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-567604 | [
"Ge",
"Br"
] | [
32,
32,
32,
32,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 2 | [
[
0.7496429085731506,
0.928541898727417,
0.8584268689155579
],
[
0.7496429085731506,
0.571458101272583,
0.35842689871788025
],
[
0.25035709142684937,
0.428541898727417,
0.6415731310844421
],
[
0.25035709142684937,
0.07145810127258301,
0.14157311618328094
... | {
"a": 10.426301002502441,
"b": 6.883937358856201,
"c": 10.625528335571289,
"alpha": 90,
"beta": 102.77220916748047,
"gamma": 90
} | 14 | GeBr4 | general_inorganic | false | null | 2.9329 | 0.000976 | -1.061007 | false | [
"halide"
] | null |
mp-567789 | [
"In",
"I"
] | [
49,
49,
49,
49,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.2053959220647812,
0.9987885355949402,
0.05030852183699608
],
[
0.7946040630340576,
0.0012114399578422308,
0.9496914744377136
],
[
0.2053959220647812,
0.5012114644050598,
0.5503085255622864
],
[
0.7946040630340576,
0.4987885653972626,
0.4496914744377136... | {
"a": 10.026154518127441,
"b": 6.313365936279297,
"c": 12.417168617248535,
"alpha": 90,
"beta": 107.53129577636719,
"gamma": 90
} | 14 | InI3 | general_inorganic | false | null | 2.2833 | 0 | -0.781013 | false | [
"halide"
] | null |
mp-567998 | [
"Cl",
"I"
] | [
53,
53,
53,
53,
53,
53,
53,
53,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.36156803369522095,
0.07056193053722382,
0.2855489253997803
],
[
0.861568033695221,
0.4294380843639374,
0.2855489253997803
],
[
0.8931079506874084,
0.14163433015346527,
0.8186027407646179
],
[
0.13843196630477905,
0.570561945438385,
0.7144510746002197
... | {
"a": 11.8623685836792,
"b": 4.418178081512451,
"c": 12.565495491027832,
"alpha": 90,
"beta": 114.50006866455078,
"gamma": 90
} | 14 | ICl | general_inorganic | false | null | 1.8522 | 0 | -0.464541 | false | [
"halide"
] | null |
mp-568080 | [
"P",
"Ce"
] | [
58,
58,
58,
58,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.9194618463516235,
0.31711840629577637,
0.14008070528507233
],
[
0.08053816109895706,
0.6828815937042236,
0.8599193096160889
],
[
0.08053816109895706,
0.8171184062957764,
0.35991930961608887
],
[
0.9194618463516235,
0.18288159370422363,
0.64008069038391... | {
"a": 4.080183506011963,
"b": 6.565821170806885,
"c": 10.143865585327148,
"alpha": 90,
"beta": 105.93402099609375,
"gamma": 90
} | 14 | CeP2 | hard_negative | false | null | 0 | 0.002965 | -1.19435 | true | [
"metallic"
] | null |
mp-568483 | [
"Cl",
"Nb"
] | [
41,
41,
41,
41,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.7823013663291931,
0.8611944317817688,
0.33669984340667725
],
[
0.2176986187696457,
0.3611944615840912,
0.16330017149448395
],
[
0.7823013663291931,
0.6388055682182312,
0.8366998434066772
],
[
0.2176986187696457,
0.13880555331707,
0.6633001565933228
]... | {
"a": 8.056660652160645,
"b": 10.370099067687988,
"c": 11.49537467956543,
"alpha": 90,
"beta": 134.52099609375,
"gamma": 90
} | 14 | NbCl5 | general_inorganic | false | null | 2.2907 | 0.000738 | -1.370137 | false | [
"halide"
] | null |
mp-568593 | [
"Se",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 90 | 2 | [
[
0.6106973886489868,
0.9281057119369507,
0.05038334056735039
],
[
0.11363095790147781,
0.6106937527656555,
0.02141514979302883
],
[
0.8863690495491028,
0.1106937825679779,
0.4785848557949066
],
[
0.47620779275894165,
0.9203903675079346,
0.7568604946136475... | {
"a": 12.278480529785156,
"b": 5.610714912414551,
"c": 23.175851821899414,
"alpha": 90,
"beta": 111.80868530273438,
"gamma": 90
} | 14 | Pd34Se11 | hard_negative | false | null | 0 | 0.01853 | -0.185383 | true | [
"metallic"
] | null |
mp-568862 | [
"N",
"Os"
] | [
76,
76,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.2348330020904541,
0.5008029937744141,
0.72462397813797
],
[
0.7651669979095459,
0.49919700622558594,
0.27537599205970764
],
[
0.7651669979095459,
0.0008030000026337802,
0.77537602186203
],
[
0.2348330020904541,
0.9991970062255859,
0.22462399303913116
... | {
"a": 4.9439592361450195,
"b": 4.936013221740723,
"c": 4.976204872131348,
"alpha": 90,
"beta": 112.90785217285156,
"gamma": 90
} | 14 | OsN2 | hard_negative | false | null | 0 | 0.285417 | 0.285417 | true | [
"metallic"
] | null |
mp-569224 | [
"Sb",
"I"
] | [
51,
51,
51,
51,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.9533336162567139,
0.6658587455749512,
0.32521697878837585
],
[
0.9533336162567139,
0.8341412544250488,
0.8252170085906982
],
[
0.04666636884212494,
0.16585874557495117,
0.17478300631046295
],
[
0.04666636884212494,
0.33414125442504883,
0.67478299140930... | {
"a": 7.587889194488525,
"b": 11.495959281921387,
"c": 8.86186695098877,
"alpha": 90,
"beta": 109.83051300048828,
"gamma": 90
} | 14 | SbI3 | general_inorganic | false | null | 2.2057 | 0.027547 | -0.615905 | false | [
"halide"
] | null |
mp-569405 | [
"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,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | 96 | 2 | [
[
0.12723399698734283,
0.8015270233154297,
0.34137600660324097
],
[
0.7120680212974548,
0.12910400331020355,
0.5310149788856506
],
[
0.00987400021404028,
0.2323399931192398,
0.6299300193786621
],
[
0.9901260137557983,
0.7676600217819214,
0.3700700104236603... | {
"a": 11.466329574584961,
"b": 7.126046180725098,
"c": 13.650181770324707,
"alpha": 90,
"beta": 124.42337036132812,
"gamma": 90
} | 14 | B3H5 | general_inorganic | false | null | 3.7409 | 0.011613 | -0.074125 | false | null | null |
mp-569655 | [
"B",
"N"
] | [
5,
5,
5,
5,
7,
7,
7,
7
] | 8 | 2 | [
[
0.4997290074825287,
0.35776299238204956,
0.3579710125923157
],
[
0.5002710223197937,
0.6422370076179504,
0.6420289874076843
],
[
0.5002710223197937,
0.8577629923820496,
0.14202900230884552
],
[
0.4997290074825287,
0.14223699271678925,
0.8579710125923157
... | {
"a": 3.9270501136779785,
"b": 4.938592910766602,
"c": 4.941503524780273,
"alpha": 90,
"beta": 111.95793914794922,
"gamma": 90
} | 14 | BN | general_inorganic | false | null | 3.8479 | 0.321168 | -1.091811 | false | null | null |
mp-570205 | [
"Se",
"Pr"
] | [
59,
59,
59,
59,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.626799464225769,
0.2796073257923126,
0.27507317066192627
],
[
0.37320053577423096,
0.7203927040100098,
0.7249268293380737
],
[
0.873200535774231,
0.7796072959899902,
0.7249268293380737
],
[
0.12679946422576904,
0.22039267420768738,
0.27507317066192627
... | {
"a": 8.479056358337402,
"b": 4.226650714874268,
"c": 8.58371353149414,
"alpha": 90,
"beta": 90.14299011230469,
"gamma": 90
} | 14 | PrSe2 | hard_negative | false | null | 0 | 0 | -1.89063 | true | [
"metallic"
] | null |
mp-570421 | [
"B",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 28 | 2 | [
[
0.23987315595149994,
0.1834224909543991,
0.7584622502326965
],
[
0.7601268291473389,
0.8165774941444397,
0.24153771996498108
],
[
0.23987315595149994,
0.3165775239467621,
0.2584622800350189
],
[
0.23431934416294098,
0.8096981048583984,
0.1322978734970092... | {
"a": 7.20659875869751,
"b": 7.222746849060059,
"c": 7.251997947692871,
"alpha": 90,
"beta": 101.73575592041016,
"gamma": 90
} | 14 | Sm2B5 | hard_negative | false | null | 0 | 0 | -0.622048 | true | [
"metallic"
] | null |
mp-570539 | [
"As",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
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 | [
[
0.10492599755525589,
0.04938900098204613,
0.9004589915275574
],
[
0.18539200723171234,
0.8949630260467529,
0.7358120083808899
],
[
0.1871110051870346,
0.4481149911880493,
0.04824100062251091
],
[
0.1871110051870346,
0.05188500136137009,
0.548241019248962... | {
"a": 7.797220230102539,
"b": 13.397769927978516,
"c": 27.573104858398438,
"alpha": 90,
"beta": 91.82431030273438,
"gamma": 90
} | 14 | Rb3As7 | general_inorganic | false | null | 1.6278 | 0.003115 | -0.353632 | false | null | null |
mp-570707 | [
"Se",
"Nd"
] | [
60,
60,
60,
60,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.6267417669296265,
0.2791212797164917,
0.27489644289016724
],
[
0.37325823307037354,
0.7208787202835083,
0.7251035571098328
],
[
0.12674176692962646,
0.2208787202835083,
0.27489644289016724
],
[
0.8732582330703735,
0.7791212797164917,
0.7251035571098328... | {
"a": 8.433156967163086,
"b": 4.1982316970825195,
"c": 8.523309707641602,
"alpha": 90,
"beta": 90.15406799316406,
"gamma": 90
} | 14 | NdSe2 | hard_negative | false | null | 0 | 0.0005 | -1.887452 | true | [
"metallic"
] | null |
mp-570796 | [
"Cl",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
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 | [
[
0.8120371103286743,
0.8723683953285217,
0.29662349820137024
],
[
0.6211624145507812,
0.13180598616600037,
0.8118975162506104
],
[
0.1879628598690033,
0.37236836552619934,
0.20337651669979095
],
[
0.37883758544921875,
0.631805956363678,
0.6881024837493896... | {
"a": 9.720367431640625,
"b": 12.211834907531738,
"c": 12.540895462036133,
"alpha": 90,
"beta": 108.50678253173828,
"gamma": 90
} | 14 | SbCl5 | general_inorganic | false | null | 1.5374 | 0 | -0.733045 | false | [
"halide"
] | null |
mp-570900 | [
"K",
"Sn"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 52 | 2 | [
[
0.3879919946193695,
0.02999800071120262,
0.3571870028972626
],
[
0.4910529851913452,
0.4393259882926941,
0.6156929731369019
],
[
0.3879919946193695,
0.4700019955635071,
0.8571869730949402
],
[
0.5089470148086548,
0.5606740117073059,
0.38430699706077576
... | {
"a": 14.466340065002441,
"b": 8.468890190124512,
"c": 16.72447395324707,
"alpha": 90,
"beta": 95.11186218261719,
"gamma": 90
} | 14 | K4Sn9 | general_inorganic | false | null | 1.2502 | 0 | -0.216401 | false | null | null |
mp-570989 | [
"Cl",
"U"
] | [
92,
92,
92,
92,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.21315337717533112,
0.6373347043991089,
0.6611143350601196
],
[
0.7868466377258301,
0.13733473420143127,
0.8388856649398804
],
[
0.7868466377258301,
0.3626652657985687,
0.33888569474220276
],
[
0.21315337717533112,
0.8626652956008911,
0.1611143201589584... | {
"a": 8.236954689025879,
"b": 10.947968482971191,
"c": 11.81017017364502,
"alpha": 90,
"beta": 133.34934997558594,
"gamma": 90
} | 14 | UCl5 | hard_negative | false | null | 0 | 0 | -1.850678 | true | [
"halide",
"metallic"
] | null |
mp-571011 | [
"I",
"Cs"
] | [
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 20 | 2 | [
[
0.7261838316917419,
0.8744513988494873,
0.8088383078575134
],
[
0.27381616830825806,
0.3744513988494873,
0.6911616921424866
],
[
0.7261838316917419,
0.6255486011505127,
0.3088383078575134
],
[
0.27381616830825806,
0.1255486160516739,
0.19116167724132538
... | {
"a": 10.369245529174805,
"b": 9.0557861328125,
"c": 11.440775871276855,
"alpha": 90,
"beta": 113.89511108398438,
"gamma": 90
} | 14 | CsI4 | general_inorganic | false | null | 1.7836 | 0 | -0.97577 | false | [
"halide"
] | null |
mp-571264 | [
"Ca",
"Au"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
79,
79,
79,
79,
79,
79,
79,
79
] | 18 | 2 | [
[
0.06855706870555878,
0.3210718035697937,
0.6917198896408081
],
[
0.56855708360672,
0.1789282113313675,
0.6917198896408081
],
[
0.43144291639328003,
0.8210718035697937,
0.3082801103591919
],
[
0.25261929631233215,
0.3290860652923584,
0.2566359341144562
... | {
"a": 7.719593524932861,
"b": 8.060222625732422,
"c": 8.04944133758545,
"alpha": 90,
"beta": 109.18246459960938,
"gamma": 90
} | 14 | Ca5Au4 | hard_negative | false | null | 0 | 0 | -0.800555 | true | [
"metallic"
] | null |
mp-571540 | [
"Cl",
"Zn"
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 36 | 2 | [
[
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[
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[
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[
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"alpha": 90,
"beta": 117.34403228759766,
"gamma": 90
} | 14 | ZnCl2 | general_inorganic | false | null | 4.326 | 0.001241 | -1.289771 | false | [
"halide"
] | null |
mp-572670 | [
"B",
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16,
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16
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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 | B2S3 | general_inorganic | false | null | 2.4867 | 0.006752 | -0.728044 | false | [
"sulfide"
] | null |
mp-572892 | [
"S",
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32,
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16,
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16,
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16
] | 48 | 2 | [
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[
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[
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[
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"alpha": 90,
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} | 14 | GeS2 | general_inorganic | false | null | 2.2646 | 0 | -0.663362 | false | [
"sulfide"
] | null |
mp-573425 | [
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39,
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27,
27,
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27,
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27
] | 52 | 2 | [
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[
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[
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[
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0.18284499645233154,
0.03714499995112419
... | {
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"c": 24.1391544342041,
"alpha": 90,
"beta": 102.2630615234375,
"gamma": 90
} | 14 | Y8Co5 | hard_negative | false | null | 0 | 0.001223 | -0.135636 | true | [
"metallic"
] | null |
mp-573622 | [
"Co",
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66,
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27,
27,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38 | 2 | [
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[
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[
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[
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0.19996392726898193,
0.1715372055768966... | {
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"alpha": 90,
"beta": 125.26193237304688,
"gamma": 90
} | 14 | Dy12Co7 | hard_negative | false | null | 0 | 0 | -0.160232 | true | [
"metallic"
] | null |
mp-574070 | [
"Cs",
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 52 | 2 | [
[
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[
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[
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[
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... | {
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"alpha": 90,
"beta": 115.03768157958984,
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} | 14 | Cs4Pb9 | general_inorganic | false | null | 0.9065 | 0 | -0.187678 | false | null | null |
mp-574086 | [
"Si",
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14,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 2 | [
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[
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[
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[
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"c": 10.574865341186523,
"alpha": 90,
"beta": 102.90604400634766,
"gamma": 90
} | 14 | SiBr4 | general_inorganic | false | null | 4.1127 | 0.000057 | -1.260898 | false | [
"halide"
] | null |
mp-581212 | [
"S",
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29,
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29,
29,
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29,
29,
29,
29,
... | 144 | 2 | [
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[
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[
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"c": 15.130363464355469,
"alpha": 90,
"beta": 116.1654281616211,
"gamma": 90
} | 14 | Cu2S | general_inorganic | false | null | 0.3475 | 0.012638 | -0.199436 | false | [
"sulfide"
] | null |
mp-581942 | [
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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29
] | 28 | 2 | [
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[
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[
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0.43587788939476013,
0.73937076330184... | {
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"c": 8.011784553527832,
"alpha": 90,
"beta": 91.58814239501953,
"gamma": 90
} | 14 | CeCu6 | hard_negative | false | null | 0 | 0 | -0.106328 | true | [
"metallic"
] | null |
mp-618 | [
"Se",
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] | [
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
34,
34,
34,
34
] | 18 | 2 | [
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[
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[
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[
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"c": 9.487547874450684,
"alpha": 90,
"beta": 93.58132934570312,
"gamma": 90
} | 14 | Pd7Se2 | hard_negative | false | null | 0 | 0.018292 | -0.167579 | true | [
"metallic"
] | null |
mp-619461 | [
"O",
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74,
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8,
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8,
8,
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8
] | 32 | 2 | [
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[
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[
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[
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0.24485699832439423,
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"c": 7.750958442687988,
"alpha": 90,
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} | 14 | WO3 | general_inorganic | false | null | 1.3708 | 0.0071 | -2.183761 | false | [
"oxide"
] | null |
mp-619575 | [
"F",
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9
] | 32 | 2 | [
[
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[
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[
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[
0.38405290246009827,
0.4942728281021118,
0.6320000290870667... | {
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"c": 15.05671501159668,
"alpha": 90,
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"gamma": 90
} | 14 | ClF3 | general_inorganic | false | null | 2.5175 | 0 | -0.618293 | false | [
"halide"
] | null |
mp-628742 | [
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 52 | 2 | [
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[
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],
[
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],
[
0.2592100501060486,
0.6034148335456848,
0.978900015354156... | {
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"c": 28.134546279907227,
"alpha": 90,
"beta": 96.97923278808594,
"gamma": 90
} | 14 | Cs5Sb8 | general_inorganic | false | null | 0.5845 | 0 | -0.486486 | false | null | null |
mp-630528 | [
"S",
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] | [
49,
49,
49,
49,
16,
16,
16,
16
] | 8 | 2 | [
[
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0.8767799735069275,
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[
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],
[
0.10937800258398056,
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0.5656229853630066... | {
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"alpha": 90,
"beta": 133.6060333251953,
"gamma": 90
} | 14 | InS | general_inorganic | false | null | 0.4359 | 0.027838 | -0.655519 | false | [
"sulfide"
] | null |
mp-634117 | [
"H",
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1,
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1,
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1,
1,
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1
] | 16 | 2 | [
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[
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],
[
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"alpha": 90,
"beta": 116.53679656982422,
"gamma": 90
} | 14 | BH3 | general_inorganic | false | null | 5.3252 | 0.012223 | -0.044936 | false | null | null |
mp-636675 | [
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53,
53,
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53,
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53,
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53,
53,
53,
53
] | 20 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 14 | Ga2I3 | general_inorganic | false | null | 2.2709 | 0 | -0.658623 | false | [
"halide"
] | null |
mp-637209 | [
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] | 40 | 2 | [
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[
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[
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],
[
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"alpha": 90,
"beta": 107.22929382324219,
"gamma": 90
} | 14 | AsN9 | general_inorganic | false | null | 3.1971 | 0.645078 | 0.645078 | false | null | null |
mp-641 | [
"S",
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] | [
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33,
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16,
16,
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] | 20 | 2 | [
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],
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],
[
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0.6799591779708862,
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"c": 12.198954582214355,
"alpha": 90,
"beta": 110.99217224121094,
"gamma": 90
} | 14 | As2S3 | general_inorganic | false | null | 2.0989 | 0.000061 | -0.156449 | false | [
"sulfide"
] | null |
mp-647589 | [
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] | [
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 68 | 2 | [
[
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[
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[
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"alpha": 90,
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"gamma": 90
} | 14 | La6Ge11 | hard_negative | false | null | 0 | 0.00089 | -0.809589 | true | [
"metallic"
] | null |
mp-651155 | [
"Te",
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52,
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53,
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53,
53,
... | 80 | 2 | [
[
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[
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[
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[
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0.1065009981393814... | {
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"alpha": 90,
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"gamma": 90
} | 14 | TeI4 | general_inorganic | false | null | 1.7649 | 0.002459 | -0.422684 | false | [
"halide"
] | null |
mp-669426 | [
"O",
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8,
8,
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8,
8,
8
] | 24 | 2 | [
[
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[
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[
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[
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... | {
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"alpha": 90,
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} | 14 | SiO2 | general_inorganic | false | null | 5.538 | 0.007127 | -3.265704 | false | [
"oxide",
"silicate"
] | null |
mp-669547 | [
"Si",
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75,
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75,
75,
75,
75,
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75,
14,
14,
14,
14,
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14,
14,
14
] | 24 | 2 | [
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[
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... | {
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"alpha": 90,
"beta": 93.88494110107422,
"gamma": 90
} | 14 | Re2Si | hard_negative | false | null | 0 | 0.332373 | 0.135191 | true | [
"metallic"
] | null |
mp-685128 | [
"S",
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16,
16,
16,
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16,
16,
16,
16,
16
] | 30 | 2 | [
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[
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[
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"c": 11.171996116638184,
"alpha": 90,
"beta": 96.64598083496094,
"gamma": 90
} | 14 | Fe7S8 | hard_negative | false | null | 0 | 0.166672 | -0.608776 | true | [
"sulfide",
"metallic"
] | null |
mp-687150 | [
"O",
"U"
] | [
92,
92,
8,
8,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
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[
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[
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[
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[
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0.6116020083427429
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[
0.689... | {
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"alpha": 90,
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} | 14 | UO4 | hard_negative | false | null | 0 | 0.37009 | -2.519654 | true | [
"oxide",
"metallic"
] | null |
mp-706664 | [
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5,
5,
5... | 184 | 2 | [
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[
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... | {
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} | 14 | B10H13 | general_inorganic | false | null | 3.41 | 0.005489 | -0.091313 | false | null | null |
mp-706937 | [
"H",
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5,
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5,
5,
5,
5,
5,
5,
5,
5,
5... | 160 | 2 | [
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[
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[
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[
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]... | {
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"alpha": 90,
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} | 14 | B9H11 | general_inorganic | false | null | 3.3443 | 0.002621 | -0.095472 | false | null | null |
mp-720515 | [
"H",
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7,
7,
7,
7,
7,
7,
7,
7,
7
] | 40 | 2 | [
[
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[
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[
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[
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... | {
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"alpha": 90,
"beta": 114.91188049316406,
"gamma": 90
} | 14 | HN | general_inorganic | false | null | 4.363 | 0.147845 | -0.084768 | false | null | null |
mp-7262 | [
"Zn",
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30,
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30,
30,
30,
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30,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 24 | 2 | [
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[
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],
[
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],... | {
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"c": 9.26330280303955,
"alpha": 90,
"beta": 102.50121307373047,
"gamma": 90
} | 14 | ZnAs2 | general_inorganic | false | null | 0.2241 | 0 | -0.148991 | false | null | null |
mp-727952 | [
"O",
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53,
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8,
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] | 44 | 2 | [
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[
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[
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... | {
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"alpha": 90,
"beta": 123.46290588378906,
"gamma": 90
} | 14 | I3O8 | hard_negative | false | null | 0 | 0.099494 | -0.622583 | true | [
"oxide",
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"metallic"
] | null |
mp-731362 | [
"O",
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74,
74,
74,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8
] | 24 | 2 | [
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[
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[
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[
0.8302800059318542,
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... | {
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"c": 13.17192554473877,
"alpha": 90,
"beta": 111.54353332519531,
"gamma": 90
} | 14 | WO5 | general_inorganic | false | null | 0.3214 | 0.795029 | -0.665544 | false | [
"oxide"
] | null |
mp-734582 | [
"C",
"S"
] | [
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6,
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16,
16,
16,
16,
16,
16,
16,
16,
16... | 64 | 2 | [
[
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],
[
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],
[
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],
[
0.4496450126171112,
0.14532500505447388,
0.9561020135879517... | {
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"c": 13.494619369506836,
"alpha": 90,
"beta": 90.08157348632812,
"gamma": 90
} | 14 | CS3 | general_inorganic | false | null | 0.169 | 0.65847 | 0.65847 | false | [
"sulfide"
] | null |
mp-736227 | [
"C",
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] | [
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6,
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7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
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],
[
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],
[
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],
[
0.7036539912223816,
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... | {
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"alpha": 90,
"beta": 104.13457489013672,
"gamma": 90
} | 14 | CN | general_inorganic | false | null | 0.1962 | 1.142626 | 1.142626 | false | null | null |
mp-753574 | [
"F",
"Mn"
] | [
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
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0
],
[
0,
0,
0
],
[
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0.7258356213569641,
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],
[
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],
[
0.36402854323387146,
0.318948358297348,
0.6803361177444458
],
[
0.8640285... | {
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"c": 5.360152244567871,
"alpha": 90,
"beta": 117.17742156982422,
"gamma": 90
} | 14 | MnF4 | general_inorganic | false | null | 0.1966 | 0.06074 | -2.335793 | false | [
"halide"
] | null |
mp-754531 | [
"O",
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] | [
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13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
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0.9570344090461731,
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],
[
0.05164162814617157,
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0.2677001953125
],
[
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],
[
0.534128725528717,
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],
[... | {
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"alpha": 90,
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"gamma": 90
} | 14 | Al2O3 | general_inorganic | false | null | 4.37 | 0.107274 | -3.319277 | false | [
"oxide"
] | null |
mp-755 | [
"Co",
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] | [
27,
27,
27,
27,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
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],
[
0.730778694152832,
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],
[
0.730778694152832,
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],
[
0.2692212760448456,
0.49995046854019165,
0.7803037166595459... | {
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"alpha": 90,
"beta": 116.92957305908203,
"gamma": 90
} | 14 | CoSb2 | hard_negative | false | null | 0 | 0.030629 | -0.100824 | true | [
"metallic"
] | null |
mp-755040 | [
"O",
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] | [
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29,
29,
29,
29,
29,
29,
29,
8,
8,
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8,
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8,
8,
8
] | 20 | 2 | [
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],
[
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],
[
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],
[
0.8615840077400208,
0.7493990063667297,
0.759029984474... | {
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"c": 10.419927597045898,
"alpha": 90,
"beta": 112.09654998779297,
"gamma": 90
} | 14 | Cu2O3 | hard_negative | false | null | 0 | 0.064851 | -0.787027 | true | [
"oxide",
"metallic"
] | null |
mp-755211 | [
"O",
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] | [
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24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
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],
[
0.15831699967384338,
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],
[
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],
[
0.8416829705238342,
0.02477799914777279,
0.71057701110839... | {
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"c": 9.738852500915527,
"alpha": 90,
"beta": 108.45359802246094,
"gamma": 90
} | 14 | CrO3 | general_inorganic | false | null | 1.914 | 0.077664 | -1.479712 | false | [
"oxide"
] | null |
mp-755459 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
8,
8
] | 6 | 2 | [
[
0.21519799530506134,
0.14916099607944489,
0.7271450161933899
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[
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0.8508390188217163,
0.2728550136089325
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[
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0.3508389890193939,
0.2271450012922287
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[
0.7848020195960999,
0.6491609811782837,
0.7728549838066101
... | {
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"b": 6.519046783447266,
"c": 7.728251934051514,
"alpha": 90,
"beta": 122.52835845947266,
"gamma": 90
} | 14 | Rb2O | general_inorganic | false | null | 0.3067 | 0.018086 | -1.115082 | false | [
"oxide"
] | null |
mp-759987 | [
"F",
"Mn"
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25,
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9,
9,
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9,
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9
] | 36 | 2 | [
[
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[
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[
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[
0.6263759732246399,
0.1405400037765503,
0.9337720274925232
... | {
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"c": 9.507915496826172,
"alpha": 90,
"beta": 91.50626373291016,
"gamma": 90
} | 14 | Mn2F7 | general_inorganic | false | null | 0.4622 | 0.064024 | -2.496197 | false | [
"halide"
] | null |
mp-760030 | [
"F",
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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9,
9... | 64 | 2 | [
[
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[
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[
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0.4958750009536743,
0.26475200057029724
... | {
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"c": 10.855345726013184,
"alpha": 90,
"beta": 129.25704956054688,
"gamma": 90
} | 14 | V5F11 | general_inorganic | false | null | 0.6265 | 0.075468 | -2.996648 | false | [
"halide"
] | null |
mp-760250 | [
"F",
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23,
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9,
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9,
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9
] | 48 | 2 | [
[
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[
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[
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[
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0.7065334916114807,
0.3231227099895477... | {
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"c": 13.35080337524414,
"alpha": 90,
"beta": 130.15489196777344,
"gamma": 90
} | 14 | VF5 | general_inorganic | false | null | 3.0136 | 0.006889 | -2.834136 | false | [
"halide"
] | null |
mp-769096 | [
"P",
"Mn"
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25,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 30 | 2 | [
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[
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[
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0.8342469930648804,
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],
[
0.8... | {
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"c": 7.031731128692627,
"alpha": 90,
"beta": 102.0591812133789,
"gamma": 90
} | 14 | MnP4 | hard_negative | false | null | 0 | 0.052899 | -0.30658 | true | [
"metallic"
] | null |
mp-769108 | [
"P",
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] | [
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15,
15,
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15,
15,
15,
15,
15
] | 30 | 2 | [
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[
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[
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[
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[
0.860... | {
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"c": 7.011424541473389,
"alpha": 90,
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"gamma": 90
} | 14 | NiP4 | hard_negative | false | null | 0 | 0.078342 | -0.172407 | true | [
"metallic"
] | null |
mp-7715 | [
"F",
"Ag"
] | [
47,
47,
9,
9,
9,
9
] | 6 | 2 | [
[
0,
0.5,
0.5
],
[
0,
0,
0
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[
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0.793385922908783,
0.8026940226554871
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[
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0.6973059773445129
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[
0.23385047912597656,
0.706614077091217,
0.30269402265548706
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[
0.7661... | {
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"c": 5.815255165100098,
"alpha": 90,
"beta": 127.38236999511719,
"gamma": 90
} | 14 | AgF2 | hard_negative | false | null | 0 | 0.034467 | -1.277155 | true | [
"halide",
"metallic"
] | null |
mp-771699 | [
"O",
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51,
51,
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51,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
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0.5271270275115967,
0.057204000651836395
],
[
0.6492720246315002,
0.0011970000341534615,
0.6706510186195374
],
[
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0.02712699957191944,
0.442795991897583
],
[
0.6492720246315002,
0.4988029897212982,
0.170651003718376... | {
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"c": 10.282023429870605,
"alpha": 90,
"beta": 115.81604766845703,
"gamma": 90
} | 14 | Sb2O5 | general_inorganic | false | null | 1.1811 | 0.079062 | -1.668972 | false | [
"oxide"
] | null |
mp-775 | [
"Si",
"Er"
] | [
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68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
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0.8222759962081909,
0.6224660277366638
],
[
0.17305099964141846,
0.3222759962081909,
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[
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],
[
0.8269490003585815,
0.6777240037918091,
0.622466027736663... | {
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"c": 14.457154273986816,
"alpha": 90,
"beta": 93.48175048828125,
"gamma": 90
} | 14 | Er5Si4 | hard_negative | false | null | 0 | 0.024014 | -0.814711 | true | [
"metallic"
] | null |
mp-776041 | [
"O",
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] | [
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23,
23,
23,
23,
23,
23,
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8,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
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[
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],
[
0.20767800509929657,
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0.382052004337310... | {
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"c": 10.229743003845215,
"alpha": 90,
"beta": 114.59091186523438,
"gamma": 90
} | 14 | V2O5 | general_inorganic | false | null | 2.1703 | 0.034174 | -2.254847 | false | [
"oxide"
] | null |
mp-776343 | [
"N",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 36 | 2 | [
[
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],
[
0.41544100642204285,
0.9953050017356873,
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[
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0.17464999854564667
],
[
0.1162090003490448,
0.8467199802398682,
0.32534998655319214... | {
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"c": 11.66953182220459,
"alpha": 90,
"beta": 113.02699279785156,
"gamma": 90
} | 14 | WN2 | general_inorganic | false | null | 1.525 | 0.187715 | -0.276706 | false | null | null |
mp-776688 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
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],
[
0.11215350031852722,
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[
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],
[
0.3400385081768036,
0.5497530102729797,
0.21145950257778168... | {
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"b": 12.036361694335938,
"c": 5.4808173179626465,
"alpha": 90,
"beta": 108.24225616455078,
"gamma": 90
} | 14 | V2O3 | general_inorganic | false | null | 1.4332 | 0.095382 | -2.439166 | false | [
"oxide"
] | null |
mp-778252 | [
"O",
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] | [
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23,
23,
23,
23,
23,
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23,
23,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 68 | 2 | [
[
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],
[
0.3772610127925873,
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],
[
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0.9704040288925171,
0.377564013004303
],
[
0.8689870238304138,
0.4704039990901947,
0.12243600189685822
... | {
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"b": 9.115999221801758,
"c": 15.500805854797363,
"alpha": 90,
"beta": 124.80603790283203,
"gamma": 90
} | 14 | V5O12 | general_inorganic | false | null | 1.0797 | 0.010015 | -2.320203 | false | [
"oxide"
] | null |
mp-7904 | [
"P",
"Cd"
] | [
48,
48,
15,
15,
15,
15,
15,
15,
15,
15
] | 10 | 2 | [
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.39997684955596924,
0.6012763977050781,
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],
[
0.6000231504440308,
0.10127636790275574,
0.399231493473053
],
[
0.26354923844337463,
0.2893791198730469,
0.252462774515152
],
[
0.7364... | {
"a": 5.28931188583374,
"b": 5.172064781188965,
"c": 7.650472640991211,
"alpha": 90,
"beta": 99.24475860595703,
"gamma": 90
} | 14 | CdP4 | general_inorganic | false | null | 0.6551 | 0 | -0.120743 | false | null | null |
mp-7943 | [
"Li",
"As"
] | [
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3,
3,
3,
3,
3,
3,
3,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.23014263808727264,
0.16717451810836792,
0.5506677031517029
],
[
0.7698573470115662,
0.6671745181083679,
0.9493322968482971
],
[
0.7698573470115662,
0.8328254818916321,
0.44933226704597473
],
[
0.23014263808727264,
0.3328254818916321,
0.0506677292287349... | {
"a": 5.814478397369385,
"b": 5.208324432373047,
"c": 10.755321502685547,
"alpha": 90,
"beta": 118.07349395751953,
"gamma": 90
} | 14 | LiAs | general_inorganic | true | 8 | 0.3285 | 0 | -0.588209 | false | [
"li"
] | null |
mp-845 | [
"Cu",
"Sn"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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29,
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29,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 36 | 2 | [
[
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0.7756064534187317,
0.9415141344070435
],
[
0.44235703349113464,
0.2756064534187317,
0.05848586931824684
],
[
0.9423570036888123,
0.2243935465812683,
0.05848586931824684
],
[
0.5576429963111877,
0.7243935465812683,
0.941514134407043... | {
"a": 9.805798530578613,
"b": 7.358506679534912,
"c": 9.848994255065918,
"alpha": 90,
"beta": 117.66485595703125,
"gamma": 90
} | 14 | Cu5Sn4 | hard_negative | false | null | 0 | 0.024354 | 0.024354 | true | [
"metallic"
] | null |
mp-909 | [
"As",
"Se"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.6196524500846863,
0.8026170134544373,
0.7366278171539307
],
[
0.3803475499153137,
0.30261701345443726,
0.7633721828460693
],
[
0.3803475499153137,
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0.26337218284606934
],
[
0.6196524500846863,
0.6973829865455627,
0.23662783205509186... | {
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"b": 10.376721382141113,
"c": 12.829282760620117,
"alpha": 90,
"beta": 110.02550506591797,
"gamma": 90
} | 14 | As2Se3 | general_inorganic | false | null | 1.4466 | 0 | -0.139483 | false | null | null |
mp-927 | [
"P",
"Cu"
] | [
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.14418375492095947,
0.9595114588737488,
0.9184588193893433
],
[
0.8558162450790405,
0.4595114588737488,
0.5815411806106567
],
[
0.8558162450790405,
0.04048854857683182,
0.08154118061065674
],
[
0.14418375492095947,
0.5404885411262512,
0.4184588193893432... | {
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"b": 4.783375263214111,
"c": 7.499302387237549,
"alpha": 90,
"beta": 112.62588500976562,
"gamma": 90
} | 14 | CuP2 | general_inorganic | false | null | 0.8679 | 0 | -0.15631 | false | null | null |
mp-9530 | [
"C",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22 | 2 | [
[
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0.9446098804473877,
0.7396708726882935
],
[
0.6329509019851685,
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0.7603291273117065
],
[
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0.05539010837674141,
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],
[
0.36704909801483154,
0.5553901195526123,
0.2396708726882934... | {
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"c": 6.467050552368164,
"alpha": 90,
"beta": 104.63582611083984,
"gamma": 90
} | 14 | Y4C7 | hard_negative | false | null | 0 | 0.004165 | -0.258571 | true | [
"metallic"
] | null |
mp-9588 | [
"Li",
"P"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 2 | [
[
0.2165411412715912,
0.6126714944839478,
0.32945042848587036
],
[
0.7834588885307312,
0.11267151683568954,
0.17054958641529083
],
[
0.7834588885307312,
0.38732847571372986,
0.6705495715141296
],
[
0.2165411412715912,
0.8873285055160522,
0.8294504284858704... | {
"a": 5.5820488929748535,
"b": 4.9298319816589355,
"c": 10.222063064575195,
"alpha": 90,
"beta": 117.9317398071289,
"gamma": 90
} | 14 | LiP | electrolyte_relevant | true | 8 | 0.8095 | 0 | -0.616667 | false | [
"li",
"electrolyte_candidate"
] | null |
mp-974434 | [
"F",
"Ru"
] | [
44,
44,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6180567145347595,
0.33280274271965027,
0.8751922249794006
],
[
0.1480526626110077,
0.3553122282028198,
0.3804539144039154
],
[
0.8519473075866699,
0.8553122282028198,
0.11954609304666519
],
[
0.... | {
"a": 5.37187385559082,
"b": 4.95058536529541,
"c": 5.3825907707214355,
"alpha": 90,
"beta": 117.59137725830078,
"gamma": 90
} | 14 | RuF4 | general_inorganic | false | null | 0.1813 | 0 | -1.884284 | false | [
"halide"
] | null |
mp-978114 | [
"O",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0.8228598833084106,
0.0011286999797448516,
0.9029741883277893
],
[
0.34500598907470703,
0.00013035000301897526,
0.6910359263420105
],
[
0.32285988330841064,
0.4988712966442108,
0.9029741883277893
],
[
0.6771401166915894,
0.5011286735534668,
0.09702581912... | {
"a": 5.799229621887207,
"b": 4.894279479980469,
"c": 13.845551490783691,
"alpha": 90,
"beta": 91.76296997070312,
"gamma": 90
} | 14 | Sn5O6 | general_inorganic | false | null | 1.7702 | 0 | -1.762199 | false | [
"oxide"
] | null |
mp-995198 | [
"C",
"O"
] | [
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.09312500059604645,
0.85692298412323,
0.8158400058746338
],
[
0.9068750143051147,
0.35692301392555237,
0.6841599941253662
],
[
0.9068750143051147,
0.14307700097560883,
0.1841599941253662
],
[
0.09312500059604645,
0.64307701587677,
0.3158400058746338
]... | {
"a": 3.7024130821228027,
"b": 4.097630977630615,
"c": 10.035604476928711,
"alpha": 90,
"beta": 97.61678314208984,
"gamma": 90
} | 14 | CO2 | general_inorganic | false | null | 4.2235 | 0.318597 | -1.450126 | false | [
"oxide"
] | null |
mp-1025039 | [
"S",
"Pb"
] | [
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.6190319657325745,
0.11903197318315506,
0
],
[
0.8809680342674255,
0.38096803426742554,
0.5
],
[
0.8809680342674255,
0.6190319657325745,
... | {
"a": 6.1499342918396,
"b": 6.1499342918396,
"c": 7.553196907043457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | PbS2 | hard_negative | false | null | 0.083 | 0 | -0.621933 | false | [
"sulfide"
] | null |
mp-1025149 | [
"B",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
5,
5,
5,
5
] | 12 | 2 | [
[
0.6643999814987183,
0.16439999639987946,
0
],
[
0.8356000185012817,
0.33559998869895935,
0.5
],
[
0.33559998869895935,
0.16439999639987946,
0.5
],
[
0.16439999639987946,
0.33559998869895935,
0
],
[
0.16439999639987946,
0.6643999814987183,
... | {
"a": 5.658137798309326,
"b": 5.658137798309326,
"c": 4.73652982711792,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ti2B | hard_negative | false | null | 0 | 0.160301 | -0.424708 | true | [
"metallic"
] | null |
mp-1032 | [
"B",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
5,
5,
5,
5
] | 12 | 2 | [
[
0.16671448945999146,
0.33328551054000854,
0
],
[
0.8332855105400085,
0.33328551054000854,
0.5
],
[
0.33328551054000854,
0.16671448945999146,
0.5
],
[
0.6667144894599915,
0.16671448945999146,
0
],
[
0.6667144894599915,
0.8332855105400085,
... | {
"a": 5.795236587524414,
"b": 5.795236587524414,
"c": 4.866522312164307,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ta2B | hard_negative | false | null | 0 | 0.03365 | -0.568235 | true | [
"metallic"
] | null |
mp-1034 | [
"Cu",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
29,
29,
29,
29
] | 12 | 2 | [
[
0.6611385345458984,
0.16113854944705963,
0
],
[
0.6611385345458984,
0.8388614654541016,
0.5
],
[
0.33886146545410156,
0.16113854944705963,
0.5
],
[
0.33886146545410156,
0.8388614654541016,
0
],
[
0.16113854944705963,
0.6611385345458984,
0... | {
"a": 7.308797836303711,
"b": 7.308797836303711,
"c": 5.745735168457031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Th2Cu | hard_negative | false | null | 0 | 0.005114 | -0.095567 | true | [
"metallic"
] | null |
mp-1052023 | [
"Mg",
"Cu"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
29,
29,
29,
29
] | 12 | 2 | [
[
0.3320782780647278,
0.16792172193527222,
0.5
],
[
0.6679217219352722,
0.8320782780647278,
0.5
],
[
0.3320782780647278,
0.8320782780647278,
0
],
[
0.6679217219352722,
0.16792172193527222,
0
],
[
0.8320782780647278,
0.6679217219352722,
0
... | {
"a": 6.396740436553955,
"b": 6.396740436553955,
"c": 5.189833164215088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Mg2Cu | hard_negative | false | null | 0 | 0.009202 | -0.078278 | true | [
"metallic"
] | null |
mp-1072181 | [
"Fe",
"Sb"
] | [
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
0.16439150273799896,
0.6643915176391602,
0
],
[
0.33560851216316223,
0.8356084823608398,
0.5
],
[
0.33560851216316223,
0.16439150273799896... | {
"a": 6.505859851837158,
"b": 6.505859851837158,
"c": 5.698145866394043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | FeSb2 | hard_negative | false | null | 0 | 0.191451 | 0.035447 | true | [
"metallic"
] | null |
mp-1072256 | [
"Ge",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
32,
32,
32,
32
] | 12 | 2 | [
[
0.6492850184440613,
0.14928500354290009,
0.5
],
[
0.3507150113582611,
0.8507149815559387,
0.5
],
[
0.3507150113582611,
0.14928500354290009,
0
],
[
0.6492850184440613,
0.8507149815559387,
0
],
[
0.14928500354290009,
0.6492850184440613,
0
... | {
"a": 7.037529945373535,
"b": 7.037529945373535,
"c": 5.1438798904418945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Hf2Ge | hard_negative | false | null | 0 | 0.627488 | -0.093564 | true | [
"metallic"
] | null |
mp-1072518 | [
"Cu",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29
] | 12 | 2 | [
[
0.6528704762458801,
0.15287050604820251,
0
],
[
0.3471294939517975,
0.8471295237541199,
0
],
[
0.3471294939517975,
0.15287050604820251,
0.5
],
[
0.6528704762458801,
0.8471295237541199,
0.5
],
[
0.15287050604820251,
0.6528704762458801,
0.5... | {
"a": 7.186538219451904,
"b": 7.186538219451904,
"c": 5.100940227508545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | In2Cu | hard_negative | false | null | 0 | 0.139243 | 0.11441 | true | [
"metallic"
] | null |
mp-1076974 | [
"Tl",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
81,
81,
81,
81
] | 12 | 2 | [
[
0.6518926024436951,
0.15189263224601746,
0
],
[
0.34810736775398254,
0.8481073975563049,
0
],
[
0.34810736775398254,
0.15189263224601746,
0.5
],
[
0.6518926024436951,
0.8481073975563049,
0.5
],
[
0.15189263224601746,
0.6518926024436951,
0... | {
"a": 7.8049798011779785,
"b": 7.8049798011779785,
"c": 6.170928478240967,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Th2Tl | hard_negative | false | null | 0 | 0.000456 | -0.172076 | true | [
"metallic"
] | null |
mp-1077157 | [
"C",
"Ir"
] | [
77,
77,
77,
77,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.6128035187721252,
0.11280349642038345,
0
],
[
0.8871964812278748,
0.38719651103019714,
0.5
],
[
0.38719651103019714,
0.11280349642038345... | {
"a": 4.5628437995910645,
"b": 4.5628437995910645,
"c": 5.252126216888428,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | IrC2 | hard_negative | false | null | 0 | 1.416549 | 1.416549 | true | [
"metallic"
] | null |
mp-1077297 | [
"Zr",
"Ir"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
77,
77,
77,
77
] | 12 | 2 | [
[
0.6739740371704102,
0.17397406697273254,
0
],
[
0.8260259628295898,
0.32602593302726746,
0.5
],
[
0.32602593302726746,
0.17397406697273254,
0.5
],
[
0.17397406697273254,
0.32602593302726746,
0
],
[
0.17397406697273254,
0.6739740371704102,
... | {
"a": 6.50177526473999,
"b": 6.50177526473999,
"c": 5.793674945831299,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Zr2Ir | hard_negative | false | null | 0 | 0.010654 | -0.761581 | true | [
"metallic"
] | null |
mp-1078656 | [
"K",
"Mn"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
25,
25,
25,
25
] | 16 | 2 | [
[
0.19333550333976746,
0.6933354735374451,
0
],
[
0.30666449666023254,
0.8066645264625549,
0.5
],
[
0.30666449666023254,
0.19333550333976746,
0
],
[
0.6933354735374451,
0.8066645264625549,
0
],
[
0.5,
0.5,
0.25
],
[
0,
0,
0.... | {
"a": 8.177763938903809,
"b": 8.177763938903809,
"c": 12.622026443481445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | K3Mn | hard_negative | false | null | 0 | 0.65177 | 0.65177 | true | [
"metallic"
] | null |
mp-1079083 | [
"Si",
"Pd"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0.3892050087451935,
0.8892049789428711,
0
],
[
0.6107950210571289,
0.11079499870538712,
0
],
[
0.6107950210571289,
0.8892049789428711,
0.5
],
[
0.3892050087451935,
0.11079499870538712,
0.5
],
[
0.8892049789428711,
0.3892050087451935,
0.5
... | {
"a": 8.292539596557617,
"b": 8.292539596557617,
"c": 4.648955821990967,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | SiPd | hard_negative | false | null | 0 | 0.132817 | -0.376811 | true | [
"metallic"
] | null |
mp-1080172 | [
"N",
"Ti"
] | [
22,
22,
22,
22,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
0.38748300075531006,
0.11251699924468994,
0
],
[
0.11251699924468994,
0.38748300075531006,
0.5
],
[
0.11251699924468994,
0.612516999244689... | {
"a": 4.348112106323242,
"b": 4.348112106323242,
"c": 5.32381010055542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | TiN2 | hard_negative | false | null | 0 | 0.275885 | -1.019227 | true | [
"metallic"
] | null |
mp-1080448 | [
"Al",
"Pt"
] | [
13,
13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
0,
0,
0.25
],
[
0.7201359868049622,
0.22013600170612335,
0
],
[
0.27986401319503784,
0.779864013195037... | {
"a": 5.528811931610107,
"b": 5.528811931610107,
"c": 7.9064040184021,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | AlPt3 | hard_negative | false | null | 0 | 0.002415 | -0.750711 | true | [
"metallic"
] | null |
mp-1080631 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 96 | 2 | [
[
0.6892154216766357,
0.8107845783233643,
0.6426042914390564
],
[
0.31078460812568665,
0.18921539187431335,
0.6426042914390564
],
[
0.6892154216766357,
0.18921539187431335,
0.142604261636734
],
[
0.31078460812568665,
0.8107845783233643,
0.142604261636734
... | {
"a": 22.775911331176758,
"b": 22.775911331176758,
"c": 17.547149658203125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | CeSe2 | general_inorganic | false | null | 0.9838 | 0.526905 | -1.412223 | false | null | null |
mp-1094140 | [
"Mn",
"Ge"
] | [
25,
25,
25,
25,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.6585507988929749,
0.15855081379413605,
0
],
[
0.15855081379413605,
0.34144917130470276,
0
],
[
0.34144917130470276,
0.15855081379413605,... | {
"a": 5.994669437408447,
"b": 5.994669437408447,
"c": 5.00050687789917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | MnGe2 | hard_negative | false | null | 0 | 0.047492 | -0.034348 | true | [
"metallic"
] | null |
mp-1095094 | [
"Sn",
"I"
] | [
50,
50,
50,
50,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.17595499753952026,
0.32404500246047974,
0
],
[
0.8240450024604797,
0.6759549975395203,
0
],
[
0.32404500246047974,
0.8240450024604797,
0
]... | {
"a": 8.276585578918457,
"b": 8.276585578918457,
"c": 11.923928260803223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | SnI3 | hard_negative | false | null | 0 | 0.144051 | -0.558575 | true | [
"halide",
"metallic"
] | null |
mp-1095578 | [
"Ni",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28
] | 24 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.15033502876758575,
0.6503350138664246,
0.35676679015159607
],
[
0.8496649861335754,
0.34966495633125305,
0.35676679015159607
],
[
0.34966495633125305,
0.15033502876758575,
0.35676679015159607
],
[
0... | {
"a": 6.281425476074219,
"b": 6.281425476074219,
"c": 9.577728271484375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ga5Ni | hard_negative | false | null | 0 | 0.021044 | -0.155533 | true | [
"metallic"
] | null |
mp-10961 | [
"Si",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
0.8214847445487976,
0.6785152554512024,
0.3525630831718445
],
[
0.6785152554512024,
0.1785152554512024,
0.3525630831718445
],
[
0.3214847445487976,
0.8214847445487976,
0.3525630831718445
],
[
0.8214847445487976,
0.3214847445487976,
0.1474369317293167
]... | {
"a": 8.034491539001465,
"b": 8.034491539001465,
"c": 13.990849494934082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | La5Si3 | hard_negative | false | null | 0 | 0 | -0.679021 | true | [
"metallic"
] | null |
mp-1097011 | [
"N",
"I"
] | [
53,
53,
53,
53,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.75
],
[
0.580620527267456,
0.08062049746513367,
0.5
],
[
0.919379472732544,
0.41937950253486633,
0
],
[
0.41937950253486633,
0.08062049746513367,
... | {
"a": 4.877098083496094,
"b": 4.877098083496094,
"c": 12.546724319458008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | IN2 | hard_negative | false | null | 0 | 0.009824 | -0.208766 | true | [
"halide",
"metallic"
] | null |
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