 | [
"Se",
"Mo"
] | [
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42,
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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,
... | 80 | 2 | [
[
0.6911370158195496,
0.20955100655555725,
0.3702229857444763
],
[
0.3088630139827728,
0.7904490232467651,
0.8702229857444763
],
[
0.6911370158195496,
0.7904490232467651,
0.6297770142555237
],
[
0.3088630139827728,
0.20955100655555725,
0.1297769993543625
... | {
"a": 12.10099983215332,
"b": 13.390250205993652,
"c": 11.178949356079102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mo9Se11 | hard_negative | false | null | 0 | 0.080939 | -0.537759 | true | [
"metallic"
] | null |
mp-303 | [
"Zn",
"Ba"
] | [
56,
56,
56,
56,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24 | 2 | [
[
0.16434909403324127,
0.5,
0.25
],
[
0.8356509208679199,
0.5,
0.75
],
[
0.6643490791320801,
0,
0.25
],
[
0.3356509208679199,
0,
0.75
],
[
0,
0.20205511152744293,
0.5
],
[
0,
0.7979449033737183,
0
],
[
0.420238852500... | {
"a": 8.285028457641602,
"b": 10.794087409973145,
"c": 5.3098907470703125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BaZn5 | hard_negative | false | null | 0 | 0 | -0.221107 | true | [
"metallic"
] | null |
mp-30408 | [
"Mg",
"Au"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 64 | 2 | [
[
0.5,
0.6238688230514526,
0.5013195872306824
],
[
0,
0.8761311769485474,
0.4986804127693176
],
[
0,
0.8761311769485474,
0.0013195800129324198
],
[
0.5,
0.6238688230514526,
0.9986804127693176
],
[
0.5,
0.9593533873558044,
0.75
],
[
... | {
"a": 5.7581682205200195,
"b": 20.15460777282715,
"c": 9.519892692565918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgAu3 | hard_negative | false | null | 0 | 0.001985 | -0.39833 | true | [
"metallic"
] | null |
mp-30423 | [
"V",
"Au"
] | [
23,
23,
23,
23,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 2 | [
[
0.21834400296211243,
0,
0.25
],
[
0.78165602684021,
0,
0.75
],
[
0.71834397315979,
0.5,
0.25
],
[
0.2816559970378876,
0.5,
0.75
],
[
0.22112150490283966,
0.33856549859046936,
0.25
],
[
0.7211214900016785,
0.16143450140953064,
... | {
"a": 4.836711883544922,
"b": 8.71240234375,
"c": 4.812078952789307,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | VAu2 | hard_negative | false | null | 0 | 0.028054 | -0.05228 | true | [
"metallic"
] | null |
mp-30473 | [
"Ca",
"Ga"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
[
0,
0.12880839407444,
0.75
],
[
0.5,
0.3711915910243988,
0.25
],
[
0.5,
0.09049061685800552,
0.1095808893442154
],
[
0,
0.4095093905925751,
0.8904191255569458
],
[
0,
0.4095093905925751,
0.6095808744430542
],
[
0.5,
0.090490616... | {
"a": 4.441883563995361,
"b": 10.690757751464844,
"c": 14.963081359863281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ca3Ga5 | hard_negative | false | null | 0 | 0 | -0.584582 | true | [
"metallic"
] | null |
mp-30483 | [
"Ca",
"Zn"
] | [
20,
20,
20,
20,
30,
30,
30,
30
] | 8 | 2 | [
[
0,
0.8547304272651672,
0.75
],
[
0.5,
0.6452695727348328,
0.25
],
[
0.5,
0.35473042726516724,
0.75
],
[
0,
0.14526957273483276,
0.25
],
[
0,
0.5608779788017273,
0.75
],
[
0.5,
0.9391220211982727,
0.25
],
[
0.5,
... | {
"a": 4.203275203704834,
"b": 11.20104694366455,
"c": 4.450283527374268,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CaZn | hard_negative | false | null | 0 | 0 | -0.247494 | true | [
"metallic"
] | null |
mp-30485 | [
"Ca",
"Zn"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
30,
30,
30,
30
] | 16 | 2 | [
[
0,
0.4293966591358185,
0.25
],
[
0.5,
0.07060333341360092,
0.75
],
[
0,
0.14318455755710602,
0.4375893771648407
],
[
0.5,
0.3568154275417328,
0.5624105930328369
],
[
0.5,
0.3568154275417328,
0.9375894069671631
],
[
0,
0.143184... | {
"a": 4.1952128410339355,
"b": 13.287075996398926,
"c": 9.89049243927002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ca3Zn | hard_negative | false | null | 0 | 0.014493 | -0.119408 | true | [
"metallic"
] | null |
mp-30502 | [
"Cd",
"Tm"
] | [
69,
69,
69,
69,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0.5,
0.8681460618972778,
0.75
],
[
0.5,
0.13185395300388336,
0.25
],
[
0,
0.36814603209495544,
0.75
],
[
0,
0.6318539381027222,
0.25
],
[
0.5,
0.32344305515289307,
0.75
],
[
0.5,
0.6765569448471069,
0.25
],
[
0.784... | {
"a": 7.101357936859131,
"b": 10.639025688171387,
"c": 4.80889368057251,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TmCd3 | hard_negative | false | null | 0 | 0 | -0.218507 | true | [
"metallic"
] | null |
mp-30564 | [
"Co",
"Th"
] | [
90,
90,
90,
90,
27,
27,
27,
27
] | 8 | 2 | [
[
0.5,
0.3678281009197235,
0.75
],
[
0,
0.1321718990802765,
0.25
],
[
0,
0.8678280711174011,
0.75
],
[
0.5,
0.6321719288825989,
0.25
],
[
0.5,
0.09159210324287415,
0.75
],
[
0,
0.40840789675712585,
0.25
],
[
0,
0... | {
"a": 3.6840693950653076,
"b": 11.188404083251953,
"c": 3.957448720932007,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ThCo | hard_negative | false | null | 0 | 0 | -0.189536 | true | [
"metallic"
] | null |
mp-30604 | [
"Ga",
"Dy"
] | [
66,
66,
66,
66,
31,
31,
31,
31
] | 8 | 2 | [
[
0.5,
0.3611234426498413,
0.25
],
[
0,
0.1388765573501587,
0.75
],
[
0,
0.8611234426498413,
0.25
],
[
0.5,
0.6388765573501587,
0.75
],
[
0.5,
0.07501644641160965,
0.25
],
[
0,
0.42498356103897095,
0.75
],
[
0,
0... | {
"a": 4.324183464050293,
"b": 10.814735412597656,
"c": 4.040870666503906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | DyGa | hard_negative | false | null | 0 | 0 | -0.749373 | true | [
"metallic"
] | null |
mp-30613 | [
"Sn",
"Er"
] | [
68,
68,
68,
68,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0.5,
0.39990177750587463,
0.25
],
[
0,
0.10009820759296417,
0.75
],
[
0,
0.899901807308197,
0.25
],
[
0.5,
0.600098192691803,
0.75
],
[
0,
0.25159740447998047,
0.25
],
[
0.5,
0.24840258061885834,
0.75
],
[
0,
0... | {
"a": 4.366288661956787,
"b": 16.407489776611328,
"c": 4.2969441413879395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ErSn2 | hard_negative | false | null | 0 | 0 | -0.559703 | true | [
"metallic"
] | null |
mp-30619 | [
"Co",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
27,
27,
27,
27
] | 16 | 2 | [
[
0,
0.4146786630153656,
0.75
],
[
0.5,
0.0853213518857956,
0.25
],
[
0,
0.1346757709980011,
0.9422334432601929
],
[
0.5,
0.3653242290019989,
0.05776653066277504
],
[
0.5,
0.3653242290019989,
0.44223347306251526
],
[
0,
0.134675... | {
"a": 3.2440664768218994,
"b": 10.73511791229248,
"c": 9.085762023925781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Zr3Co | hard_negative | false | null | 0 | 0.017004 | -0.148227 | true | [
"metallic"
] | null |
mp-30840 | [
"Ti",
"Pd"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 20 | 2 | [
[
0.2286481112241745,
0.10763581097126007,
0.25
],
[
0.2713519036769867,
0.3923642039299011,
0.75
],
[
0.7286481261253357,
0.3923642039299011,
0.25
],
[
0.7713518738746643,
0.10763581097126007,
0.75
],
[
0.7286481261253357,
0.6076357960700989,
... | {
"a": 4.700054168701172,
"b": 14.303709983825684,
"c": 4.598069190979004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ti2Pd3 | hard_negative | false | null | 0 | 0 | -0.614463 | true | [
"metallic"
] | null |
mp-30849 | [
"Ta",
"Pt"
] | [
73,
73,
73,
73,
78,
78,
78,
78,
78,
78,
78,
78
] | 12 | 2 | [
[
0.23085607588291168,
0,
0.25
],
[
0.7691439390182495,
0,
0.75
],
[
0.7308560609817505,
0.5,
0.25
],
[
0.2691439092159271,
0.5,
0.75
],
[
0.7819389700889587,
0.3378373682498932,
0.75
],
[
0.7180610299110413,
0.1621626317501068,... | {
"a": 4.81644868850708,
"b": 8.439348220825195,
"c": 4.769608974456787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TaPt2 | hard_negative | false | null | 0 | 0 | -0.743769 | true | [
"metallic"
] | null |
mp-30854 | [
"Pt",
"U"
] | [
92,
92,
92,
92,
78,
78,
78,
78,
78,
78,
78,
78
] | 12 | 2 | [
[
0,
0.3249013423919678,
0.75
],
[
0.5,
0.17509867250919342,
0.25
],
[
0.5,
0.8249013423919678,
0.75
],
[
0,
0.6750986576080322,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.1295882910490036,
0.75
],
[
... | {
"a": 4.154757022857666,
"b": 9.967581748962402,
"c": 5.711731433868408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | UPt2 | hard_negative | false | null | 0 | 0 | -0.942586 | true | [
"metallic"
] | null |
mp-30872 | [
"Sn",
"Th"
] | [
90,
90,
90,
90,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0.10487914085388184,
0.75
],
[
0.5,
0.39512085914611816,
0.25
],
[
0.5,
0.6048791408538818,
0.75
],
[
0,
0.8951208591461182,
0.25
],
[
0.5,
0.24955277144908905,
0.75
],
[
0,
0.25044721364974976,
0.25
],
[
0,
... | {
"a": 4.48654317855835,
"b": 17.448495864868164,
"c": 4.384341239929199,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ThSn2 | hard_negative | false | null | 0 | 0 | -0.58783 | true | [
"metallic"
] | null |
mp-30933 | [
"Zr",
"Bi"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 24 | 2 | [
[
0,
0.07142184674739838,
0.8907164931297302
],
[
0.5,
0.42857813835144043,
0.10928349196910858
],
[
0.5,
0.42857813835144043,
0.3907165229320526
],
[
0,
0.07142184674739838,
0.6092835068702698
],
[
0,
0.3883027136325836,
0.75
],
[
... | {
"a": 3.893108606338501,
"b": 10.839268684387207,
"c": 14.458003997802734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZrBi | hard_negative | false | null | 0 | 0 | -0.373876 | true | [
"metallic"
] | null |
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