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-1443442 | [
"F",
"V"
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.9264730215072632,
0.75
],
[
0,
0.07352700084447861,
0.25
],
[
0.27645450830459595,
0.5190184712409973,
0.8871669769287109
],
[
0.... | {
"a": 8.845731735229492,
"b": 6.214049816131592,
"c": 7.551087856292725,
"alpha": 90,
"beta": 115.25101470947266,
"gamma": 90
} | 15 | VF5 | general_inorganic | false | null | 2.5453 | 0.065366 | -2.77566 | false | [
"halide"
] | null |
mp-1575 | [
"C",
"Ca"
] | [
20,
20,
20,
20,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0,
0.17451594769954681,
0.25
],
[
0,
0.825484037399292,
0.75
],
[
0.5,
0.674515962600708,
0.25
],
[
0.5,
0.325484037399292,
0.75
],
[
0.21981105208396912,
0.6405161619186401,
0.4398830831050873
],
[
0.7801889777183533,
0.64051... | {
"a": 6.59565544128418,
"b": 4.162572383880615,
"c": 7.384099006652832,
"alpha": 90,
"beta": 107.31743621826172,
"gamma": 90
} | 15 | CaC2 | general_inorganic | false | null | 2.0383 | 0 | -0.13803 | false | null | null |
mp-16713 | [
"B",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
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
] | 56 | 2 | [
[
0.11825090646743774,
0.06409376859664917,
0.22091083228588104
],
[
0.38174909353256226,
0.5640937685966492,
0.27908918261528015
],
[
0.38174909353256226,
0.43590623140335083,
0.7790891528129578
],
[
0.11825090646743774,
0.9359062314033508,
0.720910847187... | {
"a": 15.344274520874023,
"b": 7.340595245361328,
"c": 7.3774590492248535,
"alpha": 90,
"beta": 109.9171142578125,
"gamma": 90
} | 15 | Pr2B5 | hard_negative | false | null | 0 | 0 | -0.546931 | true | [
"metallic"
] | null |
mp-1705 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.6380394697189331,
0.741470217704773,
0.7800678610801697
],
[
0.8619605302810669,
0.24147018790245056,
0.7199321389198303
],
[
0.8619605302810669,
0.758529782295227,
0.21993210911750793
],
[
0.6380394697189331,
0.25852981209754944,
0.28006789088249207
... | {
"a": 12.688443183898926,
"b": 4.795660495758057,
"c": 5.447398662567139,
"alpha": 90,
"beta": 103.84317779541016,
"gamma": 90
} | 15 | Sb2O5 | general_inorganic | false | null | 0.5057 | 0 | -1.748034 | false | [
"oxide"
] | null |
mp-1780502 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.75,
0.25,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.5
],
[
0.25,
0.75,
0
],
[
0.5,
0,
0
],
[
0.7806735038757324,
0.480857491493... | {
"a": 8.259719848632812,
"b": 8.497708320617676,
"c": 5.8981242179870605,
"alpha": 90,
"beta": 134.39788818359375,
"gamma": 90
} | 15 | VO2 | general_inorganic | false | null | 1.1092 | 0.204572 | -2.317896 | false | [
"oxide"
] | null |
mp-1819 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.28590571880340576,
0.75
],
[
0,
0.7140942811965942,
0.25
],
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0
],
[
0.5,
0.7859057188034058,
0.75
],
[
0.5,
0.21409426629543304,
0.25
],
[
0.25,
0.25,
0.5
],
[
... | {
"a": 12.091676712036133,
"b": 4.860892295837402,
"c": 5.397557258605957,
"alpha": 90,
"beta": 104.34276580810547,
"gamma": 90
} | 15 | SbO2 | general_inorganic | false | null | 2.0288 | 0 | -1.839007 | false | [
"oxide"
] | null |
mp-1975157 | [
"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,
8,
8,
8,
8
] | 36 | 2 | [
[
0.744431734085083,
0.0642702728509903,
0.48301565647125244
],
[
0.2555682957172394,
0.0642702728509903,
0.016984334215521812
],
[
0.755568265914917,
0.4357297122478485,
0.5169843435287476
],
[
0.24443170428276062,
0.4357297122478485,
0.9830156564712524
... | {
"a": 5.477267265319824,
"b": 8.23752498626709,
"c": 8.97535514831543,
"alpha": 90,
"beta": 95.15247344970703,
"gamma": 90
} | 15 | VO2 | general_inorganic | false | null | 0.1422 | 0.077354 | -2.445114 | false | [
"oxide"
] | null |
mp-2019077 | [
"Pd",
"Pb"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 2 | [
[
0.6712710857391357,
0.9145730137825012,
0.5923184752464294
],
[
0.32872888445854187,
0.9145730137825012,
0.9076815247535706
],
[
0.4212403893470764,
0.24831780791282654,
0.8425710201263428
],
[
0.5787596106529236,
0.24831780791282654,
0.6574289798736572
... | {
"a": 12.420814514160156,
"b": 7.765037536621094,
"c": 7.393198490142822,
"alpha": 90,
"beta": 121.21340942382812,
"gamma": 90
} | 15 | Pd5Pb3 | hard_negative | false | null | 0 | 0.007402 | -0.277686 | true | [
"metallic"
] | null |
mp-22749 | [
"C",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
6,
6,
6,
6,
6,
6,
6,
6
] | 28 | 2 | [
[
0.783584475517273,
0.5903174877166748,
0.6934599876403809
],
[
0.716415524482727,
0.090317502617836,
0.8065400123596191
],
[
0.716415524482727,
0.9096825122833252,
0.30654001235961914
],
[
0.783584475517273,
0.4096825122833252,
0.19346000254154205
],
... | {
"a": 11.624292373657227,
"b": 4.474470138549805,
"c": 4.997433185577393,
"alpha": 90,
"beta": 97.41850280761719,
"gamma": 90
} | 15 | Mn5C2 | hard_negative | false | null | 0 | 0.017723 | -0.00285 | true | [
"metallic"
] | null |
mp-23257 | [
"F",
"I"
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9... | 120 | 2 | [
[
0.7852761149406433,
0.6837209463119507,
0.15446145832538605
],
[
0.7147238850593567,
0.1837209314107895,
0.34553852677345276
],
[
0.7147238850593567,
0.8162790536880493,
0.8455385565757751
],
[
0.7852761149406433,
0.3162790536880493,
0.6544614434242249
... | {
"a": 14.920681953430176,
"b": 6.800917625427246,
"c": 17.991151809692383,
"alpha": 90,
"beta": 93.03653717041016,
"gamma": 90
} | 15 | IF5 | general_inorganic | false | null | 4.6921 | 0 | -1.969306 | false | [
"halide"
] | null |
mp-2617 | [
"B",
"Pd"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 28 | 2 | [
[
0.1143568754196167,
0.2975817918777466,
0.5785027742385864
],
[
0.3856431245803833,
0.7975817918777466,
0.9214972257614136
],
[
0.3856431245803833,
0.20241820812225342,
0.42149725556373596
],
[
0.1143568754196167,
0.7024182081222534,
0.07850275188684464
... | {
"a": 12.86388874053955,
"b": 4.972092151641846,
"c": 5.498139381408691,
"alpha": 90,
"beta": 97.0752944946289,
"gamma": 90
} | 15 | B2Pd5 | hard_negative | false | null | 0 | 0.008754 | -0.259664 | true | [
"metallic"
] | null |
mp-27148 | [
"Be",
"P"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 48 | 2 | [
[
0.8297203183174133,
0.060842301696538925,
0.07407913357019424
],
[
0.5831446051597595,
0.8144122362136841,
0.07539577037096024
],
[
0.4168553948402405,
0.18558776378631592,
0.9246042370796204
],
[
0.17027971148490906,
0.9391577243804932,
0.92592084407806... | {
"a": 10.03529167175293,
"b": 10.034012794494629,
"c": 7.91790246963501,
"alpha": 90,
"beta": 108.44813537597656,
"gamma": 90
} | 15 | BeP2 | general_inorganic | false | null | 0.8362 | 0 | -0.319383 | false | null | null |
mp-27436 | [
"Cl",
"Pa"
] | [
91,
91,
91,
91,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.5,
0.570607602596283,
0.25
],
[
0.5,
0.42939236760139465,
0.75
],
[
0,
0.07060763239860535,
0.25
],
[
0,
0.929392397403717,
0.75
],
[
0.5002103447914124,
0.6273519992828369,
0.5643489360809326
],
[
0.49978965520858765,
0.627... | {
"a": 8.177962303161621,
"b": 11.615798950195312,
"c": 8.456421852111816,
"alpha": 90,
"beta": 106.61659240722656,
"gamma": 90
} | 15 | PaCl5 | general_inorganic | false | null | 2.4189 | 0 | -2.019352 | false | [
"halide"
] | null |
mp-2746678 | [
"Ge",
"Br"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0.7469149231910706,
0.37926068902015686,
0.7248950600624084
],
[
0.7530850768089294,
0.8792607188224792,
0.7751049399375916
],
[
0.7530850768089294,
0.12073930352926254,
0.27510491013526917
],
[
0.7469149231910706,
0.6207392811775208,
0.22489507496356964... | {
"a": 13.501008033752441,
"b": 8.93955135345459,
"c": 7.007687568664551,
"alpha": 90,
"beta": 109.92086791992188,
"gamma": 90
} | 15 | GeBr2 | general_inorganic | false | null | 2.8296 | 0.010964 | -0.573871 | false | [
"halide"
] | null |
mp-27467 | [
"S",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
... | 56 | 2 | [
[
0.16079458594322205,
0.8407441973686218,
0.5459768176078796
],
[
0.33920541405677795,
0.3407441973686218,
0.9540231823921204
],
[
0.8392054438591003,
0.15925578773021698,
0.45402318239212036
],
[
0.6607945561408997,
0.6592558026313782,
0.0459768287837505... | {
"a": 14.213543891906738,
"b": 5.281774044036865,
"c": 14.840079307556152,
"alpha": 90,
"beta": 118.06881713867188,
"gamma": 90
} | 15 | Ta6S | hard_negative | false | null | 0 | 0.011476 | -0.328783 | true | [
"sulfide",
"metallic"
] | null |
mp-2752817 | [
"Cl",
"Np"
] | [
93,
93,
93,
93,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0,
0.3784416615962982,
0.75
],
[
0,
0.6215583682060242,
0.25
],
[
0.5,
0.8784416317939758,
0.75
],
[
0.5,
0.12155833840370178,
0.25
],
[
0.5837626457214355,
0.2847554385662079,
0.5541219711303711
],
[
0.08376263827085495,
0.21... | {
"a": 7.598634243011475,
"b": 11.774637222290039,
"c": 6.977524757385254,
"alpha": 90,
"beta": 122.81288146972656,
"gamma": 90
} | 15 | NpCl4 | general_inorganic | false | null | 1.1679 | 0 | -2.054876 | false | [
"halide"
] | null |
mp-2767639 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0,
0.27679163217544556,
0.75
],
[
0.25,
0.25,
0.5
],
[
0.5,
0.22320835292339325,
0.25
],
[
0.25,
0.75,
0
],
[
0.5,
0.7767916321754456,
0.75
],
[
0.75,
0.75,
0.5
],
[
0,
0.7232083678245544,
0.25
],
[
... | {
"a": 9.856489181518555,
"b": 3.056680202484131,
"c": 5.28224515914917,
"alpha": 90,
"beta": 100.26374053955078,
"gamma": 90
} | 15 | FeO | hard_negative | false | null | 0 | 0.10932 | -1.25146 | true | [
"oxide",
"metallic"
] | null |
mp-27857 | [
"Br",
"Pd"
] | [
46,
46,
46,
46,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.6287463903427124,
0.16880418360233307,
0.8010650873184204
],
[
0.3712536096572876,
0.16880418360233307,
0.6989349126815796
],
[
0.3712536096572876,
... | {
"a": 13.251791954040527,
"b": 4.11482572555542,
"c": 6.599629878997803,
"alpha": 90,
"beta": 101.33399200439453,
"gamma": 90
} | 15 | PdBr2 | general_inorganic | false | null | 0.9792 | 0 | -0.694771 | false | [
"halide"
] | null |
mp-2794 | [
"C",
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26,
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] | 28 | 2 | [
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} | 15 | Fe5C2 | hard_negative | false | null | 0 | 0.059859 | 0.059859 | true | [
"metallic"
] | null |
mp-28256 | [
"V",
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[
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} | 15 | V2Se9 | general_inorganic | false | null | 0.722 | 0 | -0.45851 | false | null | null |
mp-28266 | [
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46,
46,
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46
] | 12 | 2 | [
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[
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"alpha": 90,
"beta": 121.70442199707031,
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} | 15 | P2Pd | general_inorganic | false | null | 0.3419 | 0 | -0.428247 | false | null | null |
mp-28268 | [
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] | 32 | 2 | [
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"alpha": 90,
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} | 15 | PtI3 | general_inorganic | false | null | 0.3481 | 0 | -0.431067 | false | [
"halide"
] | null |
mp-2843 | [
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"alpha": 90,
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} | 15 | SnF2 | general_inorganic | false | null | 3.2704 | 0 | -2.375957 | false | [
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] | null |
mp-287 | [
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"alpha": 90,
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} | 15 | UF4 | hard_negative | false | null | 0 | 0 | -4.02801 | true | [
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] | null |
mp-28878 | [
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[
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"alpha": 90,
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} | 15 | RbTe6 | hard_negative | false | null | 0 | 0.080473 | -0.261896 | true | [
"metallic"
] | null |
mp-29711 | [
"Te",
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] | 20 | 2 | [
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[
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"alpha": 90,
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} | 15 | Tl2Te3 | general_inorganic | false | null | 0.6389 | 0 | -0.444227 | false | null | null |
mp-30367 | [
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] | 28 | 2 | [
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"alpha": 90,
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} | 15 | Ca5Au2 | hard_negative | false | null | 0 | 0 | -0.572747 | true | [
"metallic"
] | null |
mp-30523 | [
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... | 64 | 2 | [
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[
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"alpha": 90,
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} | 15 | Ta3As | hard_negative | false | null | 0 | 0.009847 | -0.374538 | true | [
"metallic"
] | null |
mp-30622 | [
"Ru",
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] | 28 | 2 | [
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[
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"alpha": 90,
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} | 15 | Dy5Ru2 | hard_negative | false | null | 0 | 0 | -0.349004 | true | [
"metallic"
] | null |
mp-30826 | [
"Pd",
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82,
... | 88 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 15 | Pd13Pb9 | hard_negative | false | null | 0 | 0.019548 | -0.260624 | true | [
"metallic"
] | null |
mp-30987 | [
"O",
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] | 32 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 15 | V3O5 | hard_negative | false | null | 0 | 0.036715 | -2.493303 | true | [
"oxide",
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] | null |
mp-31033 | [
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[
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0... | {
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"alpha": 90,
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} | 15 | HfF4 | general_inorganic | false | null | 5.4058 | 0 | -4.101514 | false | [
"halide"
] | null |
mp-31034 | [
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[
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0.83... | {
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"alpha": 90,
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} | 15 | ThF4 | general_inorganic | false | null | 6.529 | 0 | -4.425086 | false | [
"halide"
] | null |
mp-31050 | [
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] | 36 | 2 | [
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[
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"alpha": 90,
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} | 15 | Cl2O7 | general_inorganic | false | null | 3.6753 | 0 | -0.302586 | false | [
"oxide",
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] | null |
mp-3216704 | [
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] | 20 | 2 | [
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[
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]... | {
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"alpha": 90,
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"gamma": 90
} | 15 | Yb2S3 | general_inorganic | false | null | 2.5394 | 0 | -2.331693 | false | [
"sulfide"
] | null |
mp-32566 | [
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] | 32 | 2 | [
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[
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"alpha": 90,
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} | 15 | Si3O | general_inorganic | false | null | 0.1592 | 0.450911 | -0.776401 | false | [
"oxide",
"silicate"
] | null |
mp-32570 | [
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[
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} | 15 | Al2O3 | general_inorganic | false | null | 4.1416 | 0.039524 | -3.387027 | false | [
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] | null |
mp-32654 | [
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} | 15 | Sc2Te3 | hard_negative | false | null | 0 | 0.04113 | -1.439361 | true | [
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] | null |
mp-34688 | [
"O",
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22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
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[
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0.878... | {
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} | 15 | TiO2 | general_inorganic | false | null | 1.9546 | 0.014502 | -3.493553 | false | [
"oxide"
] | null |
mp-504787 | [
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[
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} | 15 | NpF4 | hard_negative | false | null | 0 | 0 | -4.01096 | true | [
"halide",
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] | null |
mp-540675 | [
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... | 80 | 2 | [
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[
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} | 15 | SeCl4 | general_inorganic | false | null | 3.0664 | 0 | -0.349826 | false | [
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mp-540783 | [
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[
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"alpha": 90,
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} | 15 | OsO4 | general_inorganic | false | null | 3.2877 | 0.000798 | -1.528395 | false | [
"oxide"
] | null |
mp-541013 | [
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} | 15 | TiI4 | general_inorganic | false | null | 1.0859 | 0 | -1.031189 | false | [
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mp-541155 | [
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] | 40 | 2 | [
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} | 15 | VS4 | general_inorganic | false | null | 0.9239 | 0 | -0.951063 | false | [
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] | null |
mp-542001 | [
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} | 15 | CeF4 | general_inorganic | false | null | 2.1473 | 0 | -4.057657 | false | [
"halide"
] | null |
mp-542794 | [
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... | 60 | 2 | [
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[
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"alpha": 90,
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} | 15 | Fe7S8 | hard_negative | false | null | 0 | 0.126397 | -0.649051 | true | [
"sulfide",
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] | null |
mp-542844 | [
"O",
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] | 28 | 2 | [
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[
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"alpha": 90,
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} | 15 | V2O5 | general_inorganic | false | null | 1.396 | 0.060634 | -2.228388 | false | [
"oxide"
] | null |
mp-542846 | [
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16
] | 32 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 15 | AsS | general_inorganic | false | null | 2.0204 | 0.003198 | -0.156382 | false | [
"sulfide"
] | null |
mp-547094 | [
"O",
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8,
8,
8,
8,
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8
] | 20 | 2 | [
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[
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0... | {
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"alpha": 90,
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"gamma": 90
} | 15 | RuO4 | general_inorganic | false | null | 2.3853 | 0.000182 | -1.181792 | false | [
"oxide"
] | null |
mp-554714 | [
"O",
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] | 28 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 15 | Np2O5 | hard_negative | false | null | 0 | 0 | -3.44852 | true | [
"oxide",
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] | null |
mp-554855 | [
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... | 80 | 2 | [
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],
[
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"alpha": 90,
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} | 15 | CrF4 | general_inorganic | false | null | 1.5712 | 0 | -2.60675 | false | [
"halide"
] | null |
mp-556560 | [
"F",
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25,
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9,
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] | 16 | 2 | [
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[
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0.765381991863250... | {
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"alpha": 90,
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"gamma": 90
} | 15 | MnF3 | general_inorganic | false | null | 0.4936 | 0 | -2.764831 | false | [
"halide"
] | null |
mp-556754 | [
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] | 32 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 15 | Ti3O5 | hard_negative | false | null | 0 | 0.001519 | -3.380615 | true | [
"oxide",
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] | null |
mp-557837 | [
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] | 24 | 2 | [
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"alpha": 90,
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} | 15 | SiO2 | general_inorganic | false | null | 5.6449 | 0.008338 | -3.264493 | false | [
"oxide",
"silicate"
] | null |
mp-557993 | [
"O",
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] | 24 | 2 | [
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[
0.7... | {
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"alpha": 90,
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} | 15 | BiO2 | general_inorganic | false | null | 1.1596 | 0 | -1.459764 | false | [
"oxide"
] | null |
mp-558380 | [
"F",
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24,
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9,
9,
9,
9,
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] | 28 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 15 | Cr2F5 | general_inorganic | false | null | 1.5997 | 0.00259 | -2.944371 | false | [
"halide"
] | null |
mp-560064 | [
"O",
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14,
14,
... | 192 | 2 | [
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[
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"alpha": 90,
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} | 15 | SiO2 | general_inorganic | false | null | 5.7215 | 0.020004 | -3.252828 | false | [
"oxide",
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] | null |
mp-562065 | [
"O",
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8,
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8
] | 48 | 2 | [
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[
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0.17648719251155... | {
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"c": 6.953923225402832,
"alpha": 90,
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"gamma": 90
} | 15 | PO2 | general_inorganic | false | null | 4.5183 | 0.021672 | -2.264104 | false | [
"oxide",
"phosphate"
] | null |
mp-567415 | [
"B",
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] | 56 | 2 | [
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[
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[
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0.2771680951118... | {
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"alpha": 90,
"beta": 109.13203430175781,
"gamma": 90
} | 15 | Nd2B5 | hard_negative | false | null | 0 | 0 | -0.579151 | true | [
"metallic"
] | null |
mp-567907 | [
"N",
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7,
7,
7,
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7
] | 32 | 2 | [
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[
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"c": 9.163619995117188,
"alpha": 90,
"beta": 115.75810241699219,
"gamma": 90
} | 15 | P3N5 | general_inorganic | false | null | 3.56 | 0 | -0.489873 | false | null | null |
mp-567963 | [
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71,
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77,
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77
] | 28 | 2 | [
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[
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[
0.409200102090835... | {
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"alpha": 90,
"beta": 96.91374969482422,
"gamma": 90
} | 15 | Lu5Ir2 | hard_negative | false | null | 0 | 0 | -0.74334 | true | [
"metallic"
] | null |
mp-568394 | [
"Cl",
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17
] | 32 | 2 | [
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[
0,
... | {
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"alpha": 90,
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"gamma": 90
} | 15 | MoCl3 | general_inorganic | false | null | 0.5997 | 0.035103 | -0.999105 | false | [
"halide"
] | null |
mp-568546 | [
"Br",
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... | 192 | 2 | [
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[
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],
[
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"c": 19.863035202026367,
"alpha": 90,
"beta": 104.42414093017578,
"gamma": 90
} | 15 | In5Br7 | general_inorganic | false | null | 2.1443 | 0.005122 | -1.041482 | false | [
"halide"
] | null |
mp-569032 | [
"Pr",
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79,
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79
] | 28 | 2 | [
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[
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],
[
0.3030688762664795,
0.9... | {
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"c": 9.151363372802734,
"alpha": 90,
"beta": 99.88870239257812,
"gamma": 90
} | 15 | PrAu6 | hard_negative | false | null | 0 | 0.002867 | -0.413725 | true | [
"metallic"
] | null |
mp-569059 | [
"I",
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53
] | 40 | 2 | [
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[
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0.12420929223299026... | {
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"alpha": 90,
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"gamma": 90
} | 15 | HfI4 | general_inorganic | false | null | 2.3487 | 0 | -1.216609 | false | [
"halide"
] | null |
mp-569404 | [
"B",
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5
] | 28 | 2 | [
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[
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[
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... | {
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"alpha": 90,
"beta": 101.90867614746094,
"gamma": 90
} | 15 | Ni4B3 | hard_negative | false | null | 0 | 0.002018 | -0.275182 | true | [
"metallic"
] | null |
mp-569561 | [
"Cl",
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] | [
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52,
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... | 80 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 15 | TeCl4 | general_inorganic | false | null | 3.1165 | 0 | -0.639768 | false | [
"halide"
] | null |
mp-570355 | [
"Cl",
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] | [
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17,
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17,
17,
17,
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17,
17
] | 20 | 2 | [
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[
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[
0.37082743644714355,
0.4... | {
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"alpha": 90,
"beta": 116.39117431640625,
"gamma": 90
} | 15 | PbCl4 | general_inorganic | false | null | 2.0991 | 0.091373 | -0.693869 | false | [
"halide"
] | null |
mp-570553 | [
"P",
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] | 40 | 2 | [
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[
... | {
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"alpha": 90,
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} | 15 | FeP4 | general_inorganic | false | null | 0.8049 | 0 | -0.370042 | false | null | null |
mp-570651 | [
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13,
... | 84 | 2 | [
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],
[
0.46744099259376... | {
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"alpha": 90,
"beta": 96.64960479736328,
"gamma": 90
} | 15 | Al17Mo4 | hard_negative | false | null | 0 | 0.002946 | -0.298053 | true | [
"metallic"
] | null |
mp-571193 | [
"P",
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 80 | 2 | [
[
0.684064507484436,
0.19858737289905548,
0.8184633851051331
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[
0.9252705574035645,
0.8824328184127808,
0.5702028274536133
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[
0.5747294425964355,
0.38243281841278076,
0.9297971725463867
],
[
0.815935492515564,
0.6985873579978943,
0.6815366148948669
]... | {
"a": 10.4628267288208,
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"c": 21.728410720825195,
"alpha": 90,
"beta": 94.86884307861328,
"gamma": 90
} | 15 | MnP4 | general_inorganic | false | null | 0.5243 | 0.004488 | -0.35499 | false | null | null |
mp-571424 | [
"Cl",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
17,
17,
17,
17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 2 | [
[
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0.5014114379882812,
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[
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[
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[
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[
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0.75
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[
0.5,
0.6524248719215393,
0.75
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[
0,
... | {
"a": 6.073129653930664,
"b": 10.518386840820312,
"c": 12.235363006591797,
"alpha": 90,
"beta": 90.3212890625,
"gamma": 90
} | 15 | TiCl3 | hard_negative | false | null | 0.0193 | 0.000306 | -1.806876 | false | [
"halide"
] | null |
mp-573812 | [
"As",
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55,
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55,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 112 | 2 | [
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[
0.6157630681991577,
0.35808607935905457,
0.880795419216156
... | {
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"alpha": 90,
"beta": 94.88834381103516,
"gamma": 90
} | 15 | Cs3As11 | general_inorganic | false | null | 1.4052 | 0 | -0.282396 | false | null | null |
mp-574424 | [
"N",
"Se"
] | [
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34,
34,
34,
34,
34,
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34,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
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[
0.12936599552631378,
0.894756019115448,
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[
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0.07154600322246552
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[
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0.10524400323629379,
0.5884810090065002
... | {
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"c": 6.797262191772461,
"alpha": 90,
"beta": 103.93386840820312,
"gamma": 90
} | 15 | SeN | general_inorganic | false | null | 1.9567 | 0.634771 | 0.634771 | false | null | null |
mp-574498 | [
"Cs",
"Bi"
] | [
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55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
83,
83,
83,
83,
83,
83,
83,
83
] | 20 | 2 | [
[
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[
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[
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[
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[
0.29000145196914673,
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... | {
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"alpha": 90,
"beta": 104.63145446777344,
"gamma": 90
} | 15 | Cs3Bi2 | hard_negative | false | null | 0 | 0.001426 | -0.49137 | true | [
"metallic"
] | null |
mp-582067 | [
"As",
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72,
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33,
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... | 64 | 2 | [
[
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[
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[
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0.5191822052001953,
0.666701912879943... | {
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"alpha": 90,
"beta": 90.29591369628906,
"gamma": 90
} | 15 | Hf3As | hard_negative | false | null | 0 | 0 | -0.64002 | true | [
"metallic"
] | null |
mp-582753 | [
"Te",
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] | [
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81,
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81,
81,
81,
81,
81,
81,
81,
81,
... | 132 | 2 | [
[
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[
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[
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[
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0.9139012098312378,
0.5706624984741211
... | {
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"c": 31.821176528930664,
"alpha": 90,
"beta": 99.75772857666016,
"gamma": 90
} | 15 | Tl2Te | general_inorganic | false | null | 0.8007 | 0 | -0.434993 | false | null | null |
mp-604 | [
"O",
"Nb"
] | [
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41,
41,
41,
41,
41,
41,
41,
8,
8,
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8,
8,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
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[
0.859700620174408,
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[
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],
[
0.640299379825592,
0.7422937154769897,
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],... | {
"a": 12.891715049743652,
"b": 4.925380706787109,
"c": 5.633829116821289,
"alpha": 90,
"beta": 104.45072937011719,
"gamma": 90
} | 15 | Nb2O5 | general_inorganic | false | null | 2.5231 | 0.016635 | -3.01757 | false | [
"oxide"
] | null |
mp-612 | [
"P",
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15,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 2 | [
[
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[
0.9974279999732971,
0.8003828525543213,
0.07047505676746368
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[
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0.1996171623468399,
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[
0.0025719848927110434,
0.1996171623468399,
0.9295249581336... | {
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"c": 8.96135139465332,
"alpha": 90,
"beta": 103.0326156616211,
"gamma": 90
} | 15 | PS | general_inorganic | false | null | 2.4974 | 0.026489 | -0.150834 | false | [
"sulfide"
] | null |
mp-622640 | [
"O",
"V"
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23,
23,
23,
23,
23,
23,
23,
23,
23,
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... | 120 | 2 | [
[
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],
[
0.5309004783630371,
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[
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],
[
0.5309004783630371,
0.24828949570655823,
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... | {
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"b": 3.6872260570526123,
"c": 18.66971206665039,
"alpha": 90,
"beta": 95.2242202758789,
"gamma": 90
} | 15 | V3O7 | general_inorganic | false | null | 1.1152 | 0.020618 | -2.338438 | false | [
"oxide"
] | null |
mp-651707 | [
"O",
"Si"
] | [
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14,
14,
14,
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14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 168 | 2 | [
[
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0.5945444703102112,
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],
[
0.6344796419143677,
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],
[
0.9388968348503113,
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0.9129942655563354
],
[
0.06110318377614021,
0.03289760649204254,
0.087005741894245... | {
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"b": 5.005919456481934,
"c": 24.325206756591797,
"alpha": 90,
"beta": 107.48460388183594,
"gamma": 90
} | 15 | SiO2 | general_inorganic | false | null | 5.8759 | 0.011859 | -3.260972 | false | [
"oxide",
"silicate"
] | null |
mp-672286 | [
"Ga",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
31,
31,
31,
31,
31,
31,
31,
31
] | 20 | 2 | [
[
0.29602357745170593,
0.03719373419880867,
0.027596084401011467
],
[
0.7039764523506165,
0.03719373419880867,
0.4724039137363434
],
[
0.7039764523506165,
0.9628062844276428,
0.9724039435386658
],
[
0.5,
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0.25
],
[
0.5,
0.324... | {
"a": 8.570000648498535,
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"c": 8.45641040802002,
"alpha": 90,
"beta": 108.09127807617188,
"gamma": 90
} | 15 | Eu3Ga2 | hard_negative | false | null | 0 | 0 | -0.473045 | true | [
"metallic"
] | null |
mp-672351 | [
"Br",
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] | [
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62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
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62,
62,
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62,
62,
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35,
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35,
35,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 76 | 2 | [
[
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],
[
0.3001615107059479,
0.2041884958744049,
0.1757279932498932
],
[
0.03952899947762489,
0.26134300231933594,
0.5853530168533325
],
[
0.03952899947762489,
0.7386569976806641,
0.0853530019521... | {
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"b": 7.339953899383545,
"c": 7.33248233795166,
"alpha": 90,
"beta": 97.83533477783203,
"gamma": 90
} | 15 | Sm6Br13 | hard_negative | false | null | 0 | 0.177472 | -1.917119 | true | [
"halide",
"metallic"
] | null |
mp-680422 | [
"C",
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] | [
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6,
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35,
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35,
35,
35,
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... | 160 | 2 | [
[
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],
[
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],
[
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],
[
0.5962414741516113,
0.531733512878418,
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]... | {
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"c": 21.96217155456543,
"alpha": 90,
"beta": 110.78535461425781,
"gamma": 90
} | 15 | CBr4 | general_inorganic | false | null | 2.9265 | 0 | -0.215969 | false | [
"halide"
] | null |
mp-680760 | [
"Br",
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] | [
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49,
49,
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49,
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35,
35,
35,
35,
35,
... | 88 | 2 | [
[
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],
[
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],
[
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],
[
0.9249734878540039,
0.24911077320575714,
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... | {
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"c": 31.685314178466797,
"alpha": 90,
"beta": 98.20440673828125,
"gamma": 90
} | 15 | In4Br7 | general_inorganic | false | null | 2.3081 | 0.009647 | -1.104823 | false | [
"halide"
] | null |
mp-684623 | [
"C",
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40,
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6,
6,
6,
6,
6,
6,
6,
6,
6... | 76 | 2 | [
[
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],
[
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],
[
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],
[
0.9474011659622192,
0.6157656908035278,
0.351495742797851... | {
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"c": 11.053635597229004,
"alpha": 90,
"beta": 119.4631576538086,
"gamma": 90
} | 15 | Zr10C9 | hard_negative | false | null | 0 | 0 | -0.998357 | true | [
"metallic"
] | null |
mp-684805 | [
"Mn",
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] | [
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25,
25,
25,
25,
... | 108 | 2 | [
[
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],
[
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],
[
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],
[
0.6154000163078308,
0.49740299582481384,
0.0778039991855621... | {
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"beta": 105.7667236328125,
"gamma": 90
} | 15 | Mn14Sb13 | hard_negative | false | null | 0 | 0.014414 | -0.279376 | true | [
"metallic"
] | null |
mp-684887 | [
"N",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 140 | 2 | [
[
0.12284550070762634,
0.9391894936561584,
0.5277559757232666
],
[
0.12791350483894348,
0.9368994832038879,
0.8617429733276367
],
[
0.13121649622917175,
0.9374845027923584,
0.19626499712467194
],
[
0.3771359920501709,
0.6891319751739502,
0.6389110088348389... | {
"a": 8.626620292663574,
"b": 10.928821563720703,
"c": 14.159734725952148,
"alpha": 90,
"beta": 90.06815338134766,
"gamma": 90
} | 15 | Fe24N11 | hard_negative | false | null | 0 | 0.049817 | -0.148068 | true | [
"metallic"
] | null |
mp-684904 | [
"O",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
8,
8,
8,
8
] | 12 | 2 | [
[
0.1985280066728592,
0.12245699763298035,
0.1484609991312027
],
[
0.801472008228302,
0.12245699763298035,
0.3515389859676361
],
[
0.801472008228302,
0.8775429725646973,
0.8515390157699585
],
[
0.1985280066728592,
0.8775429725646973,
0.6484609842300415
]... | {
"a": 7.389904022216797,
"b": 7.3941521644592285,
"c": 7.590359687805176,
"alpha": 90,
"beta": 118.4055404663086,
"gamma": 90
} | 15 | K2O | general_inorganic | false | null | 0.3822 | 0.039637 | -1.194241 | false | [
"oxide"
] | null |
mp-697025 | [
"H",
"I"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 2 | [
[
0.08373943716287613,
0.848964273929596,
0.4888356924057007
],
[
0.9162605404853821,
0.848964273929596,
0.01116430014371872
],
[
0.9162605404853821,
0.15103571116924286,
0.5111643075942993
],
[
0.08373943716287613,
0.15103571116924286,
0.9888356924057007
... | {
"a": 11.973235130310059,
"b": 11.906233787536621,
"c": 9.173662185668945,
"alpha": 90,
"beta": 130.63800048828125,
"gamma": 90
} | 15 | HI | general_inorganic | false | null | 4.0739 | 0.004366 | -0.175657 | false | [
"halide"
] | null |
mp-704645 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
8,
8,
8,
8
] | 8 | 2 | [
[
0.75,
0.25,
0.5
],
[
0.75,
0.75,
0
],
[
0.25,
0.75,
0.5
],
[
0.25,
0.25,
0
],
[
0.5,
0.013872000388801098,
0.75
],
[
0.5,
0.9861279726028442,
0.25
],
[
0,
0.5138720273971558,
0.75
],
[
0,
0.4861... | {
"a": 4.249470233917236,
"b": 4.060862064361572,
"c": 5.1607208251953125,
"alpha": 90,
"beta": 92.5025634765625,
"gamma": 90
} | 15 | CuO | hard_negative | false | null | 0 | 0.000265 | -0.94253 | true | [
"oxide",
"metallic"
] | null |
mp-7224 | [
"C",
"Th"
] | [
90,
90,
90,
90,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.5,
0.7110614776611328,
0.25
],
[
0.5,
0.2889385521411896,
0.75
],
[
0,
0.21106144785881042,
0.25
],
[
0,
0.7889385223388672,
0.75
],
[
0.6993551850318909,
0.1322922706604004,
0.44690388441085815
],
[
0.3006448447704315,
0.13... | {
"a": 6.72830867767334,
"b": 4.2687554359436035,
"c": 6.728022575378418,
"alpha": 90,
"beta": 103.73747253417969,
"gamma": 90
} | 15 | ThC2 | hard_negative | false | null | 0 | 0 | -0.393996 | true | [
"metallic"
] | null |
mp-7302 | [
"P",
"Cr"
] | [
24,
24,
24,
24,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 20 | 2 | [
[
0,
0.06103444844484329,
0.75
],
[
0.5,
0.4389655590057373,
0.25
],
[
0.5,
0.5610344409942627,
0.75
],
[
0,
0.9389655590057373,
0.25
],
[
0.726283848285675,
0.21988753974437714,
0.8096953630447388
],
[
0.27371615171432495,
0.21... | {
"a": 5.17427921295166,
"b": 10.695917129516602,
"c": 5.724857807159424,
"alpha": 90,
"beta": 110.61853790283203,
"gamma": 90
} | 15 | CrP4 | hard_negative | false | null | 0 | 0 | -0.264165 | true | [
"metallic"
] | null |
mp-7317 | [
"Co",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
27,
27,
27,
27,
27,
27,
27,
27
] | 28 | 2 | [
[
0.21396182477474213,
0.43327245116233826,
0.3210672438144684
],
[
0.2860381603240967,
0.9332724809646606,
0.17893275618553162
],
[
0.2860381603240967,
0.06672754138708115,
0.678932785987854
],
[
0.21396182477474213,
0.5667275190353394,
0.821067214012146
... | {
"a": 16.33954620361328,
"b": 6.458613872528076,
"c": 6.926438808441162,
"alpha": 90,
"beta": 95.50931549072266,
"gamma": 90
} | 15 | Sm5Co2 | hard_negative | false | null | 0 | 0 | -0.09679 | true | [
"metallic"
] | null |
mp-743270 | [
"Se",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 136 | 2 | [
[
0.05247249826788902,
0.7512955069541931,
0.7937399744987488
],
[
0.024291999638080597,
0.7950739860534668,
0.17652100324630737
],
[
0.1422414928674698,
0.4409784972667694,
0.349032998085022
],
[
0.4475274980068207,
0.7487044930458069,
0.20625999569892883... | {
"a": 26.49529266357422,
"b": 10.184094429016113,
"c": 12.138771057128906,
"alpha": 90,
"beta": 112.56769561767578,
"gamma": 90
} | 15 | Mo15Se19 | hard_negative | false | null | 0 | 0.533142 | -0.095481 | true | [
"metallic"
] | null |
mp-753169 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
0.8772044777870178,
0.2208385020494461,
0.39926499128341675
],
[
0.6227955222129822,
0.7208384871482849,
0.10073500126600266
],
[
0.8772044777870178,
0.7791615128517151,
0.8992649912834167
],
[
0.6227955222129822,
0.2791615128517151,
0.6007350087165833
... | {
"a": 12.773260116577148,
"b": 4.8723578453063965,
"c": 5.382181644439697,
"alpha": 90,
"beta": 97.67903900146484,
"gamma": 90
} | 15 | Mn2F5 | hard_negative | false | null | 0 | 0.073743 | -2.777717 | true | [
"halide",
"metallic"
] | null |
mp-753435 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
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
] | 36 | 2 | [
[
0.7850785255432129,
0.9654204845428467,
0.5743510127067566
],
[
0.2149215042591095,
0.9654204845428467,
0.9256489872932434
],
[
0.2850784957408905,
0.5345795154571533,
0.0743509978055954
],
[
0.7149214744567871,
0.5345795154571533,
0.4256489872932434
]... | {
"a": 5.225411891937256,
"b": 9.954387664794922,
"c": 9.986677169799805,
"alpha": 90,
"beta": 102.79708862304688,
"gamma": 90
} | 15 | Mn2F7 | general_inorganic | false | null | 0.2505 | 0.055144 | -2.505077 | false | [
"halide"
] | null |
mp-753707 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.31529501080513,
0.00380500010214746,
0.15826700627803802
],
[
0.31529501080513,
0.9961950182914734,
0.6582670211791992
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.1847050040960312,
0.496194988489151,
0.8417329788208008
],
[
0.18470500409... | {
"a": 12.180164337158203,
"b": 5.727499961853027,
"c": 8.308627128601074,
"alpha": 90,
"beta": 110.83976745605469,
"gamma": 90
} | 15 | Bi3O5 | hard_negative | false | null | 0 | 0.059433 | -1.532433 | true | [
"oxide",
"metallic"
] | null |
mp-7547 | [
"Se",
"Ba"
] | [
56,
56,
56,
56,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0.12802228331565857,
0.75
],
[
0,
0.871977686882019,
0.25
],
[
0.5,
0.628022313117981,
0.75
],
[
0.5,
0.37197771668434143,
0.25
],
[
0.6561938524246216,
0.12922906875610352,
0.02502729929983616
],
[
0.8438061475753784,
0.62... | {
"a": 9.806553840637207,
"b": 4.987827301025391,
"c": 9.432937622070312,
"alpha": 90,
"beta": 117.69605255126953,
"gamma": 90
} | 15 | BaSe2 | general_inorganic | false | null | 0.6166 | 0 | -1.708274 | false | null | null |
mp-754893 | [
"O",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
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 | [
[
0.3705959916114807,
0.482450008392334,
0.3162879943847656
],
[
0.3717615008354187,
0.009540500119328499,
0.05561799928545952
],
[
0.6282384991645813,
0.009540500119328499,
0.4443820118904114
],
[
0.6294040083885193,
0.517549991607666,
0.6837120056152344
... | {
"a": 12.127036094665527,
"b": 5.468016147613525,
"c": 10.853604316711426,
"alpha": 90,
"beta": 116.52696990966797,
"gamma": 90
} | 15 | U4O7 | hard_negative | false | null | 0 | 0.067309 | -3.521693 | true | [
"oxide",
"metallic"
] | null |
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