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-560155 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 54 | 2 | [
[
0.7283058762550354,
0.6555682420730591,
0.07993169873952866
],
[
0.2716941237449646,
0.6555682420730591,
0.42006829380989075
],
[
0.2896704375743866,
0.6501477360725403,
0.6795657277107239
],
[
0.2716941237449646,
0.34443172812461853,
0.9200683236122131
... | {
"a": 7.400099277496338,
"b": 8.76051139831543,
"c": 17.289165496826172,
"alpha": 90,
"beta": 114.1830062866211,
"gamma": 90
} | 13 | SiO2 | general_inorganic | false | null | 5.8378 | 0.027115 | -3.245717 | false | [
"oxide",
"silicate"
] | null |
mp-560190 | [
"O",
"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,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 124 | 2 | [
[
0.5543370246887207,
0.20789699256420135,
0.5968409776687622
],
[
0.6839169859886169,
0.20857399702072144,
0.42029398679733276
],
[
0.44529399275779724,
0.708175003528595,
0.9027559757232666
],
[
0.18500100076198578,
0.7121919989585876,
0.7450950145721436... | {
"a": 13.713238716125488,
"b": 8.137579917907715,
"c": 17.355255126953125,
"alpha": 90,
"beta": 106.35859680175781,
"gamma": 90
} | 13 | Mo8O23 | general_inorganic | false | null | 0.9108 | 0 | -1.93522 | false | [
"oxide"
] | null |
mp-570763 | [
"Cl",
"V"
] | [
23,
23,
23,
23,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0.7352375984191895,
0.07032036036252975,
0.5821642279624939
],
[
0.26476243138313293,
0.9296796321868896,
0.4178358018398285
],
[
0.7352375984191895,
0.9296796321868896,
0.08216419816017151
],
[
0.26476243138313293,
0.07032036036252975,
0.917835772037506... | {
"a": 12.330053329467773,
"b": 6.399697780609131,
"c": 12.715582847595215,
"alpha": 90,
"beta": 116.85472106933594,
"gamma": 90
} | 13 | VCl4 | hard_negative | false | null | 0 | 0.020173 | -1.277887 | true | [
"halide",
"metallic"
] | null |
mp-571235 | [
"Zr",
"I"
] | [
40,
40,
40,
40,
40,
40,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 30 | 2 | [
[
0.8046675324440002,
0.8792880773544312,
0.9168198108673096
],
[
0.19533248245716095,
0.12071192264556885,
0.08318019658327103
],
[
0,
0.6078365445137024,
0.75
],
[
0.19533248245716095,
0.8792880773544312,
0.5831801891326904
],
[
0.804667532444000... | {
"a": 8.633785247802734,
"b": 8.658544540405273,
"c": 18.211917877197266,
"alpha": 90,
"beta": 103.2671127319336,
"gamma": 90
} | 13 | ZrI4 | general_inorganic | false | null | 2.021 | 0 | -1.227871 | false | [
"halide"
] | null |
mp-622497 | [
"O",
"V"
] | [
23,
23,
23,
23,
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
] | 32 | 2 | [
[
0.34053701162338257,
0.7531710267066956,
0.6223040223121643
],
[
0.8398110270500183,
0.7471830248832703,
0.6194859743118286
],
[
0.16018900275230408,
0.7471830248832703,
0.8805140256881714
],
[
0.6594629883766174,
0.7531710267066956,
0.8776959776878357
... | {
"a": 7.106747150421143,
"b": 5.189324855804443,
"c": 9.989550590515137,
"alpha": 90,
"beta": 109.1700210571289,
"gamma": 90
} | 13 | V3O5 | hard_negative | false | null | 0 | 0.011977 | -2.518041 | true | [
"oxide",
"metallic"
] | null |
mp-645339 | [
"C",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6,
6,
6,
6,
6,
6,
6,
6
] | 28 | 2 | [
[
0.42663300037384033,
0.8379279971122742,
0.34663400053977966
],
[
0.5733669996261597,
0.16207200288772583,
0.6533660292625427
],
[
0.15210400521755219,
0.16788500547409058,
0.46345800161361694
],
[
0.15210400521755219,
0.8321149945259094,
0.9634580016136... | {
"a": 5.004117012023926,
"b": 4.522893905639648,
"c": 11.985526084899902,
"alpha": 90,
"beta": 106.88638305664062,
"gamma": 90
} | 13 | Fe5C2 | hard_negative | false | null | 0 | 0.061938 | 0.061938 | true | [
"metallic"
] | null |
mp-649605 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
8... | 196 | 2 | [
[
0.061552878469228745,
0.4825180470943451,
0.3501289486885071
],
[
0.25185659527778625,
0.4842938184738159,
0.669089138507843
],
[
0.30880236625671387,
0.5025321245193481,
0.9323011636734009
],
[
0.0010547799756750464,
0.5097978115081787,
0.08897332102060... | {
"a": 12.258590698242188,
"b": 3.860896348953247,
"c": 60.567569732666016,
"alpha": 90,
"beta": 97.91082000732422,
"gamma": 90
} | 13 | W25O73 | hard_negative | false | null | 0 | 0.012132 | -2.169288 | true | [
"oxide",
"metallic"
] | null |
mp-706630 | [
"H",
"B"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | 96 | 2 | [
[
0.16092784702777863,
0.999553382396698,
0.2975558936595917
],
[
0.8390721678733826,
0.00044661000720225275,
0.7024440765380859
],
[
0.16092784702777863,
0.00044661000720225275,
0.7975559234619141
],
[
0.8390721678733826,
0.999553382396698,
0.202444091439... | {
"a": 12.577150344848633,
"b": 5.686089992523193,
"c": 14.471473693847656,
"alpha": 90,
"beta": 125.08899688720703,
"gamma": 90
} | 13 | B5H7 | general_inorganic | false | null | 3.6061 | 0 | -0.095265 | false | null | null |
mp-759943 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 2 | [
[
0.30849000811576843,
0.7530379891395569,
0.2910439968109131
],
[
0.03713800013065338,
0.7354360222816467,
0.5412319898605347
],
[
0.17742300033569336,
0.7657729983329773,
0.42085000872612
],
[
0.6701620221138,
0.7660459876060486,
0.41993799805641174
],... | {
"a": 5.656881809234619,
"b": 5.658037185668945,
"c": 24.266056060791016,
"alpha": 90,
"beta": 102.64076232910156,
"gamma": 90
} | 13 | Al2O3 | general_inorganic | false | null | 4.3139 | 0.035135 | -3.391416 | false | [
"oxide"
] | null |
mp-831269 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 98 | 2 | [
[
0.9340940117835999,
0.9259470105171204,
0.84511399269104
],
[
0.8561530113220215,
0.9200239777565002,
0.6820600032806396
],
[
0.9059810042381287,
0.11026500165462494,
0.9811440110206604
],
[
0.7008200287818909,
0.911404013633728,
0.528223991394043
],
... | {
"a": 15.336525917053223,
"b": 4.910473823547363,
"c": 21.059917449951172,
"alpha": 90,
"beta": 108.50881958007812,
"gamma": 90
} | 13 | V2O5 | general_inorganic | false | null | 2.3291 | 0.02597 | -2.263052 | false | [
"oxide"
] | null |
mp-850009 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.9896439909934998,
0.24931299686431885,
0.3922710120677948
],
[
0.48964399099349976,
0.7506870031356812,
0.3922710120677948
],
[
0.5103560090065002,
0.24931299686431885,
0.6077290177345276
],
[
0.010355999693274498,
0.7506870031356812,
0.607729017734527... | {
"a": 5.755740165710449,
"b": 5.673643112182617,
"c": 6.419142723083496,
"alpha": 90,
"beta": 92.17737579345703,
"gamma": 90
} | 13 | FeS2 | hard_negative | false | null | 0 | 0.438105 | -0.409372 | true | [
"sulfide",
"metallic"
] | null |
mp-1178787 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0.20167399942874908,
0.9817060232162476,
0.8753650188446045
],
[
0.9817060232162476,
0.20167399942874908,
0.6246349811553955
],
[
0.9817060232162476,
0.7983260154724121,
0.1246350035071373
],
[
0.2983259856700897,
0.5182939767837524,
0.1246350035071373
... | {
"a": 8.607022285461426,
"b": 8.607022285461426,
"c": 7.7655558586120605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | VO2 | general_inorganic | false | null | 1.2334 | 0.082706 | -2.439762 | false | [
"oxide"
] | null |
mp-1179215 | [
"O",
"Sr"
] | [
38,
38,
38,
38,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0,
0.5,
0.6187120079994202
],
[
0,
0.5,
0.11871200054883957
],
[
0.5,
0,
0.38128799200057983
],
[
0.5,
0,
0.8812879920... | {
"a": 6.88267707824707,
"b": 6.88267707824707,
"c": 11.782766342163086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | SrO10 | hard_negative | false | null | 0 | 0.470368 | -0.130854 | true | [
"oxide",
"metallic"
] | null |
mp-1196886 | [
"Ga",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
[
0.5,
0,
0.7686209678649902
],
[
0.5,
0,
0.2686209976673126
],
[
0,
0.5,
0.23137901723384857
],
[
0,
0.5,
0.7313790321350098
],
[
0.17955045402050018,
0.15792228281497955,
0.6030575633049011
],
[
0.17955045402050018,
0.84207773... | {
"a": 7.553530216217041,
"b": 7.553530216217041,
"c": 14.006072998046875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Ho5Ga3 | hard_negative | false | null | 0 | 0.017053 | -0.481681 | true | [
"metallic"
] | null |
mp-1197997 | [
"Ho",
"Ir"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
0.2919183075428009,
0.0882895365357399,
0.8838629722595215
],
[
0.2919183075428009,
0.9117104411125183,
0.3838629722595215
],
[
0.7080817222595215,
0.0882895365357399,
0.3838629722595215
],
[
0.7080817222595215,
0.9117104411125183,
0.8838629722595215
]... | {
"a": 10.76883602142334,
"b": 10.76883602142334,
"c": 6.3324360847473145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Ho5Ir3 | hard_negative | false | null | 0 | 0 | -0.827409 | true | [
"metallic"
] | null |
mp-1198195 | [
"Tm",
"Ir"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
0.29152634739875793,
0.0873785987496376,
0.3802627921104431
],
[
0.29152634739875793,
0.9126213788986206,
0.8802627921104431
],
[
0.7084736824035645,
0.0873785987496376,
0.8802627921104431
],
[
0.7084736824035645,
0.9126213788986206,
0.3802627921104431
... | {
"a": 10.669852256774902,
"b": 10.669852256774902,
"c": 6.267961502075195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Tm5Ir3 | hard_negative | false | null | 0 | 0 | -0.87906 | true | [
"metallic"
] | null |
mp-1198712 | [
"Y",
"Ir"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
0.7919033169746399,
0.5881003737449646,
0.38383740186691284
],
[
0.7919033169746399,
0.4118996560573578,
0.8838374018669128
],
[
0.2080967128276825,
0.5881003737449646,
0.8838374018669128
],
[
0.2080967128276825,
0.4118996560573578,
0.38383740186691284
... | {
"a": 10.880455017089844,
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"c": 6.3897199630737305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Y5Ir3 | hard_negative | false | null | 0 | 0 | -0.752733 | true | [
"metallic"
] | null |
mp-1199235 | [
"La",
"Ir"
] | [
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57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
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57,
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57,
57,
57,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
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0.09296493977308273,
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[
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[
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0.3987099826335907... | {
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"c": 6.630624771118164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | La5Ir3 | hard_negative | false | null | 0 | 0 | -0.670853 | true | [
"metallic"
] | null |
mp-1199558 | [
"Sm",
"Ir"
] | [
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62,
62,
62,
62,
62,
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62,
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62,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
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[
0.7925132513046265,
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[
0.20748676359653473,
0.41005638241767883,
0.3864510655403137... | {
"a": 11.076791763305664,
"b": 11.076791763305664,
"c": 6.48148775100708,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Sm5Ir3 | hard_negative | false | null | 0 | 0 | -0.787279 | true | [
"metallic"
] | null |
mp-1200226 | [
"Dy",
"Ir"
] | [
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66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
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66,
66,
66,
66,
66,
66,
66,
66,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
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[
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[
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0.08822347223758698,
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],
[
0.7082877159118652,
0.9117765426635742,
0.383475244045257... | {
"a": 10.825732231140137,
"b": 10.825732231140137,
"c": 6.354203701019287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Dy5Ir3 | hard_negative | false | null | 0 | 0 | -0.80686 | true | [
"metallic"
] | null |
mp-1201266 | [
"Tb",
"Ir"
] | [
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65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
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65,
65,
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65,
65,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
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[
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[
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... | {
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"c": 6.3869476318359375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Tb5Ir3 | hard_negative | false | null | 0 | 0 | -0.78736 | true | [
"metallic"
] | null |
mp-1201760 | [
"Er",
"Ir"
] | [
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68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
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68,
68,
68,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
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0
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[
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[
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[
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[
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],
[
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... | {
"a": 10.71740436553955,
"b": 10.71740436553955,
"c": 6.296107292175293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Er5Ir3 | hard_negative | false | null | 0 | 0 | -0.859719 | true | [
"metallic"
] | null |
mp-1205021 | [
"Pr",
"Ir"
] | [
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59,
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59,
59,
59,
59,
59,
59,
59,
59,
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59,
59,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
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],
[
0.20707084238529205,
0.4086230397224426,
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... | {
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"c": 6.613065242767334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Pr5Ir3 | hard_negative | false | null | 0 | 0 | -0.664517 | true | [
"metallic"
] | null |
mp-1205022 | [
"Te",
"Cs"
] | [
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55,
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52,
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52,
52,
... | 128 | 2 | [
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[
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[
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[
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... | {
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"c": 13.691641807556152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | CsTe7 | general_inorganic | false | null | 0.1135 | 0.096478 | -0.202573 | false | null | null |
mp-1210280 | [
"Se",
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... | 60 | 2 | [
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[
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[
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0.... | {
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"c": 19.66063690185547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | NbSe4 | hard_negative | false | null | 0 | 0.024749 | -0.605152 | true | [
"metallic"
] | null |
mp-1545458 | [
"Se",
"Tl"
] | [
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81,
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34,
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34,
34,
34
] | 32 | 2 | [
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[
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[
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[
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... | {
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"c": 12.610840797424316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Tl5Se3 | hard_negative | false | null | 0 | 0.000585 | -0.414464 | true | [
"metallic"
] | null |
mp-18773 | [
"O",
"W"
] | [
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74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
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[
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[
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[
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... | {
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"c": 7.8991570472717285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | WO3 | general_inorganic | false | null | 1.3319 | 0.006002 | -2.184859 | false | [
"oxide"
] | null |
mp-202 | [
"Te",
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] | [
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... | 60 | 2 | [
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[
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[
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0.... | {
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"alpha": 90,
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"gamma": 90
} | 130 | TaTe4 | hard_negative | false | null | 0 | 0.003151 | -0.596907 | true | [
"metallic"
] | null |
mp-21538 | [
"Ge",
"Ba"
] | [
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32
] | 32 | 2 | [
[
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[
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[
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],
[
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... | {
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"c": 16.666175842285156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Ba5Ge3 | hard_negative | false | null | 0 | 0.017004 | -0.501178 | true | [
"metallic"
] | null |
mp-21658 | [
"Ga",
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] | [
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] | 32 | 2 | [
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[
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... | {
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"c": 14.407562255859375,
"alpha": 90,
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"gamma": 90
} | 130 | Sm5Ga3 | hard_negative | false | null | 0 | 0.000257 | -0.562292 | true | [
"metallic"
] | null |
mp-2752790 | [
"Rh",
"Pu"
] | [
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45,
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45
] | 32 | 2 | [
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[
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[
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],
[
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... | {
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"c": 5.9843645095825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Pu5Rh3 | hard_negative | false | null | 0 | 0 | -0.626683 | true | [
"metallic"
] | null |
mp-30522 | [
"Nd",
"Ir"
] | [
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] | 32 | 2 | [
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],
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],
[
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"c": 6.560105323791504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | Nd5Ir3 | hard_negative | false | null | 0 | 0 | -0.716647 | true | [
"metallic"
] | null |
mp-568220 | [
"Nb",
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] | [
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... | 120 | 2 | [
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[
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"alpha": 90,
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} | 130 | NbTe4 | hard_negative | false | null | 0 | 0 | -0.672268 | true | [
"metallic"
] | null |
mp-650328 | [
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... | 60 | 2 | [
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[
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} | 130 | NbTe4 | hard_negative | false | null | 0 | 0.003535 | -0.668733 | true | [
"metallic"
] | null |
mp-669320 | [
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] | 32 | 2 | [
[
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[
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[
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[
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"alpha": 90,
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"gamma": 90
} | 130 | Ba5Si3 | hard_negative | false | null | 0 | 0.013945 | -0.300151 | true | [
"metallic"
] | null |
mp-669594 | [
"Ga",
"Pr"
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59,
59,
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59,
59,
59,
59,
59,
59,
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59,
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59,
59,
59,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
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[
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"alpha": 90,
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} | 130 | Pr5Ga3 | hard_negative | false | null | 0 | 0 | -0.525225 | true | [
"metallic"
] | null |
mp-672217 | [
"Ga",
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] | [
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57,
57,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
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[
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0.39... | {
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"c": 14.815154075622559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 130 | La5Ga3 | hard_negative | false | null | 0 | 0 | -0.562552 | true | [
"metallic"
] | null |
mp-672256 | [
"Ga",
"Y"
] | [
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39,
39,
39,
39,
39,
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39,
39,
39,
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39,
39,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
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[
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0.3964598774909973... | {
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"alpha": 90,
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} | 130 | Y5Ga3 | hard_negative | false | null | 0 | 0.016386 | -0.497537 | true | [
"metallic"
] | null |
mp-680259 | [
"Te",
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52,
52,
52,
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52,
... | 120 | 2 | [
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[
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[
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0.735... | {
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"alpha": 90,
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} | 130 | TaTe4 | hard_negative | false | null | 0 | 0 | -0.600059 | true | [
"metallic"
] | null |
mp-1007660 | [
"N",
"Ir"
] | [
77,
77,
7,
7
] | 4 | 2 | [
[
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0,
0.5
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[
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[
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0,
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[
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] | {
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"alpha": 90,
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} | 131 | IrN | hard_negative | false | null | 0 | 0.358189 | 0.358189 | true | [
"metallic"
] | null |
mp-1019097 | [
"C",
"Si"
] | [
14,
14,
6,
6,
6,
6
] | 6 | 2 | [
[
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"alpha": 90,
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} | 131 | SiC2 | hard_negative | false | null | 0 | 0.562933 | 0.358969 | true | [
"metallic"
] | null |
mp-1080637 | [
"Se",
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 96 | 2 | [
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[
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"alpha": 90,
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} | 131 | CeSe2 | general_inorganic | false | null | 0.9465 | 0.551031 | -1.388097 | false | null | null |
mp-1097032 | [
"N",
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7,
7,
7,
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... | 96 | 2 | [
[
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[
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[
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0.116028413176536... | {
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"c": 14.39311408996582,
"alpha": 90,
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} | 131 | CrN2 | hard_negative | false | null | 0.0819 | 0.375577 | -0.123881 | false | null | null |
mp-1210339 | [
"C",
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 131 | NiC4 | hard_negative | false | null | 0 | 1.721863 | 1.721863 | true | [
"metallic"
] | null |
mp-1214760 | [
"I",
"Au"
] | [
79,
79,
53,
53,
53,
53
] | 6 | 2 | [
[
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] | {
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"alpha": 90,
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} | 131 | AuI2 | hard_negative | false | null | 0 | 0 | -0.205588 | true | [
"halide",
"metallic"
] | null |
mp-1214775 | [
"Br",
"Au"
] | [
79,
79,
35,
35,
35,
35
] | 6 | 2 | [
[
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0.75
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[
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[
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[
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] | {
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"alpha": 90,
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} | 131 | AuBr2 | hard_negative | false | null | 0 | 0.167926 | -0.337732 | true | [
"halide",
"metallic"
] | null |
mp-1336 | [
"O",
"Pd"
] | [
46,
46,
8,
8
] | 4 | 2 | [
[
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0,
0.5
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[
0,
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0
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[
0,
0,
0.75
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[
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] | {
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"c": 5.3712568283081055,
"alpha": 90,
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"gamma": 90
} | 131 | PdO | hard_negative | false | null | 0 | 0 | -0.789826 | true | [
"oxide",
"metallic"
] | null |
mp-1417269 | [
"N",
"Fe"
] | [
26,
26,
7,
7
] | 4 | 2 | [
[
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0,
0
],
[
0,
0,
0.5
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[
0,
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0.5
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[
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]
] | {
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"c": 4.764826774597168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 131 | FeN | hard_negative | false | null | 0 | 1.047509 | 0.733764 | true | [
"metallic"
] | null |
mp-1430841 | [
"N",
"Ni"
] | [
28,
28,
7,
7
] | 4 | 2 | [
[
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0.5,
0
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[
0.5,
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],
[
0.5,
0,
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 131 | NiN | hard_negative | false | null | 0 | 0.875644 | 0.875644 | true | [
"metallic"
] | null |
mp-1692 | [
"O",
"Cu"
] | [
29,
29,
8,
8
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.25
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[
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]
] | {
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"c": 5.176397323608398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 131 | CuO | hard_negative | false | null | 0 | 0 | -0.942795 | true | [
"oxide",
"metallic"
] | null |
mp-2803876 | [
"O",
"Ag"
] | [
47,
47,
8,
8
] | 4 | 2 | [
[
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0,
0
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[
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[
0,
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[
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] | {
"a": 3.3093957901000977,
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"alpha": 90,
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} | 131 | AgO | hard_negative | false | null | 0 | 0 | -0.442572 | true | [
"oxide",
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] | null |
mp-554755 | [
"O",
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... | 96 | 2 | [
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[
... | {
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"alpha": 90,
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} | 131 | SiO2 | general_inorganic | false | null | 5.6064 | 0.023352 | -3.249479 | false | [
"oxide",
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] | null |
mp-570108 | [
"C",
"Th"
] | [
90,
90,
6,
6,
6,
6
] | 6 | 2 | [
[
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[
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[
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] | {
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"alpha": 90,
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} | 131 | ThC2 | hard_negative | false | null | 0 | 0.322876 | -0.07112 | true | [
"metallic"
] | null |
mp-600002 | [
"O",
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] | 24 | 2 | [
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[
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"alpha": 90,
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} | 131 | SiO2 | general_inorganic | false | null | 5.4674 | 0.022234 | -3.250597 | false | [
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] | null |
mp-600080 | [
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... | 192 | 2 | [
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} | 131 | SiO2 | general_inorganic | false | null | 5.6971 | 0.028101 | -3.24473 | false | [
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] | null |
mp-639480 | [
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] | 54 | 2 | [
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[
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0.5,
0.92328208684... | {
"a": 7.173676013946533,
"b": 7.173676013946533,
"c": 20.87529182434082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 131 | SiO2 | general_inorganic | false | null | 5.6227 | 0.036008 | -3.236823 | false | [
"oxide",
"silicate"
] | null |
mp-677074 | [
"O",
"Pb"
] | [
82,
82,
8,
8
] | 4 | 2 | [
[
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0,
0.75
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[
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0,
0.25
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[
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0.5,
0
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[
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]
] | {
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"c": 6.681037902832031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 131 | PbO | hard_negative | false | null | 0 | 0.409069 | -1.060903 | true | [
"oxide",
"metallic"
] | null |
mp-690760 | [
"H",
"Ti"
] | [
22,
22,
1,
1
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0
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[
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0,
0.25
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[
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0,
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]
] | {
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"c": 4.568140506744385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 131 | TiH | hard_negative | false | null | 0 | 0.001702 | -0.408515 | true | [
"metallic"
] | null |
mp-697179 | [
"H",
"Zr"
] | [
40,
40,
1,
1
] | 4 | 2 | [
[
0,
0.5,
0.5
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[
0.5,
0,
0
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[
0.5,
0.5,
0.25
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[
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0.5,
0.75
]
] | {
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"c": 5.001474380493164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 131 | ZrH | hard_negative | false | null | 0 | 0.00025 | -0.491279 | true | [
"metallic"
] | null |
mp-753682 | [
"O",
"Fe"
] | [
26,
26,
8,
8
] | 4 | 2 | [
[
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0.5,
0
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[
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0,
0.5
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[
0,
0,
0.75
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[
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0,
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]
] | {
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"alpha": 90,
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"gamma": 90
} | 131 | FeO | hard_negative | false | null | 0 | 0.087102 | -1.394417 | true | [
"oxide",
"metallic"
] | null |
mp-755073 | [
"O",
"Cr"
] | [
24,
24,
8,
8
] | 4 | 2 | [
[
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0,
0
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[
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0.5,
0.5
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[
0,
0,
0.25
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[
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] | {
"a": 2.981853723526001,
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"c": 5.2901530265808105,
"alpha": 90,
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"gamma": 90
} | 131 | CrO | hard_negative | false | null | 0 | 0.005067 | -1.967089 | true | [
"oxide",
"metallic"
] | null |
mp-7947 | [
"O",
"Pt"
] | [
78,
78,
8,
8
] | 4 | 2 | [
[
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0.5,
0.5
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[
0.5,
0,
0
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[
0,
0,
0.75
],
[
0,
0,
0.25
]
] | {
"a": 3.1586039066314697,
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"c": 5.358893871307373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 131 | PtO | hard_negative | false | null | 0 | 0.139127 | -0.584308 | true | [
"oxide",
"metallic"
] | null |
mp-999086 | [
"N",
"Tc"
] | [
43,
43,
7,
7
] | 4 | 2 | [
[
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0,
0.5
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[
0,
0.5,
0
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[
0,
0,
0.75
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[
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0,
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]
] | {
"a": 2.714138984680176,
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"c": 6.140976905822754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 131 | TcN | hard_negative | false | null | 0 | 0.354598 | 0.179878 | true | [
"metallic"
] | null |
mp-999264 | [
"N",
"Re"
] | [
75,
75,
7,
7
] | 4 | 2 | [
[
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0,
0.5
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[
0,
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0
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[
0,
0,
0.75
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[
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0,
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]
] | {
"a": 2.712939977645874,
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"c": 6.224273204803467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 131 | ReN | hard_negative | false | null | 0 | 0.367025 | 0.30771 | true | [
"metallic"
] | null |
mp-999293 | [
"N",
"Pd"
] | [
46,
46,
7,
7
] | 4 | 2 | [
[
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0,
0.5
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[
0,
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0
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[
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[
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] | {
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"c": 5.705426216125488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 131 | PdN | hard_negative | false | null | 0 | 0.663364 | 0.663364 | true | [
"metallic"
] | null |
mp-999307 | [
"N",
"Os"
] | [
76,
76,
7,
7
] | 4 | 2 | [
[
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0,
0.5
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[
0,
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0
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[
0,
0,
0.75
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[
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] | {
"a": 2.694667100906372,
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"c": 6.162415027618408,
"alpha": 90,
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} | 131 | OsN | hard_negative | false | null | 0 | 0.449643 | 0.449643 | true | [
"metallic"
] | null |
mp-1079127 | [
"H",
"Ti"
] | [
22,
22,
22,
22,
1,
1,
1,
1,
1,
1
] | 10 | 2 | [
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0
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[
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... | {
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"alpha": 90,
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} | 132 | Ti2H3 | hard_negative | false | null | 0 | 0.003355 | -0.481047 | true | [
"metallic"
] | null |
mp-1080122 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
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[
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[
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[
0.5,
0,
0.75... | {
"a": 5.510477066040039,
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"c": 5.717080116271973,
"alpha": 90,
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"gamma": 90
} | 132 | Bi2O3 | hard_negative | false | null | 0 | 0.145097 | -1.496631 | true | [
"oxide",
"metallic"
] | null |
mp-1080341 | [
"Se",
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34,
34,
34,
34,
34,
34,
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34
] | 24 | 2 | [
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"alpha": 90,
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} | 132 | CeSe2 | general_inorganic | false | null | 0.7132 | 0.538639 | -1.40049 | false | null | null |
mp-1974672 | [
"O",
"K"
] | [
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19,
19,
19,
19,
19,
19,
19,
8,
8,
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8
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[
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[
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0.7324976921081543... | {
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"c": 6.463581562042236,
"alpha": 90,
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} | 132 | K2O | general_inorganic | false | null | 1.3904 | 0.07153 | -1.107876 | false | [
"oxide"
] | null |
mp-20652 | [
"F",
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82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
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[
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"alpha": 90,
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"gamma": 90
} | 132 | PbF3 | general_inorganic | false | null | 1.9078 | 0 | -2.264428 | false | [
"halide"
] | null |
mp-554665 | [
"O",
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] | 24 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 132 | SiO2 | general_inorganic | false | null | 5.0136 | 0.204917 | -3.067914 | false | [
"oxide",
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] | null |
mp-1080856 | [
"Se",
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34
] | 48 | 2 | [
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[
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[
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0.4381760656833... | {
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"alpha": 90,
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} | 133 | CeSe2 | general_inorganic | false | null | 0.9867 | 0.537506 | -1.401622 | false | null | null |
mp-1201202 | [
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... | 160 | 2 | [
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[
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0.1958116590976715... | {
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"alpha": 90,
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} | 133 | Cd3As2 | general_inorganic | false | null | 0.1409 | 0.020291 | -0.045549 | false | null | null |
mp-555283 | [
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16
] | 32 | 2 | [
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[
0.1476... | {
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} | 133 | V3S | hard_negative | false | null | 0 | 0 | -0.671404 | true | [
"sulfide",
"metallic"
] | null |
mp-559347 | [
"O",
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] | 48 | 2 | [
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[
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"alpha": 90,
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} | 133 | SiO2 | general_inorganic | false | null | 5.3784 | 0.018643 | -3.254188 | false | [
"oxide",
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] | null |
mp-567846 | [
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15,
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15
] | 32 | 2 | [
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[
... | {
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"alpha": 90,
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"gamma": 90
} | 133 | Ta3P | hard_negative | false | null | 0 | 0.000187 | -0.64059 | true | [
"metallic"
] | null |
mp-680580 | [
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... | 160 | 2 | [
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[
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"alpha": 90,
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} | 133 | Zn3As2 | general_inorganic | false | null | 0.248 | 0 | -0.143622 | false | null | null |
mp-1080363 | [
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] | 48 | 2 | [
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],
[
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0.6873974800109863
... | {
"a": 16.46430015563965,
"b": 16.46430015563965,
"c": 14.127132415771484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 135 | CeSe2 | general_inorganic | false | null | 1.0444 | 0.545036 | -1.394092 | false | null | null |
mp-1208498 | [
"Ti",
"Zn"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
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,
... | 100 | 2 | [
[
0.3443570137023926,
0.08928699791431427,
0
],
[
0.6556429862976074,
0.9107130169868469,
0
],
[
0.9107130169868469,
0.3443570137023926,
0.5
],
[
0.15564300119876862,
0.5892869830131531,
0
],
[
0.08928699791431427,
0.6556429862976074,
0.5
... | {
"a": 11.527313232421875,
"b": 11.527313232421875,
"c": 11.460288047790527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 135 | Ti3Zn22 | hard_negative | false | null | 0 | 0 | -0.121803 | true | [
"metallic"
] | null |
mp-22633 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.8555604815483093,
0.16344891488552094,
0.5
],
[
0.8365510702133179,
0.8555604815483093,
0
],
[
0.16344891488552094,
0.14443950355052948,
0
],
[
0.3555605113506317,
0.33655107021331787,
0.5
],
[
0.33655107021331787,
0.6444395184516907,
0... | {
"a": 8.893994331359863,
"b": 8.893994331359863,
"c": 6.645968437194824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 135 | Pb3O4 | general_inorganic | false | null | 1.133 | 0 | -1.446981 | false | [
"oxide"
] | null |
mp-555556 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0.6203105449676514,
0.6712137460708618,
0.312723308801651
],
[
0.8287862539291382,
0.8796894550323486,
0.1872766762971878
],
[
0.12031055241823196,
0.8287862539291382,
0.312723308801651
],
[
0.37968945503234863,
0.3287862241268158,
0.312723308801651
],... | {
"a": 9.773600578308105,
"b": 9.773600578308105,
"c": 8.348212242126465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 135 | SiO2 | general_inorganic | false | null | 5.774 | 0.01591 | -3.256922 | false | [
"oxide",
"silicate"
] | null |
mp-571383 | [
"Se",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 2 | [
[
0.35766199231147766,
0.23123374581336975,
0.5
],
[
0.7312337756156921,
0.8576620221138,
0
],
[
0.6299269795417786,
0.4549759328365326,
0.5
],
[
0.23123374581336975,
0.6423379778862,
0
],
[
0.9549759030342102,
0.12992696464061737,
0
],
... | {
"a": 11.686169624328613,
"b": 11.686169624328613,
"c": 7.061270236968994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 135 | PdSe | general_inorganic | false | null | 0.1783 | 0.000839 | -0.391119 | false | null | null |
mp-726 | [
"O",
"Se"
] | [
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.36464500427246094,
0.29259440302848816,
0.5
],
[
0.6353549957275391,
0.7074056267738342,
0.5
],
[
0.7074056267738342,
0.36464500427246094,
0
],
[
0.29259440302848816,
0.6353549957275391,
0
],
[
0.7925943732261658,
0.8646450042724609,
0
... | {
"a": 8.371859550476074,
"b": 8.371859550476074,
"c": 5.082596778869629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 135 | SeO2 | general_inorganic | false | null | 3.2874 | 0 | -1.154144 | false | [
"oxide"
] | null |
mp-1014265 | [
"N",
"Zr"
] | [
40,
40,
40,
40,
7,
7
] | 6 | 2 | [
[
0.29612547159194946,
0.29612547159194946,
0
],
[
0.7038745284080505,
0.7038745284080505,
0
],
[
0.20387454330921173,
0.7961254715919495,
0.5
],
[
0.7961254715919495,
0.20387454330921173,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5... | {
"a": 5.413002967834473,
"b": 5.413002967834473,
"c": 3.3077890872955322,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Zr2N | hard_negative | false | null | 0 | 0 | -1.41073 | true | [
"metallic"
] | null |
mp-1014366 | [
"N",
"Cr"
] | [
24,
24,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.20103299617767334,
0.7989670038223267,
0.5
],
[
0.7989670038223267,
0.20103299617767334,
0.5
],
[
0.29896700382232666,
0.29896700382232666,
0
],
[
0.7010329961776733,
0.7010329961776733,
0... | {
"a": 4.650667190551758,
"b": 4.650667190551758,
"c": 2.6524500846862793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | CrN2 | hard_negative | false | null | 0 | 0.514687 | 0.01523 | true | [
"metallic"
] | null |
mp-1018886 | [
"O",
"Pd"
] | [
46,
46,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.80815190076828,
0.19184808433055878,
0.5
],
[
0.19184808433055878,
0.80815190076828,
0.5
],
[
0.3081519305706024,
0.3081519305706024,
0
],
[
0.69184809923172,
0.69184809923172,
0
]
] | {
"a": 4.522230625152588,
"b": 4.522230625152588,
"c": 3.146273612976074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PdO2 | hard_negative | false | null | 0 | 0 | -0.727527 | true | [
"oxide",
"metallic"
] | null |
mp-1039029 | [
"Mg",
"Cd"
] | [
12,
12,
48,
48,
48,
48
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.300790011882782,
0.300790011882782,
0
],
[
0.699209988117218,
0.699209988117218,
0
],
[
0.800790011882782,
0.1992100030183792,
0.5
],
[
0.1992100030183792,
0.800790011882782,
0.5
]
] | {
"a": 6.663442134857178,
"b": 6.663442134857178,
"c": 4.444980144500732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | MgCd2 | hard_negative | false | null | 0 | 0.430656 | 0.367568 | true | [
"metallic"
] | null |
mp-1039192 | [
"Mg",
"Al"
] | [
12,
12,
13,
13,
13,
13
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3358460068702698,
0.3358460068702698,
0
],
[
0.6641539931297302,
0.6641539931297302,
0
],
[
0.8358460068702698,
0.16415399312973022,
0.5
],
[
0.16415399312973022,
0.8358460068702698,
0.5
... | {
"a": 5.548695087432861,
"b": 5.548695087432861,
"c": 5.0873589515686035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | MgAl2 | hard_negative | false | null | 0 | 0.680846 | 0.668954 | true | [
"metallic"
] | null |
mp-1039208 | [
"Ca",
"Zn"
] | [
20,
20,
20,
20,
30,
30
] | 6 | 2 | [
[
0.28215599060058594,
0.28215599060058594,
0
],
[
0.7178440093994141,
0.7178440093994141,
0
],
[
0.7821559906005859,
0.21784399449825287,
0.5
],
[
0.21784399449825287,
0.7821559906005859,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5... | {
"a": 7.4584879875183105,
"b": 7.4584879875183105,
"c": 3.948378086090088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ca2Zn | hard_negative | false | null | 0 | 0.162552 | -0.015983 | true | [
"metallic"
] | null |
mp-1039508 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12
] | 6 | 2 | [
[
0.3496280014514923,
0.3496280014514923,
0
],
[
0.6503720283508301,
0.6503720283508301,
0
],
[
0.8496279716491699,
0.1503719985485077,
0.5
],
[
0.1503719985485077,
0.8496279716491699,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]... | {
"a": 6.195948123931885,
"b": 6.195948123931885,
"c": 5.639420032501221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ce2Mg | hard_negative | false | null | 0 | 0.652992 | 0.62873 | true | [
"metallic"
] | null |
mp-1058 | [
"F",
"Pd"
] | [
46,
46,
9,
9,
9,
9
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6925226449966431,
0.6925226449966431,
0
],
[
0.19252265989780426,
0.8074773550033569,
0.5
],
[
0.30747732520103455,
0.30747732520103455,
0
],
[
0.8074773550033569,
0.19252265989780426,
0.5... | {
"a": 4.9759840965271,
"b": 4.9759840965271,
"c": 3.4281718730926514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PdF2 | hard_negative | false | null | 0 | 0.035663 | -1.343499 | true | [
"halide",
"metallic"
] | null |
mp-1071541 | [
"Br",
"Yb"
] | [
70,
70,
35,
35,
35,
35
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.21966946125030518,
0.7803305387496948,
0.5
],
[
0.7803305387496948,
0.21966946125030518,
0.5
],
[
0.2803305387496948,
0.2803305387496948,
0
],
[
0.7196694612503052,
0.7196694612503052,
0
... | {
"a": 7.107922554016113,
"b": 7.107922554016113,
"c": 3.563474416732788,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | YbBr2 | general_inorganic | false | null | 4.3169 | 0.251732 | -1.656403 | false | [
"halide"
] | null |
mp-1077353 | [
"H",
"Ti"
] | [
22,
22,
1,
1,
1,
1
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.17342700064182281,
0.8265730142593384,
0.5
],
[
0.8265730142593384,
0.17342700064182281,
0.5
],
[
0.3265730142593384,
0.3265730142593384,
0
],
[
0.6734269857406616,
0.6734269857406616,
0
... | {
"a": 3.9465460777282715,
"b": 3.9465460777282715,
"c": 3.135909080505371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | TiH2 | hard_negative | false | null | 0 | 0.218607 | -0.315251 | true | [
"metallic"
] | null |
mp-1077716 | [
"O",
"Pt"
] | [
78,
78,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.1904360055923462,
0.8095639944076538,
0.5
],
[
0.8095639944076538,
0.1904360055923462,
0.5
],
[
0.3095639944076538,
0.3095639944076538,
0
],
[
0.6904360055923462,
0.6904360055923462,
0
]... | {
"a": 4.596142768859863,
"b": 4.596142768859863,
"c": 3.2500100135803223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PtO2 | hard_negative | false | null | 0 | 0.040444 | -0.886159 | true | [
"oxide",
"metallic"
] | null |
mp-1080268 | [
"Se",
"Ce"
] | [
58,
58,
34,
34,
34,
34
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.19391199946403503,
0.8060879707336426,
0.5
],
[
0.8060879707336426,
0.19391199946403503,
0.5
],
[
0.30608800053596497,
0.30608800053596497,
0
],
[
0.6939120292663574,
0.6939120292663574,
0... | {
"a": 6.651491165161133,
"b": 6.651491165161133,
"c": 4.401580810546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | CeSe2 | general_inorganic | false | null | 0.1696 | 0.146275 | -1.792853 | false | null | null |
mp-10845 | [
"Te",
"Ir"
] | [
52,
52,
52,
52,
77,
77
] | 6 | 2 | [
[
0.6927760243415833,
0.6927760243415833,
0
],
[
0.8072239756584167,
0.19277599453926086,
0.5
],
[
0.30722400546073914,
0.30722400546073914,
0
],
[
0.19277599453926086,
0.8072239756584167,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0... | {
"a": 6.1304521560668945,
"b": 6.1304521560668945,
"c": 4.2053728103637695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Te2Ir | hard_negative | false | null | 0 | 0.2919 | -0.07462 | true | [
"metallic"
] | null |
mp-1094222 | [
"Mg",
"Hf"
] | [
72,
72,
72,
72,
12,
12
] | 6 | 2 | [
[
0.3299359977245331,
0.3299359977245331,
0
],
[
0.6700639724731445,
0.6700639724731445,
0
],
[
0.8299360275268555,
0.17006400227546692,
0.5
],
[
0.17006400227546692,
0.8299360275268555,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 5.678631782531738,
"b": 5.678631782531738,
"c": 4.9685821533203125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Hf2Mg | hard_negative | false | null | 0 | 1.355568 | 1.355568 | true | [
"metallic"
] | null |
mp-1094301 | [
"Mg",
"Sr"
] | [
38,
38,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.347678005695343,
0.347678005695343,
0
],
[
0.652321994304657,
0.652321994304657,
0
],
[
0.847678005695343,
0.15232199430465698,
0.5
],
[
0.15232199430465698,
0.847678005695343,
0.5
]
] | {
"a": 6.813097953796387,
"b": 6.813097953796387,
"c": 6.438141822814941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | SrMg2 | hard_negative | false | null | 0 | 0.69832 | 0.608158 | true | [
"metallic"
] | null |
mp-1094628 | [
"Mg",
"Ga"
] | [
12,
12,
31,
31,
31,
31
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.33983200788497925,
0.33983200788497925,
0
],
[
0.6601679921150208,
0.6601679921150208,
0
],
[
0.8398320078849792,
0.16016800701618195,
0.5
],
[
0.16016800701618195,
0.8398320078849792,
0.5... | {
"a": 5.498419761657715,
"b": 5.498419761657715,
"c": 5.122682094573975,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | MgGa2 | hard_negative | false | null | 0 | 0.42639 | 0.306815 | true | [
"metallic"
] | null |
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