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-23288 | [
"Al",
"Br"
] | [
13,
13,
13,
13,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.19716370105743408,
0.09174784272909164,
0.5509307980537415
],
[
0.8028362989425659,
0.5917478203773499,
0.9490692019462585
],
[
0.8028362989425659,
0.9082521796226501,
0.44906920194625854
],
[
0.19716370105743408,
0.40825214982032776,
0.050930790603160... | {
"a": 7.577017307281494,
"b": 7.1950178146362305,
"c": 10.421293258666992,
"alpha": 90,
"beta": 96.97119140625,
"gamma": 90
} | 14 | AlBr3 | general_inorganic | false | null | 4.0992 | 0 | -1.51805 | false | [
"halide"
] | null |
mp-23305 | [
"I",
"Eu"
] | [
63,
63,
63,
63,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
0.21332420408725739,
0.9467500448226929,
0.807585597038269
],
[
0.7866758108139038,
0.44675007462501526,
0.692414402961731
],
[
0.7866758108139038,
0.053249940276145935,
0.19241440296173096
],
[
0.21332420408725739,
0.5532499551773071,
0.3075855970382690... | {
"a": 7.712932109832764,
"b": 8.251824378967285,
"c": 7.951866626739502,
"alpha": 90,
"beta": 98.70105743408203,
"gamma": 90
} | 14 | EuI2 | general_inorganic | false | null | 1.4092 | 0.008387 | -1.86646 | false | [
"halide"
] | null |
mp-23739 | [
"H",
"Si"
] | [
14,
14,
14,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 2 | [
[
0.24892646074295044,
0.07185052335262299,
0.8611482977867126
],
[
0.7510735392570496,
0.5718505382537842,
0.6388517022132874
],
[
0.7510735392570496,
0.9281494617462158,
0.13885173201560974
],
[
0.24892646074295044,
0.4281494915485382,
0.3611482679843902... | {
"a": 7.541741847991943,
"b": 4.956760883331299,
"c": 7.556044578552246,
"alpha": 90,
"beta": 103.40560913085938,
"gamma": 90
} | 14 | SiH4 | general_inorganic | false | null | 6.5621 | 0 | -0.008217 | false | null | null |
mp-2650 | [
"P",
"S"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 44 | 2 | [
[
0.4193177819252014,
0.6210196018218994,
0.7167389988899231
],
[
0.5806822180747986,
0.12101960182189941,
0.7832610011100769
],
[
0.5806822180747986,
0.3789803981781006,
0.2832610011100769
],
[
0.4193177819252014,
0.8789803981781006,
0.2167389839887619
... | {
"a": 6.993609428405762,
"b": 17.82798957824707,
"c": 11.165111541748047,
"alpha": 90,
"beta": 125.17300415039062,
"gamma": 90
} | 14 | P4S7 | general_inorganic | false | null | 2.7617 | 0 | -0.221088 | false | [
"sulfide"
] | null |
mp-2682 | [
"Rh",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
45,
45,
45,
45
] | 12 | 2 | [
[
0.3450874984264374,
0.6378424167633057,
0.17564551532268524
],
[
0.654912531375885,
0.13784241676330566,
0.32435446977615356
],
[
0.654912531375885,
0.36215758323669434,
0.8243544697761536
],
[
0.3450874984264374,
0.8621575832366943,
0.6756455302238464
... | {
"a": 6.653759956359863,
"b": 6.605597496032715,
"c": 6.733470439910889,
"alpha": 90,
"beta": 116.12837219238281,
"gamma": 90
} | 14 | Sb2Rh | hard_negative | false | null | 0 | 0 | -0.508644 | true | [
"metallic"
] | null |
mp-27164 | [
"P",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 30 | 2 | [
[
0.14222301542758942,
0.6694537401199341,
0.8812744617462158
],
[
0.8577769994735718,
0.1694537252187729,
0.6187255382537842
],
[
0.8577769994735718,
0.3305462896823883,
0.11872556060552597
],
[
0.14222301542758942,
0.8305462598800659,
0.38127443194389343... | {
"a": 4.607630729675293,
"b": 13.617584228515625,
"c": 6.9851274490356445,
"alpha": 90,
"beta": 101.53449249267578,
"gamma": 90
} | 14 | FeP4 | general_inorganic | false | null | 1.075 | 0.005661 | -0.36438 | false | null | null |
mp-27200 | [
"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,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | 128 | 2 | [
[
0.7018589973449707,
0.9370399713516235,
0.38731101155281067
],
[
0.2981410026550293,
0.4370400011539459,
0.11268900334835052
],
[
0.2981410026550293,
0.06295999884605408,
0.6126890182495117
],
[
0.7018589973449707,
0.5629600286483765,
0.8873109817504883
... | {
"a": 9.358266830444336,
"b": 6.684868812561035,
"c": 20.203821182250977,
"alpha": 90,
"beta": 98.04004669189453,
"gamma": 90
} | 14 | B13H19 | general_inorganic | false | null | 2.8072 | 0.026613 | -0.06627 | false | null | null |
mp-27213 | [
"Br",
"Au"
] | [
79,
79,
79,
79,
79,
79,
79,
79,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 32 | 2 | [
[
0.6236677765846252,
0.7105588912963867,
0.7843902707099915
],
[
0.37633222341537476,
0.2105589210987091,
0.7156097292900085
],
[
0.37633222341537476,
0.2894410789012909,
0.21560974419116974
],
[
0.6236677765846252,
0.7894411087036133,
0.28439024090766907... | {
"a": 6.8910651206970215,
"b": 20.569252014160156,
"c": 8.367661476135254,
"alpha": 90,
"beta": 119.5204849243164,
"gamma": 90
} | 14 | AuBr3 | general_inorganic | false | null | 0.8891 | 0 | -0.556991 | false | [
"halide"
] | null |
mp-27342 | [
"F",
"Ge"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 34 | 2 | [
[
0.12241899222135544,
0.44480225443840027,
0.7018855214118958
],
[
0.37758100032806396,
0.9448022842407227,
0.29811447858810425
],
[
0.877581000328064,
0.5551977157592773,
0.29811447858810425
],
[
0.622418999671936,
0.05519774183630943,
0.7018855214118958... | {
"a": 7.791633129119873,
"b": 7.616637229919434,
"c": 8.366744041442871,
"alpha": 90,
"beta": 93.66350555419922,
"gamma": 90
} | 14 | Ge5F12 | general_inorganic | false | null | 4.3594 | 0.000009 | -2.287585 | false | [
"halide"
] | null |
mp-27358 | [
"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,
8,
8,
8,
8
] | 28 | 2 | [
[
0.6467711329460144,
0.7606050968170166,
0.35974055528640747
],
[
0.3532288670539856,
0.260605126619339,
0.14025944471359253
],
[
0.3532288670539856,
0.239394873380661,
0.6402594447135925
],
[
0.6467711329460144,
0.7393949031829834,
0.8597405552864075
]... | {
"a": 4.582225799560547,
"b": 6.9738311767578125,
"c": 13.722861289978027,
"alpha": 90,
"beta": 92.28400421142578,
"gamma": 90
} | 14 | Se2O5 | general_inorganic | false | null | 2.9034 | 0 | -1.022063 | false | [
"oxide"
] | null |
mp-2751956 | [
"F",
"W"
] | [
74,
74,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.11191384494304657,
0.8140992522239685,
0.8608770370483398
],
[
0.6328657865524292,
0.8302015066146851,
0.38828951120376587
],
[
0.8880861401557922,
0.1859007626771927,
0.13912299275398254
],
[
0.888... | {
"a": 5.316504001617432,
"b": 5.012645244598389,
"c": 5.810719966888428,
"alpha": 90,
"beta": 121.55166625976562,
"gamma": 90
} | 14 | WF4 | general_inorganic | false | null | 0.7174 | 0.20217 | -2.404777 | false | [
"halide"
] | null |
mp-2753 | [
"S",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
0.6792469620704651,
0.769602358341217,
0.5419846773147583
],
[
0.3207530081272125,
0.26960235834121704,
0.9580153226852417
],
[
0.3207530081272125,
0.23039764165878296,
0.4580153226852417
],
[
0.6792469620704651,
0.730397641658783,
0.0419846810400486
]... | {
"a": 7.943399906158447,
"b": 13.09186840057373,
"c": 8.03598403930664,
"alpha": 90,
"beta": 103.42540740966797,
"gamma": 90
} | 14 | Tl4S3 | general_inorganic | false | null | 0.8601 | 0.009123 | -0.494336 | false | [
"sulfide"
] | null |
mp-27628 | [
"Cl",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0.7039156556129456,
0.6540103554725647,
0.6500620245933533
],
[
0.29608437418937683,
0.1540103405714035,
0.8499379754066467
],
[
0.29608437418937683,
0.3459896743297577,
0.3499380052089691
],
[
0.7039156556129456,
0.8459896445274353,
0.15006199479103088
... | {
"a": 7.297170162200928,
"b": 8.76062297821045,
"c": 11.657769203186035,
"alpha": 90,
"beta": 118.80925750732422,
"gamma": 90
} | 14 | Te3Cl2 | general_inorganic | false | null | 1.3552 | 0 | -0.332957 | false | [
"halide"
] | null |
mp-27634 | [
"Ti",
"Br"
] | [
22,
22,
22,
22,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 2 | [
[
0.24940073490142822,
0.4256167709827423,
0.3669825494289398
],
[
0.7505992650985718,
0.9256167411804199,
0.133017435669899
],
[
0.7505992650985718,
0.5743832588195801,
0.6330174207687378
],
[
0.24940073490142822,
0.07438322901725769,
0.8669825792312622
... | {
"a": 10.444174766540527,
"b": 7.006463527679443,
"c": 10.471138000488281,
"alpha": 90,
"beta": 101.76972198486328,
"gamma": 90
} | 14 | TiBr4 | general_inorganic | false | null | 2.7825 | 0.000324 | -1.658445 | false | [
"halide"
] | null |
mp-27642 | [
"Br",
"Pa"
] | [
91,
91,
91,
91,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0.7859067320823669,
0.362657755613327,
0.3388577699661255
],
[
0.21409328281879425,
0.8626577854156494,
0.1611422449350357
],
[
0.21409328281879425,
0.6373422145843506,
0.6611422300338745
],
[
0.7859067320823669,
0.13734224438667297,
0.8388577699661255
... | {
"a": 8.737079620361328,
"b": 11.541457176208496,
"c": 12.526992797851562,
"alpha": 90,
"beta": 133.1219940185547,
"gamma": 90
} | 14 | PaBr5 | general_inorganic | false | null | 1.9646 | 0 | -1.884625 | false | [
"halide"
] | null |
mp-27645 | [
"Cl",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 48 | 2 | [
[
0.11563800275325775,
0.37235501408576965,
0.3138270080089569
],
[
0.884361982345581,
0.8723549842834473,
0.18617300689220428
],
[
0.884361982345581,
0.6276450157165527,
0.6861730217933655
],
[
0.11563800275325775,
0.12764500081539154,
0.8138269782066345
... | {
"a": 9.557812690734863,
"b": 12.358242988586426,
"c": 12.876718521118164,
"alpha": 90,
"beta": 109.8115463256836,
"gamma": 90
} | 14 | ReCl5 | hard_negative | false | null | 0 | 0.054188 | -0.59487 | true | [
"halide",
"metallic"
] | null |
mp-27697 | [
"I",
"Th"
] | [
90,
90,
90,
90,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 20 | 2 | [
[
0.9946776032447815,
0.513827383518219,
0.3172869384288788
],
[
0.005322420038282871,
0.013827390037477016,
0.18271304666996002
],
[
0.005322420038282871,
0.486172616481781,
0.6827130317687988
],
[
0.9946776032447815,
0.986172616481781,
0.8172869682312012... | {
"a": 8.043560981750488,
"b": 8.194573402404785,
"c": 14.49996566772461,
"alpha": 90,
"beta": 113.88761901855469,
"gamma": 90
} | 14 | ThI4 | general_inorganic | false | null | 1.8452 | 0 | -1.539617 | false | [
"halide"
] | null |
mp-27747 | [
"Pd",
"I"
] | [
46,
46,
46,
46,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
0.23008598387241364,
0.37119096517562866,
0.002689179964363575
],
[
0.7699140310287476,
0.8711909651756287,
0.4973108172416687
],
[
0.7699140310287476,
0.6288090348243713,
0.9973108172416687
],
[
0.23008598387241364,
0.12880903482437134,
0.50268918275833... | {
"a": 6.925966262817383,
"b": 8.734743118286133,
"c": 7.016120433807373,
"alpha": 90,
"beta": 104.99625396728516,
"gamma": 90
} | 14 | PdI2 | general_inorganic | false | null | 0.9294 | 0 | -0.503004 | false | [
"halide"
] | null |
mp-27864 | [
"B",
"F"
] | [
5,
5,
5,
5,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.14156299829483032,
0.06450799852609634,
0.6309970021247864
],
[
0.8584370017051697,
0.5645080208778381,
0.8690029978752136
],
[
0.8584370017051697,
0.9354919791221619,
0.3690029978752136
],
[
0.14156299829483032,
0.43549200892448425,
0.1309970021247863... | {
"a": 4.93392276763916,
"b": 6.666656017303467,
"c": 6.60206937789917,
"alpha": 90,
"beta": 124.32642364501953,
"gamma": 90
} | 14 | BF2 | general_inorganic | false | null | 4.8986 | 0.121068 | -2.481294 | false | [
"halide"
] | null |
mp-27990 | [
"H",
"B"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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1,
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1,
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1,
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1,
1
] | 56 | 2 | [
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[
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"alpha": 90,
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} | 14 | B2H5 | general_inorganic | false | null | 6.3315 | 0.007054 | -0.058271 | false | null | null |
mp-28223 | [
"Se",
"La"
] | [
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57,
57,
57,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
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[
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[
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"alpha": 90,
"beta": 108.1207046508789,
"gamma": 90
} | 14 | LaSe2 | general_inorganic | false | null | 1.318 | 0.132598 | -1.892552 | false | null | null |
mp-28294 | [
"F",
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... | 108 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 14 | Sb11F43 | general_inorganic | false | null | 3.6232 | 0.000465 | -2.661461 | false | [
"halide"
] | null |
mp-2831849 | [
"N",
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45,
45,
45,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
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[
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[
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"alpha": 90,
"beta": 108.42180633544922,
"gamma": 90
} | 14 | RhN2 | hard_negative | false | null | 0 | 0.116564 | 0.116564 | true | [
"metallic"
] | null |
mp-28319 | [
"I",
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] | [
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78,
78,
78,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
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[
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[
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0.999680817127... | {
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"alpha": 90,
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"gamma": 90
} | 14 | PtI2 | general_inorganic | false | null | 1.2328 | 0 | -0.415802 | false | [
"halide"
] | null |
mp-28338 | [
"O",
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... | 72 | 2 | [
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[
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"alpha": 90,
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} | 14 | Mn2O7 | general_inorganic | false | null | 1.8242 | 0.334611 | -0.880407 | false | [
"oxide"
] | null |
mp-28366 | [
"B",
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] | 28 | 2 | [
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[
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"alpha": 90,
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} | 14 | Gd2B5 | hard_negative | false | null | 0 | 0 | -0.613703 | true | [
"metallic"
] | null |
mp-28391 | [
"Si",
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17
] | 20 | 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
} | 14 | SiCl4 | general_inorganic | false | null | 5.5658 | 0 | -1.351782 | false | [
"halide"
] | null |
mp-2858 | [
"O",
"Zr"
] | [
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40,
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40,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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[
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[
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],
[
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"alpha": 90,
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} | 14 | ZrO2 | general_inorganic | false | null | 3.5322 | 0 | -3.813618 | false | [
"oxide"
] | null |
mp-28860 | [
"P",
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] | 28 | 2 | [
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[
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... | {
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"alpha": 90,
"beta": 114.20506286621094,
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} | 14 | P2Se5 | general_inorganic | false | null | 1.3562 | 0.028156 | -0.031329 | false | null | null |
mp-28885 | [
"P",
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34,
34,
34,
34,
34,
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34,
34,
34
] | 32 | 2 | [
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[
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],
[
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0.5034226179122925,
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"c": 11.974352836608887,
"alpha": 90,
"beta": 115.84627532958984,
"gamma": 90
} | 14 | PSe | general_inorganic | false | null | 2.2667 | 0 | -0.090475 | false | null | null |
mp-28933 | [
"O",
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] | [
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8,
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8
] | 40 | 2 | [
[
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],
[
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[
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],
[
0.8089285492897034,
0.003491329960525036,
0.045906070619821... | {
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"c": 11.741748809814453,
"alpha": 90,
"beta": 108.44401550292969,
"gamma": 90
} | 14 | Br2O3 | general_inorganic | false | null | 1.7587 | 0 | -0.198695 | false | [
"oxide",
"halide"
] | null |
mp-29014 | [
"P",
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16
] | 40 | 2 | [
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],
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],
[
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],
[
0.7206510305404663,
0.5843296051025391,
0.33603087067604065... | {
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"c": 11.830636024475098,
"alpha": 90,
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"gamma": 90
} | 14 | P2S3 | general_inorganic | false | null | 2.5064 | 0.011436 | -0.197981 | false | [
"sulfide"
] | null |
mp-2913080 | [
"Br",
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] | [
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83,
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83,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
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[
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],
[
0.49633145332336426,
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0.9984764456... | {
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"c": 7.67169713973999,
"alpha": 90,
"beta": 107.84699249267578,
"gamma": 90
} | 14 | BiBr3 | general_inorganic | false | null | 2.8826 | 0 | -1.172513 | false | [
"halide"
] | null |
mp-29147 | [
"Cl",
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] | [
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42,
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] | 48 | 2 | [
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[
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[
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],
[
0.19008474051952362,
0.8766721487045288,
0.20710362493991852... | {
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"c": 12.2011079788208,
"alpha": 90,
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"gamma": 90
} | 14 | MoCl5 | hard_negative | false | null | 0 | 0.019491 | -0.916417 | true | [
"halide",
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] | null |
mp-29179 | [
"Cl",
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] | [
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] | 24 | 2 | [
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],
[
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],
... | {
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"alpha": 90,
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"gamma": 90
} | 14 | SnCl2 | general_inorganic | false | null | 3.1002 | 0 | -1.055039 | false | [
"halide"
] | null |
mp-29281 | [
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] | [
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... | 156 | 2 | [
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],
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],
[
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],
[
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... | {
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"alpha": 90,
"beta": 117.3984603881836,
"gamma": 90
} | 14 | Th2P11 | general_inorganic | false | null | 0.3234 | 0.026123 | -0.553078 | false | null | null |
mp-29369 | [
"F",
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] | [
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... | 144 | 2 | [
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],
[
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],
[
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"alpha": 90,
"beta": 99.7954330444336,
"gamma": 90
} | 14 | Sb7F29 | general_inorganic | false | null | 3.7106 | 0 | -2.64493 | false | [
"halide"
] | null |
mp-29502 | [
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52,
52
] | 40 | 2 | [
[
0.4194363057613373,
0.2508048415184021,
0.6918516159057617
],
[
0.5805636644363403,
0.7508048415184021,
0.8081483840942383
],
[
0.5805636644363403,
0.7491951584815979,
0.3081483840942383
],
[
0.4194363057613373,
0.2491951584815979,
0.1918516308069229
]... | {
"a": 7.2479729652404785,
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"c": 14.774264335632324,
"alpha": 90,
"beta": 90.23019409179688,
"gamma": 90
} | 14 | Al2Te3 | general_inorganic | false | null | 1.854 | 0 | -0.559025 | false | null | null |
mp-29504 | [
"F",
"Cl"
] | [
17,
17,
17,
17,
9,
9,
9,
9
] | 8 | 2 | [
[
0.8375062346458435,
0.48989617824554443,
0.7073184847831726
],
[
0.1624937355518341,
0.9898961782455444,
0.7926815152168274
],
[
0.1624937355518341,
0.5101038217544556,
0.2926815450191498
],
[
0.8375062346458435,
0.010103830136358738,
0.20731845498085022... | {
"a": 6.246156692504883,
"b": 3.792729377746582,
"c": 6.492382526397705,
"alpha": 90,
"beta": 104.68761444091797,
"gamma": 90
} | 14 | ClF | general_inorganic | false | null | 2.0897 | 0.071231 | -0.340964 | false | [
"halide"
] | null |
mp-29657 | [
"Na",
"Ge"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.5486024618148804,
0.8610081076622009,
0.14237020909786224
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[
0.9513975381851196,
0.36100807785987854,
0.8576297760009766
],
[
0.45139750838279724,
0.13899192214012146,
0.8576297760009766
],
[
0.04860249161720276,
0.6389918923377991,
0.142370209097862... | {
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"b": 6.678062915802002,
"c": 11.683493614196777,
"alpha": 90,
"beta": 115.7506103515625,
"gamma": 90
} | 14 | NaGe | general_inorganic | false | null | 0.6652 | 0 | -0.214526 | false | null | null |
mp-29767 | [
"Se",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
34,
34,
34,
34,
34,
34,
34,
34
] | 18 | 2 | [
[
0.3315805196762085,
0.6681276559829712,
0.0023791000712662935
],
[
0.6684194803237915,
0.16812768578529358,
0.49762091040611267
],
[
0.6684194803237915,
0.3318723142147064,
0.9976208806037903
],
[
0.3315805196762085,
0.8318723440170288,
0.502379119396209... | {
"a": 6.613219738006592,
"b": 4.659764766693115,
"c": 11.210465431213379,
"alpha": 90,
"beta": 101.5344009399414,
"gamma": 90
} | 14 | Pt5Se4 | hard_negative | false | null | 0 | 0 | -0.383305 | true | [
"metallic"
] | null |
mp-29907 | [
"Pd",
"Te"
] | [
52,
52,
52,
52,
52,
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52,
52,
52,
52,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 52 | 2 | [
[
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0.9958286285400391,
0.14710082113742828
],
[
0.7534760236740112,
0.49582865834236145,
0.3528991937637329
],
[
0.7534760236740112,
0.004171350039541721,
0.8528991937637329
],
[
0.24652397632598877,
0.5041713714599609,
0.64710080623626... | {
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"b": 14.092286109924316,
"c": 8.964423179626465,
"alpha": 90,
"beta": 91.59600067138672,
"gamma": 90
} | 14 | Te4Pd9 | hard_negative | false | null | 0 | 0 | -0.314602 | true | [
"metallic"
] | null |
mp-30086 | [
"Cl",
"Ge"
] | [
32,
32,
32,
32,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0.252426415681839,
0.07485467195510864,
0.14204823970794678
],
[
0.7475736141204834,
0.5748546719551086,
0.3579517602920532
],
[
0.7475736141204834,
0.9251453280448914,
0.8579517602920532
],
[
0.252426415681839,
0.42514532804489136,
0.6420482397079468
... | {
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"b": 6.557508945465088,
"c": 9.979835510253906,
"alpha": 90,
"beta": 103.31307220458984,
"gamma": 90
} | 14 | GeCl4 | general_inorganic | false | null | 4.1525 | 0 | -1.004032 | false | [
"halide"
] | null |
mp-30092 | [
"Cl",
"Ti"
] | [
22,
22,
22,
22,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0.3684055209159851,
0.5762276649475098,
0.7484620213508606
],
[
0.1315944641828537,
0.07622765004634857,
0.2515379786491394
],
[
0.6315944790840149,
0.4237723648548126,
0.2515379786491394
],
[
0.8684055209159851,
0.9237723350524902,
0.7484620213508606
... | {
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"b": 6.605962753295898,
"c": 9.87904167175293,
"alpha": 90,
"beta": 102.07347869873047,
"gamma": 90
} | 14 | TiCl4 | general_inorganic | false | null | 3.4576 | 0 | -1.725361 | false | [
"halide"
] | null |
mp-30233 | [
"Na",
"As"
] | [
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11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 80 | 2 | [
[
0.5670268535614014,
0.29425016045570374,
0.7130967378616333
],
[
0.9329731464385986,
0.7942501306533813,
0.2869032919406891
],
[
0.43297311663627625,
0.7057498693466187,
0.2869032919406891
],
[
0.06702686846256256,
0.20574983954429626,
0.7130967378616333... | {
"a": 14.283120155334473,
"b": 10.962945938110352,
"c": 15.55052375793457,
"alpha": 90,
"beta": 115.97129821777344,
"gamma": 90
} | 14 | Na3As7 | general_inorganic | false | null | 1.5304 | 0 | -0.357266 | false | null | null |
mp-30529 | [
"H",
"B"
] | [
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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5,
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5,
1,
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1,
1,
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | 64 | 2 | [
[
0.5113019943237305,
0.7104009985923767,
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],
[
0.48869800567626953,
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0.3750370144844055
],
[
0.48869800567626953,
0.2895990014076233,
0.8750370144844055
],
[
0.5113019943237305,
0.7895990014076233,
0.6249629855155945
... | {
"a": 7.0070600509643555,
"b": 8.873400688171387,
"c": 12.211031913757324,
"alpha": 90,
"beta": 120.07170867919922,
"gamma": 90
} | 14 | B5H11 | general_inorganic | false | null | 4.7917 | 0.022194 | -0.049254 | false | null | null |
mp-30544 | [
"O",
"Mo"
] | [
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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 76 | 2 | [
[
0.17700299620628357,
0.7317759990692139,
0.2736240029335022
],
[
0.822996973991394,
0.23177599906921387,
0.2263759970664978
],
[
0.822996973991394,
0.26822400093078613,
0.7263759970664978
],
[
0.17700299620628357,
0.7682240009307861,
0.7736240029335022
... | {
"a": 6.854836940765381,
"b": 5.569337844848633,
"c": 32.12448501586914,
"alpha": 90,
"beta": 101.26664733886719,
"gamma": 90
} | 14 | Mo5O14 | hard_negative | false | null | 0 | 0.005691 | -1.935371 | true | [
"oxide",
"metallic"
] | null |
mp-30590 | [
"Cu",
"La"
] | [
57,
57,
57,
57,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 28 | 2 | [
[
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0.5631164908409119,
0.26217469573020935
],
[
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0.06311648339033127,
0.23782530426979065
],
[
0.7326378226280212,
0.43688350915908813,
0.737825334072113
],
[
0.26736220717430115,
0.9368835091590881,
0.762174665927887... | {
"a": 5.0890727043151855,
"b": 10.111172676086426,
"c": 8.094797134399414,
"alpha": 90,
"beta": 92.857421875,
"gamma": 90
} | 14 | LaCu6 | hard_negative | false | null | 0 | 0.011282 | -0.114438 | true | [
"metallic"
] | null |
mp-30930 | [
"Al",
"I"
] | [
13,
13,
13,
13,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.1909494698047638,
0.003639979986473918,
0.04676467925310135
],
[
0.8090505003929138,
0.5036399960517883,
0.45323532819747925
],
[
0.8090505003929138,
0.9963600039482117,
0.9532353281974792
],
[
0.1909494698047638,
0.49636003375053406,
0.546764671802520... | {
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"b": 6.312819004058838,
"c": 12.263609886169434,
"alpha": 90,
"beta": 107.99967956542969,
"gamma": 90
} | 14 | AlI3 | general_inorganic | false | null | 3.2639 | 0 | -0.955214 | false | [
"halide"
] | null |
mp-30953 | [
"Ga",
"Br"
] | [
31,
31,
31,
31,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.19818395376205444,
0.0015108799561858177,
0.047504279762506485
],
[
0.8018160462379456,
0.5015108585357666,
0.4524957239627838
],
[
0.8018160462379456,
0.9984891414642334,
0.9524956941604614
],
[
0.19818395376205444,
0.498489111661911,
0.54750430583953... | {
"a": 9.008606910705566,
"b": 5.757535457611084,
"c": 11.190411567687988,
"alpha": 90,
"beta": 107.76302337646484,
"gamma": 90
} | 14 | GaBr3 | general_inorganic | false | null | 3.3559 | 0 | -1.237541 | false | [
"halide"
] | null |
mp-30954 | [
"Ga",
"I"
] | [
31,
31,
31,
31,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.19471462070941925,
0.004244439769536257,
0.047975338995456696
],
[
0.8052853941917419,
0.5042444467544556,
0.4520246684551239
],
[
0.8052853941917419,
0.9957555532455444,
0.9520246386528015
],
[
0.19471462070941925,
0.49575555324554443,
0.5479753613471... | {
"a": 9.796076774597168,
"b": 6.3038201332092285,
"c": 12.156548500061035,
"alpha": 90,
"beta": 108.1103286743164,
"gamma": 90
} | 14 | GaI3 | general_inorganic | false | null | 2.3721 | 0 | -0.784129 | false | [
"halide"
] | null |
mp-30967 | [
"Co",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38 | 2 | [
[
0.23386399447917938,
0.29440000653266907,
0.46078699827194214
],
[
0.7661359906196594,
0.7943999767303467,
0.03921300172805786
],
[
0.5020210146903992,
0.15957500040531158,
0.34156298637390137
],
[
0.49797898530960083,
0.6595749855041504,
0.1584369987249... | {
"a": 8.318906784057617,
"b": 11.303598403930664,
"c": 11.080540657043457,
"alpha": 90,
"beta": 125.47720336914062,
"gamma": 90
} | 14 | Tb12Co7 | hard_negative | false | null | 0 | 0 | -0.148821 | true | [
"metallic"
] | null |
mp-30969 | [
"Co",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38 | 2 | [
[
0.2348490059375763,
0.2947379946708679,
0.46183499693870544
],
[
0.7651510238647461,
0.7947379946708679,
0.03816499933600426
],
[
0.5018540024757385,
0.1584639996290207,
0.3418070077896118
],
[
0.4981459975242615,
0.6584640145301819,
0.15819300711154938
... | {
"a": 8.240686416625977,
"b": 11.148638725280762,
"c": 10.977181434631348,
"alpha": 90,
"beta": 125.1303482055664,
"gamma": 90
} | 14 | Ho12Co7 | hard_negative | false | null | 0 | 0 | -0.175436 | true | [
"metallic"
] | null |
mp-30970 | [
"Co",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38 | 2 | [
[
0.2354010045528412,
0.29486599564552307,
0.46252501010894775
],
[
0.7645990252494812,
0.7948660254478455,
0.03747500106692314
],
[
0.5018439888954163,
0.1578119993209839,
0.3419469892978668
],
[
0.49815601110458374,
0.6578119993209839,
0.1580529958009719... | {
"a": 8.203474044799805,
"b": 11.076383590698242,
"c": 10.931049346923828,
"alpha": 90,
"beta": 124.95707702636719,
"gamma": 90
} | 14 | Er12Co7 | hard_negative | false | null | 0 | 0 | -0.202082 | true | [
"metallic"
] | null |
mp-31000 | [
"N",
"O"
] | [
7,
7,
7,
7,
8,
8,
8,
8
] | 8 | 2 | [
[
0.1990469992160797,
0.12923100590705872,
0.9631649851799011
],
[
0.8009529709815979,
0.6292309761047363,
0.5368350148200989
],
[
0.8009529709815979,
0.8707690238952637,
0.03683499991893768
],
[
0.1990469992160797,
0.3707689940929413,
0.4631649851799011
... | {
"a": 6.153400897979736,
"b": 3.4719650745391846,
"c": 7.225205421447754,
"alpha": 90,
"beta": 118.54827880859375,
"gamma": 90
} | 14 | NO | hard_negative | false | null | 0 | 0.545235 | 0.030971 | true | [
"oxide",
"metallic"
] | null |
mp-31104 | [
"K",
"Bi"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
0.44672951102256775,
0.8605348467826843,
0.1506725251674652
],
[
0.053270481526851654,
0.3605348765850067,
0.8493275046348572
],
[
0.5532704591751099,
0.1394651234149933,
0.8493275046348572
],
[
0.9467295408248901,
0.6394651532173157,
0.1506725251674652
... | {
"a": 13.608206748962402,
"b": 7.307206630706787,
"c": 14.430359840393066,
"alpha": 90,
"beta": 113.3507308959961,
"gamma": 90
} | 14 | KBi | general_inorganic | false | null | 0.4308 | 0 | -0.475921 | false | null | null |
mp-31105 | [
"Rb",
"Bi"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
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83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
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[
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[
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[... | {
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} | 14 | RbBi | general_inorganic | false | null | 0.3862 | 0 | -0.34144 | false | null | null |
mp-31487 | [
"Nb",
"I"
] | [
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41,
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53,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
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[
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} | 14 | NbI5 | general_inorganic | false | null | 0.6072 | 0.016003 | -0.731133 | false | [
"halide"
] | null |
mp-32667 | [
"O",
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14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
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[
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[
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[
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"alpha": 90,
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} | 14 | SiO2 | general_inorganic | false | null | 5.3845 | 0.246879 | -3.025953 | false | [
"oxide",
"silicate"
] | null |
mp-32861 | [
"Se",
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34,
34,
34,
34,
34,
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34,
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34,
34,
34,
34
] | 22 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 14 | Rh3Se8 | hard_negative | false | null | 0 | 0.001651 | -0.453349 | true | [
"metallic"
] | null |
mp-32967 | [
"Zr",
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51,
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51
] | 44 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 14 | Zr7Sb4 | hard_negative | false | null | 0 | 0.000783 | -0.765011 | true | [
"metallic"
] | null |
mp-33137 | [
"O",
"Tc"
] | [
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43,
43,
43,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
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[
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... | {
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"alpha": 90,
"beta": 118.50629425048828,
"gamma": 90
} | 14 | TcO2 | hard_negative | false | null | 0 | 0 | -1.883365 | true | [
"oxide",
"metallic"
] | null |
mp-352 | [
"O",
"Hf"
] | [
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72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 14 | HfO2 | general_inorganic | false | null | 4.0165 | 0 | -4.019811 | false | [
"oxide"
] | null |
mp-384 | [
"Mg",
"P"
] | [
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12,
15,
15,
15,
15,
15,
15,
15,
15
] | 10 | 2 | [
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[
0.25... | {
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"alpha": 90,
"beta": 98.73307037353516,
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} | 14 | MgP4 | general_inorganic | false | null | 0.7289 | 0 | -0.298333 | false | null | null |
mp-415 | [
"N",
"Ir"
] | [
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77,
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77,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
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[
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"alpha": 90,
"beta": 107.938232421875,
"gamma": 90
} | 14 | IrN2 | general_inorganic | false | null | 0.32 | 0.165178 | 0.165178 | false | null | null |
mp-430 | [
"O",
"Ti"
] | [
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22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 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
} | 14 | TiO2 | general_inorganic | false | null | 2.2317 | 0.039484 | -3.468572 | false | [
"oxide"
] | null |
mp-504825 | [
"Cl",
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34,
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17
] | 16 | 2 | [
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],
[
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... | {
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"alpha": 90,
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"gamma": 90
} | 14 | SeCl | general_inorganic | false | null | 2.1951 | 0.019181 | -0.19946 | false | [
"halide"
] | null |
mp-504902 | [
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35,
35,
35,
35,
... | 60 | 2 | [
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[
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"alpha": 90,
"beta": 119.90311431884766,
"gamma": 90
} | 14 | SiBr2 | general_inorganic | false | null | 2.743 | 0.039191 | -1.011605 | false | [
"halide"
] | null |
mp-524 | [
"As",
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] | [
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33,
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33,
33,
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33,
33,
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33
] | 34 | 2 | [
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[
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],
[
0.805... | {
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"alpha": 90,
"beta": 123.34742736816406,
"gamma": 90
} | 14 | Ba3As14 | general_inorganic | false | null | 1.2631 | 0 | -0.447242 | false | null | null |
mp-540622 | [
"F",
"Rh"
] | [
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] | 48 | 2 | [
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],
[
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0.00374929001554... | {
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"c": 12.08993911743164,
"alpha": 90,
"beta": 99.90249633789062,
"gamma": 90
} | 14 | RhF5 | hard_negative | false | null | 0 | 0 | -1.487064 | true | [
"halide",
"metallic"
] | null |
mp-540625 | [
"Ge",
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] | [
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34
] | 48 | 2 | [
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],
[
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],
[
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],
[
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... | {
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"alpha": 90,
"beta": 91.07959747314453,
"gamma": 90
} | 14 | GeSe2 | general_inorganic | false | null | 1.7063 | 0 | -0.579322 | false | null | null |
mp-540668 | [
"B",
"S"
] | [
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16
] | 48 | 2 | [
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],
[
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],
[
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],
[
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0.86663681268692... | {
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"c": 21.960493087768555,
"alpha": 90,
"beta": 108.22077178955078,
"gamma": 90
} | 14 | BS2 | general_inorganic | false | null | 2.5677 | 0 | -0.72897 | false | [
"sulfide"
] | null |
mp-540829 | [
"F",
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] | [
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] | 48 | 2 | [
[
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[
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],
[
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0.498028904199600... | {
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"c": 12.287044525146484,
"alpha": 90,
"beta": 99.4619369506836,
"gamma": 90
} | 14 | RuF5 | general_inorganic | false | null | 0.7102 | 0 | -1.872036 | false | [
"halide"
] | null |
mp-540830 | [
"F",
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] | [
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] | 48 | 2 | [
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],
[
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],
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],
[
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0.998146295547... | {
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"alpha": 90,
"beta": 99.22762298583984,
"gamma": 90
} | 14 | OsF5 | hard_negative | false | null | 0 | 0 | -1.834322 | true | [
"halide",
"metallic"
] | null |
mp-540922 | [
"Cr",
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] | [
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] | 32 | 2 | [
[
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],
[
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],
[
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],
[
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0.674023270606... | {
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"alpha": 90,
"beta": 117.85775756835938,
"gamma": 90
} | 14 | CrTe3 | general_inorganic | false | null | 0.1806 | 0 | -0.450522 | false | null | null |
mp-541053 | [
"Si",
"I"
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... | 60 | 2 | [
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[
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} | 14 | SiI2 | general_inorganic | false | null | 2.3855 | 0.025878 | -0.557895 | false | [
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mp-541341 | [
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[
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} | 14 | PtF5 | hard_negative | false | null | 0 | 0.00427 | -1.240685 | true | [
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mp-541610 | [
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35
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[
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} | 14 | GeBr2 | general_inorganic | false | null | 2.597 | 0 | -0.927985 | false | [
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mp-542570 | [
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} | 14 | AsSe | general_inorganic | false | null | 1.368 | 0 | -0.119492 | false | null | null |
mp-542604 | [
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] | 32 | 2 | [
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"alpha": 90,
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} | 14 | AsS | general_inorganic | false | null | 2.0999 | 0.024731 | -0.13485 | false | [
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mp-542622 | [
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[
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} | 14 | P4O7 | general_inorganic | false | null | 4.3719 | 0.051167 | -2.13071 | false | [
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mp-542630 | [
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} | 14 | P4S9 | general_inorganic | false | null | 2.7085 | 0 | -0.218669 | false | [
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mp-542635 | [
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} | 14 | SeN | general_inorganic | false | null | 1.8778 | 0.633989 | 0.633989 | false | null | null |
mp-542738 | [
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} | 14 | SN | general_inorganic | false | null | 2.3579 | 0.369965 | 0.369965 | false | [
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mp-554340 | [
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9,
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[
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} | 14 | CrF2 | hard_negative | false | null | 0.0064 | 0 | -2.822884 | false | [
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mp-554799 | [
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[
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} | 14 | VF4 | general_inorganic | false | null | 2.2417 | 0 | -3.037462 | false | [
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mp-555096 | [
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16,
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16
] | 12 | 2 | [
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[
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} | 14 | PrS2 | general_inorganic | false | null | 0.3463 | 0 | -2.010773 | false | [
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mp-556425 | [
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... | 80 | 2 | [
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[
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} | 14 | SbF4 | general_inorganic | false | null | 3.4513 | 0 | -2.658437 | false | [
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mp-556654 | [
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... | {
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} | 14 | SiO2 | general_inorganic | false | null | 5.607 | 0.012055 | -3.260777 | false | [
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mp-556882 | [
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] | 48 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 14 | SiO2 | general_inorganic | false | null | 5.6423 | 0.010804 | -3.262027 | false | [
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] | null |
mp-558149 | [
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] | 32 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 14 | BF3 | general_inorganic | false | null | 8.1417 | 0.00139 | -2.926267 | false | [
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] | null |
mp-558247 | [
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] | 60 | 2 | [
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[
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... | {
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} | 14 | Mo4O11 | hard_negative | false | null | 0.0353 | 0.00504 | -1.940047 | false | [
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] | null |
mp-559140 | [
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] | 12 | 2 | [
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[
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"c": 5.641374588012695,
"alpha": 90,
"beta": 120.17526245117188,
"gamma": 90
} | 14 | MoO2 | hard_negative | false | null | 0 | 0.194016 | -1.827539 | true | [
"oxide",
"metallic"
] | null |
mp-559771 | [
"O",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
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,... | 68 | 2 | [
[
0.35944700241088867,
0.33417800068855286,
0.6226109862327576
],
[
0.8725619912147522,
0.6497439742088318,
0.12492299824953079
],
[
0.6405529975891113,
0.8341779708862305,
0.8773890137672424
],
[
0.5850250124931335,
0.32965001463890076,
0.3763720095157623... | {
"a": 6.967516899108887,
"b": 12.157309532165527,
"c": 13.418089866638184,
"alpha": 90,
"beta": 100.36504364013672,
"gamma": 90
} | 14 | Pr6O11 | hard_negative | false | null | 0 | 0.053913 | -3.23662 | true | [
"oxide",
"metallic"
] | null |
mp-559956 | [
"O",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 112 | 2 | [
[
0.12916700541973114,
0.8944029808044434,
0.8770880103111267
],
[
0.8784400224685669,
0.4940260052680969,
0.12980300188064575
],
[
0.9103249907493591,
0.6021280288696289,
0.6187689900398254
],
[
0.08967500180006027,
0.10212799906730652,
0.8812310099601746... | {
"a": 6.94847297668457,
"b": 20.298629760742188,
"c": 13.415160179138184,
"alpha": 90,
"beta": 101.01889038085938,
"gamma": 90
} | 14 | Pr5O9 | hard_negative | false | null | 0 | 0.075421 | -3.254285 | true | [
"oxide",
"metallic"
] | null |
mp-560366 | [
"F",
"Xe"
] | [
54,
54,
54,
54,
54,
54,
54,
54,
54,
54,
54,
54,
54,
54,
54,
54,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
... | 112 | 2 | [
[
0.09397900104522705,
0.8681359887123108,
0.7058129906654358
],
[
0.20824800431728363,
0.984263002872467,
0.09578700363636017
],
[
0.6087319850921631,
0.08982300013303757,
0.1996929943561554
],
[
0.3109090030193329,
0.9981110095977783,
0.3932430148124695
... | {
"a": 15.152775764465332,
"b": 8.886361122131348,
"c": 15.266866683959961,
"alpha": 90,
"beta": 110.4825668334961,
"gamma": 90
} | 14 | XeF6 | general_inorganic | false | null | 2.7932 | 0 | -0.793573 | false | [
"halide"
] | null |
mp-561397 | [
"O",
"S"
] | [
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.17794792354106903,
0.4748753011226654,
0.7939673066139221
],
[
0.8220520615577698,
0.525124728679657,
0.20603269338607788
],
[
0.17794792354106903,
0.025124700739979744,
0.2939673066139221
],
[
0.8220520615577698,
0.974875271320343,
0.7060326933860779
... | {
"a": 6.1389336585998535,
"b": 4.061139106750488,
"c": 9.085302352905273,
"alpha": 90,
"beta": 109.66191864013672,
"gamma": 90
} | 14 | SO3 | general_inorganic | false | null | 5.1612 | 0 | -1.580818 | false | [
"oxide",
"sulfide"
] | null |
mp-562001 | [
"O",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 56 | 2 | [
[
0.2200540006160736,
0.6141560077667236,
0.8230599761009216
],
[
0.934054970741272,
0.3031420111656189,
0.06820599734783173
],
[
0.6840670108795166,
0.23681500554084778,
0.5310570001602173
],
[
0.43584200739860535,
0.4296880066394806,
0.8822100162506104
... | {
"a": 17.827119827270508,
"b": 9.349774360656738,
"c": 24.333234786987305,
"alpha": 90,
"beta": 100.2000961303711,
"gamma": 90
} | 14 | Cs11O3 | hard_negative | false | null | 0 | 0.005619 | -0.781879 | true | [
"oxide",
"metallic"
] | null |
mp-562412 | [
"F",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 22 | 2 | [
[
0.7487323880195618,
0.31495484709739685,
0.024164339527487755
],
[
0.2512676417827606,
0.6850451827049255,
0.9758356809616089
],
[
0.2512676417827606,
0.8149548172950745,
0.4758356511592865
],
[
0.7487323880195618,
0.18504515290260315,
0.5241643190383911... | {
"a": 4.906407833099365,
"b": 11.112372398376465,
"c": 6.907390117645264,
"alpha": 90,
"beta": 128.61395263671875,
"gamma": 90
} | 14 | Ag3F8 | general_inorganic | false | null | 0.3069 | 0 | -1.198028 | false | [
"halide"
] | null |
mp-567201 | [
"Cu",
"Pr"
] | [
59,
59,
59,
59,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 28 | 2 | [
[
0.7413988709449768,
0.06330352276563644,
0.2384510636329651
],
[
0.2586011290550232,
0.936696469783783,
0.7615489363670349
],
[
0.7413988709449768,
0.43669646978378296,
0.7384510636329651
],
[
0.2586011290550232,
0.563303530216217,
0.2615489363670349
]... | {
"a": 5.082051753997803,
"b": 10.050966262817383,
"c": 8.009612083435059,
"alpha": 90,
"beta": 91.42811584472656,
"gamma": 90
} | 14 | PrCu6 | hard_negative | false | null | 0 | 0.010206 | -0.114351 | true | [
"metallic"
] | null |
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