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-1100942 | [
"O",
"V",
"Fe"
] | [
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23,
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23,
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8,
8,
8,
8,
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... | 76 | 3 | [
[
0.12027397751808167,
0.7854076623916626,
0.481144517660141
],
[
0.11764293909072876,
0.8251389861106873,
0.1467287242412567
],
[
0.4653015434741974,
0.6340535879135132,
0.8914056420326233
],
[
0.4075033366680145,
0.5878975987434387,
0.4184027314186096
... | {
"a": 6.659040927886963,
"b": 7.117839336395264,
"c": 21.272226333618164,
"alpha": 91.09417724609375,
"beta": 93.33551025390625,
"gamma": 110.36980438232422
} | 1 | V5(FeO6)2 | general_inorganic | false | null | 0.4791 | 0.233305 | -2.077769 | false | [
"oxide"
] | null |
mp-1100950 | [
"O",
"V",
"Pb"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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82,
82,
82,
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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
] | 52 | 3 | [
[
0.16017700731754303,
0.742061972618103,
0.30201300978660583
],
[
0.1982560008764267,
0.4805470108985901,
0.3824540078639984
],
[
0.8867769837379456,
0.9840139746665955,
0.7531099915504456
],
[
0.6514610052108765,
0.2383980005979538,
0.27683401107788086
... | {
"a": 3.42726993560791,
"b": 11.62756061553955,
"c": 16.949905395507812,
"alpha": 107.63198852539062,
"beta": 95.54398345947266,
"gamma": 90.06085205078125
} | 1 | V17Pb3O32 | general_inorganic | false | null | 0.9697 | 0.111904 | -2.305084 | false | [
"oxide"
] | null |
mp-1100951 | [
"V",
"Fe",
"Se"
] | [
23,
26,
26,
34,
34,
34,
34
] | 7 | 3 | [
[
0.17163699865341187,
0.880154013633728,
0.9671859741210938
],
[
0.5855240225791931,
0.9855110049247742,
0.06262499839067459
],
[
0.8525500297546387,
0.07493600249290466,
0.957099974155426
],
[
0.12718099355697632,
0.08321800082921982,
0.7908160090446472
... | {
"a": 7.6855268478393555,
"b": 8.172842025756836,
"c": 10.437089920043945,
"alpha": 80.92660522460938,
"beta": 74.34397888183594,
"gamma": 70.42134857177734
} | 1 | V(FeSe2)2 | hard_negative | false | null | 0.0585 | 0.642712 | -0.078801 | false | null | null |
mp-1100952 | [
"O",
"V",
"Ag"
] | [
23,
23,
23,
23,
23,
23,
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,
... | 63 | 3 | [
[
0.4899579882621765,
0.7529929876327515,
0.9167199730873108
],
[
0.5037800073623657,
0.7435070276260376,
0.41736799478530884
],
[
0.5416820049285889,
0.949662983417511,
0.574258029460907
],
[
0.5051029920578003,
0.9541580080986023,
0.07964599877595901
]... | {
"a": 3.672423839569092,
"b": 12.024995803833008,
"c": 18.465349197387695,
"alpha": 98.42434692382812,
"beta": 91.5397720336914,
"gamma": 90.73735046386719
} | 1 | V16Ag7O40 | general_inorganic | false | null | 0.4256 | 0.043772 | -2.027802 | false | [
"oxide"
] | null |
mp-1100962 | [
"S",
"V",
"Fe"
] | [
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23,
23,
23,
23,
23,
23,
23,
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26,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 3 | [
[
0.9970089793205261,
0.00016799999866634607,
0.9980430006980896
],
[
0.7237570285797119,
0.20241700112819672,
0.5163210034370422
],
[
0.5281350016593933,
0.04756300151348114,
0.7313910126686096
],
[
0.9620370268821716,
0.4449630081653595,
0.75525599718093... | {
"a": 6.267072677612305,
"b": 6.507733345031738,
"c": 11.225361824035645,
"alpha": 92.5693359375,
"beta": 89.65823364257812,
"gamma": 117.34916687011719
} | 1 | V2FeS4 | hard_negative | false | null | 0 | 0.086023 | -1.084031 | true | [
"sulfide",
"metallic"
] | null |
mp-1100966 | [
"S",
"V",
"Mo"
] | [
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23,
23,
23,
23,
23,
23,
23,
42,
42,
42,
42,
42,
42,
42,
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42,
42,
42,
42,
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42,
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16,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 56 | 3 | [
[
0.4827220141887665,
0.03258100152015686,
0.33166199922561646
],
[
0.09953899681568146,
0.42040500044822693,
0.08529499918222427
],
[
0.6048889756202698,
0.49070900678634644,
0.3031719923019409
],
[
0.38043901324272156,
0.11146499961614609,
0.886219978332... | {
"a": 9.97260856628418,
"b": 10.295548439025879,
"c": 11.8350248336792,
"alpha": 89.02609252929688,
"beta": 98.46796417236328,
"gamma": 115.94075775146484
} | 1 | V(MoS2)2 | hard_negative | false | null | 0 | 0.612902 | -0.526663 | true | [
"sulfide",
"metallic"
] | null |
mp-1100968 | [
"O",
"Nb",
"U"
] | [
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41,
41,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 3 | [
[
0.006041999906301498,
0.9894760251045227,
0.009091000072658062
],
[
0.09722299873828888,
0.3795880079269409,
0.8618149757385254
],
[
0.19918599724769592,
0.5543199777603149,
0.5258569717407227
],
[
0.35668501257896423,
0.891746997833252,
0.33639699220657... | {
"a": 6.793400764465332,
"b": 6.800994396209717,
"c": 8.987194061279297,
"alpha": 106.48101043701172,
"beta": 101.6884765625,
"gamma": 103.12809753417969
} | 1 | UNb6O16 | hard_negative | false | null | 0 | 0.23056 | -2.879173 | true | [
"oxide",
"metallic"
] | null |
mp-1100992 | [
"O",
"V",
"Cu"
] | [
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23,
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23,
23,
23,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 55 | 3 | [
[
0.5631129741668701,
0.2409220039844513,
0.4720599949359894
],
[
0.3679969906806946,
0.5724660158157349,
0.8015080094337463
],
[
0.0366550013422966,
0.8950759768486023,
0.13303300738334656
],
[
0.2941870093345642,
0.2746419906616211,
0.936053991317749
]... | {
"a": 5.633177757263184,
"b": 10.771834373474121,
"c": 13.379530906677246,
"alpha": 72.71919250488281,
"beta": 79.22602844238281,
"gamma": 77.2224349975586
} | 1 | V12Cu10O33 | general_inorganic | false | null | 0.4843 | 0.191643 | -1.768849 | false | [
"oxide"
] | null |
mp-1100994 | [
"Cu",
"Se",
"Tl"
] | [
81,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | 12 | 3 | [
[
0.006132000125944614,
0.9909849762916565,
0.9903749823570251
],
[
0.6305829882621765,
0.3995789885520935,
0.3511660099029541
],
[
0.778901994228363,
0.5446979999542236,
0.8977569937705994
],
[
0.994949996471405,
0.351716011762619,
0.5998029708862305
],... | {
"a": 4.008351802825928,
"b": 7.586691379547119,
"c": 7.6812944412231445,
"alpha": 85.2219467163086,
"beta": 75.52254486083984,
"gamma": 74.75213623046875
} | 1 | TlCu7Se4 | general_inorganic | false | null | 0.455 | 0.03457 | -0.176113 | false | null | null |
mp-1100995 | [
"S",
"Cu",
"Tl"
] | [
81,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | 12 | 3 | [
[
0.2478490024805069,
0.5065789818763733,
0.5001059770584106
],
[
0.6174589991569519,
0.8390169739723206,
0.8846160173416138
],
[
0.9058970212936401,
0.15734000504016876,
0.11240299791097641
],
[
0.23576000332832336,
0.8802130222320557,
0.15508900582790375... | {
"a": 3.838984966278076,
"b": 7.427891254425049,
"c": 7.447083950042725,
"alpha": 86.28540802001953,
"beta": 104.81694030761719,
"gamma": 104.78437805175781
} | 1 | TlCu7S4 | general_inorganic | false | null | 0.6103 | 0.021175 | -0.320277 | false | [
"sulfide"
] | null |
mp-1100996 | [
"S",
"In",
"Tl"
] | [
81,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 3 | [
[
0.534857988357544,
0.4808749854564667,
0.0655359998345375
],
[
0.9994850158691406,
0.9997509717941284,
0.9983969926834106
],
[
0.28533700108528137,
0.6623449921607971,
0.575892984867096
],
[
0.3714829981327057,
0.08278600126504898,
0.7058240175247192
]... | {
"a": 4.118131637573242,
"b": 9.38672161102295,
"c": 9.688128471374512,
"alpha": 104.79705047607422,
"beta": 101.55322265625,
"gamma": 90.02122497558594
} | 1 | TlIn5S8 | general_inorganic | false | null | 1.5411 | 0.015723 | -0.800076 | false | [
"sulfide"
] | null |
mp-1100997 | [
"Cr",
"Te",
"Tl"
] | [
81,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52
] | 14 | 3 | [
[
0.9700909852981567,
0.9888179898262024,
0.9642210006713867
],
[
0.15398000180721283,
0.48818400502204895,
0.317781001329422
],
[
0.2091509997844696,
0.8289179801940918,
0.40643200278282166
],
[
0.5023670196533203,
0.4996890127658844,
0.002130999928340316... | {
"a": 4.121842384338379,
"b": 9.476377487182617,
"c": 10.369562149047852,
"alpha": 104.06282043457031,
"beta": 101.27230072021484,
"gamma": 90.24114227294922
} | 1 | TlCr5Te8 | hard_negative | false | null | 0 | 0.012515 | -0.453146 | true | [
"metallic"
] | null |
mp-1101003 | [
"O",
"V",
"Cu"
] | [
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23,
23,
23,
23,
23,
23,
23,
23,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 65 | 3 | [
[
0.4977000057697296,
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0.6073840260505676
],
[
0.9475640058517456,
0.0716169998049736,
0.8355600237846375
],
[
0.007565999869257212,
0.061514001339673996,
0.397367000579834
],
[
0.8567519783973694,
0.5701910257339478,
0.3542569875717163... | {
"a": 9.252857208251953,
"b": 10.3992338180542,
"c": 14.005608558654785,
"alpha": 71.25237274169922,
"beta": 74.16155242919922,
"gamma": 71.02606964111328
} | 1 | V18Cu2O45 | general_inorganic | false | null | 0.7408 | 0.113676 | -2.137595 | false | [
"oxide"
] | null |
mp-1101027 | [
"S",
"V",
"Tl"
] | [
81,
81,
81,
23,
23,
23,
23,
23,
23,
23,
23,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 59 | 3 | [
[
0.003992999903857708,
0.0020459999796003103,
0.027289999648928642
],
[
0.6707050204277039,
0.5935199856758118,
0.35263198614120483
],
[
0.37480300664901733,
0.43644899129867554,
0.6940709948539734
],
[
0.2657429873943329,
0.9626960158348083,
0.9324920177... | {
"a": 9.123747825622559,
"b": 9.269014358520508,
"c": 13.872160911560059,
"alpha": 108.9478759765625,
"beta": 103.51187896728516,
"gamma": 88.3810043334961
} | 1 | Tl3(V3S4)8 | hard_negative | false | null | 0 | 0.353857 | -0.934207 | true | [
"sulfide",
"metallic"
] | null |
mp-1101047 | [
"O",
"Ti",
"Cd"
] | [
22,
22,
48,
48,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.8170539736747742,
0.03610299900174141,
0.9788200259208679
],
[
0.3170430064201355,
0.5364050269126892,
0.978833019733429
],
[
0.7296940088272095,
0.5623000264167786,
0.57704097032547
],
[
0.16946199536323547,
0.9433659911155701,
0.3763119876384735
],... | {
"a": 2.9994218349456787,
"b": 5.399254322052002,
"c": 17.3419189453125,
"alpha": 97.56744384765625,
"beta": 93.2773208618164,
"gamma": 90.01827239990234
} | 1 | TiCdO3 | hard_negative | false | null | 0 | 1.114535 | -1.556926 | true | [
"oxide",
"metallic"
] | null |
mp-1101048 | [
"O",
"Ti",
"Fe"
] | [
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22,
22,
22,
26,
26,
26,
26,
26,
26,
26,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 3 | [
[
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0.9337549805641174,
0.05951400101184845
],
[
0.6945239901542664,
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],
[
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0.43329301476478577,
0.06060300022363663
],
[
0.27942898869514465,
0.09285199642181396,
0.253856003284454... | {
"a": 5.3331756591796875,
"b": 7.5453948974609375,
"c": 10.05424976348877,
"alpha": 89.8254623413086,
"beta": 89.75200653076172,
"gamma": 69.36414337158203
} | 1 | TiFe2O5 | general_inorganic | false | null | 1.9741 | 0.046024 | -2.336429 | false | [
"oxide"
] | null |
mp-1101096 | [
"O",
"V",
"Bi"
] | [
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23,
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83,
83,
83,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 51 | 3 | [
[
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],
[
0.2388399988412857,
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],
[
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],
[
0.6586170196533203,
0.011497000232338905,
0.78621798753738... | {
"a": 7.421566009521484,
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"alpha": 94.79856872558594,
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} | 1 | V2Bi4O11 | general_inorganic | false | null | 0.6084 | 0.747487 | -1.255922 | false | [
"oxide"
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mp-1101106 | [
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] | 40 | 3 | [
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... | {
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} | 1 | Ti7(Fe3O8)3 | general_inorganic | false | null | 0.3273 | 0.022464 | -2.579421 | false | [
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mp-1101107 | [
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} | 1 | Ti7Fe13O30 | general_inorganic | false | null | 1.0153 | 0.052848 | -2.370079 | false | [
"oxide"
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mp-1101114 | [
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] | 48 | 3 | [
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} | 1 | Ti2CoO5 | general_inorganic | false | null | 1.6182 | 0.018479 | -2.94504 | false | [
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mp-1101116 | [
"Ti",
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26,
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34,
34,
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34
] | 7 | 3 | [
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... | {
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} | 1 | Ti(FeSe2)2 | hard_negative | false | null | 0 | 0.302672 | -0.598858 | true | [
"metallic"
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mp-1101127 | [
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} | 1 | Ti2CdO6 | general_inorganic | false | null | 1.9877 | 0.554647 | -2.09885 | false | [
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mp-1101132 | [
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33,
33,
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53
] | 13 | 3 | [
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} | 1 | Te7As5I | hard_negative | false | null | 0 | 0.094764 | 0.036249 | true | [
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mp-1101137 | [
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[
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} | 1 | Th4P5O23 | general_inorganic | false | null | 1.0967 | 0.443464 | -2.751724 | false | [
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mp-1101185 | [
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} | 1 | V3OF11 | general_inorganic | false | null | 1.7704 | 0.03324 | -2.874708 | false | [
"oxide",
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mp-1101221 | [
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} | 1 | V4O5F7 | general_inorganic | false | null | 1.5429 | 0.022368 | -2.740619 | false | [
"oxide",
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mp-1101222 | [
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[
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} | 1 | V4(OF3)3 | general_inorganic | false | null | 1.641 | 0.024069 | -2.931386 | false | [
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mp-1101227 | [
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... | {
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} | 1 | V2OF5 | general_inorganic | false | null | 1.7715 | 0.04235 | -3.00438 | false | [
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mp-1101234 | [
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[
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"alpha": 89.4196548461914,
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} | 1 | V2(OF)3 | general_inorganic | false | null | 1.1925 | 0.014423 | -2.649413 | false | [
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mp-1101239 | [
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[
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} | 1 | V6O7F5 | general_inorganic | false | null | 0.7885 | 0.050493 | -2.746897 | false | [
"oxide",
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mp-1101241 | [
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] | 51 | 3 | [
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... | {
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} | 1 | V14Fe5O32 | hard_negative | false | null | 0 | 0.073064 | -2.253702 | true | [
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] | null |
mp-1101248 | [
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[
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} | 1 | V2OF6 | general_inorganic | false | null | 0.1415 | 0.093301 | -2.849323 | false | [
"oxide",
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] | null |
mp-1101490 | [
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... | 69 | 3 | [
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[
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... | {
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} | 1 | Sb3(PO4)4 | hard_negative | false | null | 0.0364 | 0.154158 | -2.185074 | false | [
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] | null |
mp-1101533 | [
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... | 69 | 3 | [
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[
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} | 1 | Ni3(PO4)4 | hard_negative | false | null | 0 | 0.204375 | -1.792915 | true | [
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mp-1101556 | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 69 | 3 | [
[
0.13283999264240265,
0.5792919993400574,
0.8320760130882263
],
[
0.02912599965929985,
0.8294900059700012,
0.16192400455474854
],
[
0.6341609954833984,
0.9183080196380615,
0.16950300335884094
],
[
0.0034489999525249004,
0.16146999597549438,
0.827194988727... | {
"a": 7.8394083976745605,
"b": 8.94117259979248,
"c": 13.435368537902832,
"alpha": 85.69808197021484,
"beta": 88.9463119506836,
"gamma": 88.88220977783203
} | 1 | Fe3(PO4)4 | hard_negative | false | null | 0 | 0.146042 | -2.088145 | true | [
"oxide",
"phosphate",
"metallic"
] | null |
mp-1101565 | [
"O",
"P",
"Fe"
] | [
26,
26,
26,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 21 | 3 | [
[
0.7649040222167969,
0.5129929780960083,
0.6672329902648926
],
[
0.24256299436092377,
0.4827379882335663,
0.3368160128593445
],
[
0.9527320265769958,
0.027992000803351402,
0.9850819706916809
],
[
0.21815399825572968,
0.7045450210571289,
0.6688470244407654... | {
"a": 5.696092128753662,
"b": 6.858641624450684,
"c": 7.606050968170166,
"alpha": 77.99959564208984,
"beta": 76.29552459716797,
"gamma": 72.23543548583984
} | 1 | Fe3(P2O7)2 | hard_negative | false | null | 0 | 0.420724 | -1.986669 | true | [
"oxide",
"phosphate",
"metallic"
] | null |
mp-1101576 | [
"O",
"P",
"Sb"
] | [
51,
51,
51,
51,
51,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 35 | 3 | [
[
0.9567790031433105,
0.28088200092315674,
0.4452260136604309
],
[
0.31327900290489197,
0.4925140142440796,
0.023428000509738922
],
[
0.02857699990272522,
0.8299559950828552,
0.4764229953289032
],
[
0.6869810223579407,
0.6738319993019104,
0.698538005352020... | {
"a": 8.694275856018066,
"b": 8.804656028747559,
"c": 8.952509880065918,
"alpha": 104.75174713134766,
"beta": 111.67280578613281,
"gamma": 110.9157943725586
} | 1 | Sb5(PO4)6 | general_inorganic | false | null | 0.3398 | 0.069869 | -2.274785 | false | [
"oxide",
"phosphate"
] | null |
mp-1101683 | [
"O",
"Na",
"V"
] | [
11,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 3 | [
[
0.5077739953994751,
0.9965230226516724,
0.24957600235939026
],
[
0.7512320280075073,
0.471763014793396,
0.12263499945402145
],
[
0.7337340116500854,
0.46651598811149597,
0.6184399724006653
],
[
0.5026419758796692,
0.9968649744987488,
0.7499539852142334
... | {
"a": 3.0010149478912354,
"b": 5.5321125984191895,
"c": 10.615071296691895,
"alpha": 102.50077819824219,
"beta": 91.03691864013672,
"gamma": 105.2179946899414
} | 1 | NaV5O8 | hard_negative | false | null | 0 | 0.104055 | -2.375149 | true | [
"oxide",
"metallic"
] | null |
mp-1102176 | [
"O",
"Cl",
"Re"
] | [
75,
75,
17,
17,
17,
17,
17,
8,
8,
8,
8
] | 11 | 3 | [
[
0.3613407611846924,
0.46300190687179565,
0.5634945631027222
],
[
0.016348589211702347,
0.9954624772071838,
0.0007351399981416762
],
[
0.9695598483085632,
0.9575484991073608,
0.7261074781417847
],
[
0.15981823205947876,
0.12871386110782623,
0.199945628643... | {
"a": 5.86524772644043,
"b": 6.062314987182617,
"c": 7.8303728103637695,
"alpha": 69.79879760742188,
"beta": 79.6649169921875,
"gamma": 85.2824935913086
} | 1 | Re2Cl5O4 | general_inorganic | false | null | 0.7773 | 0 | -1.590042 | false | [
"oxide",
"halide"
] | null |
mp-1102432 | [
"O",
"Cu",
"As"
] | [
29,
29,
29,
33,
8,
8,
8,
8,
8,
8,
8
] | 11 | 3 | [
[
0.36099499464035034,
0.9449740052223206,
0.39003199338912964
],
[
0.36528798937797546,
0.4410029947757721,
0.6312490105628967
],
[
0.3644059896469116,
0.4398350119590759,
0.13065500557422638
],
[
0.0005520000122487545,
0.9780309796333313,
0.0004410000110... | {
"a": 5.258203983306885,
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"c": 5.649431228637695,
"alpha": 89.83850860595703,
"beta": 66.4201431274414,
"gamma": 89.70780181884766
} | 1 | Cu3AsO7 | general_inorganic | false | null | 0.1565 | 0.055014 | -1.029764 | false | [
"oxide"
] | null |
mp-1102846 | [
"H",
"O",
"Se"
] | [
1,
1,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
0.6928262114524841,
0.5498380661010742,
0.19837424159049988
],
[
0.1705426573753357,
0.22854313254356384,
0.8864458203315735
],
[
0.8156312108039856,
0.39673876762390137,
0.7129799127578735
],
[
0.33041900396347046,
0.7928939461708069,
0.3852839171886444... | {
"a": 4.697663307189941,
"b": 5.041750907897949,
"c": 5.827525615692139,
"alpha": 102.38069915771484,
"beta": 91.54132080078125,
"gamma": 98.60331726074219
} | 1 | H2SeO3 | general_inorganic | false | null | 4.4331 | 0.011259 | -1.205814 | false | [
"oxide"
] | null |
mp-1103547 | [
"O",
"Al",
"Si"
] | [
13,
13,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 3 | [
[
0.831121027469635,
0.0015200000489130616,
0.43749600648880005
],
[
0.1929520070552826,
0.6383780241012573,
0.4373199939727783
],
[
0.37896499037742615,
0.6614909768104553,
0.06533099710941315
],
[
0.7210900187492371,
0.3188199996948242,
0.064557000994682... | {
"a": 5.218368053436279,
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"c": 7.702104568481445,
"alpha": 84.05681610107422,
"beta": 105.12129211425781,
"gamma": 119.69108581542969
} | 1 | Al2Si2O9 | hard_negative | false | null | 0 | 0.316685 | -2.516657 | true | [
"oxide",
"silicate",
"metallic"
] | null |
mp-1104587 | [
"O",
"Cl",
"Tc"
] | [
43,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8
] | 13 | 3 | [
[
0.005512999836355448,
0.9945520162582397,
0.001854000031016767
],
[
0.2746700048446655,
0.9940919876098633,
0.7315160036087036
],
[
0.7310420274734497,
0.9882879853248596,
0.2687450051307678
],
[
0.9315810203552246,
0.30827799439430237,
0.948961973190307... | {
"a": 7.303159236907959,
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"c": 8.386212348937988,
"alpha": 81.3609619140625,
"beta": 65.60859680175781,
"gamma": 81.90727233886719
} | 1 | Tc(ClO)6 | hard_negative | false | null | 0 | 0.423694 | -0.300922 | true | [
"oxide",
"halide",
"metallic"
] | null |
mp-1104831 | [
"O",
"K",
"Pd"
] | [
19,
19,
19,
19,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 3 | [
[
0.8155490159988403,
0.12972399592399597,
0.5820299983024597
],
[
0.16667400300502777,
0.63052898645401,
0.4168410003185272
],
[
0.8342610001564026,
0.5031430125236511,
0.088468998670578
],
[
0.17801900207996368,
0.009158999659121037,
0.9152399897575378
... | {
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"c": 7.332428455352783,
"alpha": 87.69886016845703,
"beta": 73.2951889038086,
"gamma": 87.24054718017578
} | 1 | K2PdO4 | hard_negative | false | null | 0 | 0.141433 | -0.966896 | true | [
"oxide",
"metallic"
] | null |
mp-1104866 | [
"O",
"Mg",
"Re"
] | [
12,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 15 | 3 | [
[
0.8612179756164551,
0.9158769845962524,
0.9064800143241882
],
[
0.8957210183143616,
0.6653140187263489,
0.29373899102211
],
[
0.1381939947605133,
0.34189701080322266,
0.7300770282745361
],
[
0.7695090174674988,
0.6362079977989197,
0.7034990191459656
],... | {
"a": 6.377900123596191,
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"c": 7.461947917938232,
"alpha": 100.79307556152344,
"beta": 110.0008544921875,
"gamma": 108.92674255371094
} | 1 | Mg(ReO6)2 | hard_negative | false | null | 0.032 | 0.720606 | -1.038992 | false | [
"oxide"
] | null |
mp-1106342 | [
"Li",
"O",
"V"
] | [
3,
3,
3,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 3 | [
[
0.9835460186004639,
0.41374799609184265,
0.3993090093135834
],
[
0.4056839942932129,
0.9396960139274597,
0.4764919877052307
],
[
0.6167790293693542,
0.7536249756813049,
0.009831000119447708
],
[
0.15806299448013306,
0.2834720015525818,
0.9154999852180481... | {
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"c": 6.482888221740723,
"alpha": 97.86341857910156,
"beta": 97.5632095336914,
"gamma": 99.58053588867188
} | 1 | Li3VO12 | hard_negative | true | 3 | 0.0997 | 0.475561 | -0.775811 | false | [
"li",
"oxide"
] | null |
mp-1120778 | [
"N",
"O",
"Nb"
] | [
41,
41,
41,
41,
7,
8,
8,
8
] | 8 | 3 | [
[
0.49774500727653503,
0.6977930068969727,
0.6786710023880005
],
[
0.07985399663448334,
0.7762230038642883,
0.33283600211143494
],
[
0.44887998700141907,
0.28804001212120056,
0.279556006193161
],
[
0.9776849746704102,
0.23834800720214844,
0.698940992355346... | {
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"b": 4.973140716552734,
"c": 5.165848731994629,
"alpha": 76.67051696777344,
"beta": 88.55293273925781,
"gamma": 89.46037292480469
} | 1 | Nb4NO3 | hard_negative | false | null | 0 | 0.409437 | -1.622304 | true | [
"oxide",
"metallic"
] | null |
mp-1120824 | [
"Ge",
"Sb",
"Te"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 58 | 3 | [
[
0.9980331063270569,
0.7720680236816406,
0.23966437578201294
],
[
0.00034311998751945794,
0.26257285475730896,
0.23470184206962585
],
[
0.9991931319236755,
0.7573769092559814,
0.7251043915748596
],
[
0.7497724890708923,
0.7692151069641113,
0.9900863766670... | {
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"c": 12.422917366027832,
"alpha": 91.38314819335938,
"beta": 89.9949722290039,
"gamma": 90.25589752197266
} | 1 | Ge13Sb13Te32 | hard_negative | false | null | 0 | 0.057166 | -0.288256 | true | [
"metallic"
] | null |
mp-1147782 | [
"O",
"Cu",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
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8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
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8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 64 | 3 | [
[
0.014523999765515327,
0.2575080096721649,
0.506106972694397
],
[
0.4636470079421997,
0.7422360181808472,
0.46481698751449585
],
[
0.5065460205078125,
0.23646099865436554,
0.48120200634002686
],
[
0.9968879818916321,
0.7431899905204773,
0.5021640062332153... | {
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"c": 14.400261878967285,
"alpha": 110.46283721923828,
"beta": 108.57596588134766,
"gamma": 90.5031509399414
} | 1 | BaCuO6 | hard_negative | false | null | 0.009 | 0.40418 | -0.690897 | false | [
"oxide"
] | null |
mp-1172980 | [
"Li",
"O",
"Co"
] | [
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
27,
27,
27,
27,
27,
27,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 64 | 3 | [
[
0.03263400122523308,
0.2816709876060486,
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],
[
0.030998000875115395,
0.9394519925117493,
0.40769699215888977
],
[
0.03574100136756897,
0.6026589870452881,
0.07168599963188171
],
[
0.029732000082731247,
0.8954529762268066,
0.920562982559... | {
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"c": 11.467122077941895,
"alpha": 89.7363052368164,
"beta": 89.9228515625,
"gamma": 89.95122528076172
} | 1 | Li17(CoO4)3 | electrolyte_relevant | true | 34 | 0.3449 | 0.015448 | -1.922211 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-1173106 | [
"Cu",
"Te",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 27 | 3 | [
[
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0.7587190270423889,
0.9975489974021912
],
[
0.9429429769515991,
0.5085920095443726,
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],
[
0.5564529895782471,
0.2565610110759735,
0.4917359948158264
],
[
0.05499500036239624,
0.9955009818077087,
0.759585976600647
]... | {
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"c": 9.86607837677002,
"alpha": 101.02740478515625,
"beta": 90.18414306640625,
"gamma": 90.14494323730469
} | 1 | Tb8Cu3Te16 | hard_negative | false | null | 0.0461 | 0.023795 | -1.251443 | false | null | null |
mp-1173146 | [
"O",
"Sn",
"Ta"
] | [
73,
73,
73,
73,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 17 | 3 | [
[
0.061260998249053955,
0.358801007270813,
0.6491760015487671
],
[
0.4239870011806488,
0.141198992729187,
0.34724101424217224
],
[
0.5584830045700073,
0.8594819903373718,
0.6559230089187622
],
[
0.9182230234146118,
0.6456819772720337,
0.3475379943847656
... | {
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"c": 9.201958656311035,
"alpha": 97.46858978271484,
"beta": 104.4588394165039,
"gamma": 90.12171173095703
} | 1 | Ta4SnO12 | general_inorganic | false | null | 2.8111 | 0.113261 | -3.014641 | false | [
"oxide"
] | null |
mp-1173176 | [
"O",
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] | [
52,
52,
52,
52,
52,
52,
33,
33,
33,
33,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 42 | 3 | [
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],
[
0.4563310146331787,
0.3907189965248108,
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],
[
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],
[
0.5031319856643677,
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0.6923990249633789
],
... | {
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"c": 39.850955963134766,
"alpha": 89.62151336669922,
"beta": 88.46908569335938,
"gamma": 87.58768463134766
} | 1 | Te(AsO2)2 | hard_negative | false | null | 0 | 1.228607 | -0.25344 | true | [
"oxide",
"metallic"
] | null |
mp-1173206 | [
"F",
"Cr",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
24,
24,
24,
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24,
9,
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9,
9,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 54 | 3 | [
[
0.010726000182330608,
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0.2913149893283844
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[
0.7665429711341858,
0.8340370059013367,
0.6958709955215454
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[
0.6738179922103882,
0.48669499158859253,
0.5221610069274902
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[
0.762112021446228,
0.3022080063819885,
0.17132699489593506
... | {
"a": 8.72721004486084,
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"c": 10.211343765258789,
"alpha": 83.540283203125,
"beta": 71.48603820800781,
"gamma": 71.70669555664062
} | 1 | Sr5Cr3F19 | general_inorganic | false | null | 3.1836 | 0.05326 | -3.647859 | false | [
"halide"
] | null |
mp-1173207 | [
"F",
"Fe",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
26,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 54 | 3 | [
[
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0.8223659992218018
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[
0.2816320061683655,
0.7245669960975647,
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[
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0.5062779784202576,
0.5243539810180664
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[
0.26087701320648193,
0.1822900027036667,
0.3253970146179199
... | {
"a": 7.414893627166748,
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"c": 10.956621170043945,
"alpha": 84.64336395263672,
"beta": 108.0161361694336,
"gamma": 107.69273376464844
} | 1 | Sr5Fe3F19 | general_inorganic | false | null | 3.6135 | 0.021035 | -3.512167 | false | [
"halide"
] | null |
mp-1173213 | [
"O",
"Sr",
"Nb"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
41,
41,
41,
41,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
[
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[
0.39528200030326843,
0.3494330048561096,
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[
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],
[
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... | {
"a": 5.876555919647217,
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"c": 14.677846908569336,
"alpha": 89.61161804199219,
"beta": 89.32791900634766,
"gamma": 60.70668411254883
} | 1 | Sr4Nb2O9 | general_inorganic | false | null | 1.5023 | 0.076144 | -3.210531 | false | [
"oxide"
] | null |
mp-1173227 | [
"O",
"Sr",
"Nd"
] | [
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38,
38,
38,
38,
38,
60,
60,
60,
60,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 3 | [
[
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[
0.656902015209198,
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[
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[
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... | {
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"c": 10.05594253540039,
"alpha": 96.8602066040039,
"beta": 99.70118713378906,
"gamma": 107.9284439086914
} | 1 | Sr3Nd4O9 | general_inorganic | false | null | 2.9236 | 0.217894 | -3.298932 | false | [
"oxide"
] | null |
mp-1173228 | [
"O",
"Sr",
"La"
] | [
38,
38,
38,
38,
38,
38,
57,
57,
57,
57,
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8,
8,
8,
8,
8,
8,
8,
8,
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8,
8,
8,
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8
] | 32 | 3 | [
[
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[
0.3823710083961487,
0.1773959994316101,
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[
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0.7217040061950684
],
[
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0.45595800876617... | {
"a": 7.364373207092285,
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"c": 10.389603614807129,
"alpha": 76.92198181152344,
"beta": 71.44589233398438,
"gamma": 74.5846939086914
} | 1 | Sr3La4O9 | general_inorganic | false | null | 2.4729 | 0.191749 | -3.384065 | false | [
"oxide"
] | null |
mp-1173258 | [
"O",
"Sr",
"Rh"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 56 | 3 | [
[
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[
0.49727699160575867,
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[
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],
[
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0.5052739977836609,
0.07335200160741806... | {
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"alpha": 89.84695434570312,
"beta": 89.81048583984375,
"gamma": 89.97903442382812
} | 1 | Sr2RhO4 | hard_negative | false | null | 0 | 0.004026 | -2.361484 | true | [
"oxide",
"metallic"
] | null |
mp-1173344 | [
"N",
"O",
"Rb"
] | [
37,
37,
37,
37,
7,
7,
8,
8,
8,
8,
8,
8,
8
] | 13 | 3 | [
[
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0.1834779977798462,
0.10525000095367432
],
[
0.11981300264596939,
0.7371289730072021,
0.3790700137615204
],
[
0.8264150023460388,
0.22303299605846405,
0.5735039710998535
],
[
0.7867529988288879,
0.6701020002365112,
0.9149879813194275... | {
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"alpha": 85.00144958496094,
"beta": 85.80564880371094,
"gamma": 67.80402374267578
} | 1 | Rb4N2O7 | general_inorganic | false | null | 0.2325 | 0.620356 | -0.734294 | false | [
"oxide"
] | null |
mp-1173357 | [
"F",
"Al",
"Sm"
] | [
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62,
62,
62,
62,
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13,
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9,
9,
9,
9,
9,
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9,
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9,
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9,
9
] | 56 | 3 | [
[
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],
[
0.24822500348091125,
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[
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],
[
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... | {
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"alpha": 70.65771484375,
"beta": 85.21395874023438,
"gamma": 76.24455261230469
} | 1 | SmAlF5 | general_inorganic | false | null | 0.5586 | 0.205602 | -3.820392 | false | [
"halide"
] | null |
mp-1173441 | [
"Se",
"Br",
"Re"
] | [
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75,
75,
75,
75,
75,
75,
75,
75,
75,
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34,
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34,
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35,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40 | 3 | [
[
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[
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[
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[
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0.6730679869651794,
0.5016689896583557... | {
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"c": 13.134055137634277,
"alpha": 84.224609375,
"beta": 83.30097961425781,
"gamma": 82.79544067382812
} | 1 | Re3Se2Br5 | general_inorganic | false | null | 1.727 | 0 | -0.826518 | false | [
"halide"
] | null |
mp-1173445 | [
"O",
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"Bi"
] | [
75,
75,
75,
75,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 17 | 3 | [
[
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],
[
0.8915150165557861,
0.034658998250961304,
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],
[
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0.17366400361061096
],
[
0.5147449970245361,
0.9716789722442627,
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... | {
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"c": 12.44753646850586,
"alpha": 89.83965301513672,
"beta": 91.50553131103516,
"gamma": 110.3334732055664
} | 1 | Re4BiO12 | hard_negative | false | null | 0 | 0.623016 | -1.389999 | true | [
"oxide",
"metallic"
] | null |
mp-1173448 | [
"Cl",
"Se",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
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34,
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17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 40 | 3 | [
[
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],
[
0.08604899793863297,
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],
[
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],
[
0.3177100121974945,
0.5210000276565552,
0.5714280009... | {
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"alpha": 84.46159362792969,
"beta": 84.50367736816406,
"gamma": 82.38835906982422
} | 1 | Re3Se2Cl5 | general_inorganic | false | null | 0.9387 | 0.007344 | -0.689276 | false | [
"halide"
] | null |
mp-1173458 | [
"N",
"O",
"Rb"
] | [
37,
37,
37,
37,
37,
7,
8,
8,
8,
8,
8
] | 11 | 3 | [
[
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0.8480920195579529,
0.014767000451683998
],
[
0.40778300166130066,
0.5185539722442627,
0.7667530179023743
],
[
0.22953499853610992,
0.004643999971449375,
0.5984100103378296
],
[
0.7991639971733093,
0.3362930119037628,
0.1765519976615... | {
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"c": 18.31256675720215,
"alpha": 88.705810546875,
"beta": 87.05042266845703,
"gamma": 66.29639434814453
} | 1 | Rb5NO5 | hard_negative | false | null | 0 | 0.162943 | -1.1011 | true | [
"oxide",
"metallic"
] | null |
mp-1173540 | [
"Cu",
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"Sm"
] | [
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62,
62,
62,
62,
62,
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62,
62,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 82 | 3 | [
[
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],
[
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],
[
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],
[
0.442119300365448,
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],... | {
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"c": 37.34607696533203,
"alpha": 90.0980453491211,
"beta": 90.1093978881836,
"gamma": 108.73006439208984
} | 1 | Sm31(CuSe16)3 | general_inorganic | false | null | 0.7063 | 0.046373 | -2.041381 | false | null | null |
mp-1173568 | [
"S",
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"Sm"
] | [
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62,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 68 | 3 | [
[
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],
[
0.4234611690044403,
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],
[
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],
[
0.4672759175300598,
0.5902609825134277,
0.07581458240747... | {
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"c": 30.16611099243164,
"alpha": 94.21580505371094,
"beta": 95.07401275634766,
"gamma": 108.87374877929688
} | 1 | Sm6MnS10 | hard_negative | false | null | 0 | 0.037669 | -2.137067 | true | [
"sulfide",
"metallic"
] | null |
mp-1173572 | [
"O",
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] | [
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38,
38,
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38,
38,
38,
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38,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 53 | 3 | [
[
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],
[
0.2966800034046173,
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],
[
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],
[
0.5291690230369568,
0.060478001832962036,
0.23961600661277... | {
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"c": 9.755491256713867,
"alpha": 79.79225158691406,
"beta": 79.38948059082031,
"gamma": 78.48173522949219
} | 1 | Sr16Mn8O29 | general_inorganic | false | null | 0.2808 | 0.210471 | -2.530665 | false | [
"oxide"
] | null |
mp-1173577 | [
"O",
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"V"
] | [
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23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 3 | [
[
0.9824720025062561,
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],
[
0.9582939743995667,
0.8062049746513367,
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],
[
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],
[
0.5832769870758057,
0.27769801020622253,
0.08981800079345703... | {
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"alpha": 91.76329803466797,
"beta": 93.5621109008789,
"gamma": 98.58124542236328
} | 1 | NaV6O15 | general_inorganic | false | null | 0.7716 | 0.071442 | -2.277645 | false | [
"oxide"
] | null |
mp-1173585 | [
"N",
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"Na"
] | [
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11,
11,
11,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
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],
[
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],
[
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0.2514899969100952
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[
0.24793699383735657,
0.4912860095500946,
0.744346022605896... | {
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"c": 8.932245254516602,
"alpha": 102.85798645019531,
"beta": 90.6999740600586,
"gamma": 112.63849639892578
} | 1 | NaNO3 | general_inorganic | false | null | 2.7742 | 0.01294 | -1.350257 | false | [
"oxide"
] | null |
mp-1173595 | [
"O",
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38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 49 | 3 | [
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0.4269239902496338,
0.06958100199699402
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[
0.43240800499916077,
0.7158709764480591,
0.23832300305366516
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[
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0.7898740172386169,
0.10034900158643723
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[
0.7778000235557556,
0.08756899833679199,
0.16467499732971... | {
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"alpha": 86.9123306274414,
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"gamma": 61.35956954956055
} | 1 | Sr14Nb6O29 | general_inorganic | false | null | 3.0694 | 0.056889 | -3.212557 | false | [
"oxide"
] | null |
mp-1173610 | [
"O",
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8,
8,
8,
8,
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8,
8,
8,
8,
8,... | 99 | 3 | [
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0.6932119727134705,
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],
[
0.5394290089607239,
0.21031300723552704,
0.17656700313091278... | {
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"alpha": 75.89041137695312,
"beta": 75.6473159790039,
"gamma": 73.09703826904297
} | 1 | Nd19Ti20O60 | hard_negative | false | null | 0 | 0.032218 | -3.589673 | true | [
"oxide",
"metallic"
] | null |
mp-1173620 | [
"O",
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62,
62,
62,
62,
62,
62,
62,
62,
62,
27,
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27,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
[
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0.635155975818634
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[
0.8385000228881836,
0.20096400380134583,
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[
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0.8045139908790588
],
[
0.6525300145149231,
0.538910984992981,
0.9723610281944275
]... | {
"a": 6.308782577514648,
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"alpha": 87.36683654785156,
"beta": 83.97777557373047,
"gamma": 65.48082733154297
} | 1 | Sm2CoO3 | general_inorganic | false | null | 0.125 | 0.696616 | -2.521677 | false | [
"oxide"
] | null |
mp-1173621 | [
"O",
"Mn",
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] | [
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60,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 99 | 3 | [
[
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[
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0.419981986284256,
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[
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0.4915449917316437,
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],
[
0.2289229929447174,
0.021796999499201775,
0.276888996362686... | {
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"alpha": 73.79979705810547,
"beta": 76.08641815185547,
"gamma": 74.15521240234375
} | 1 | Nd20Mn20O59 | hard_negative | false | null | 0.0203 | 0.01588 | -2.951303 | false | [
"oxide"
] | null |
mp-1173634 | [
"O",
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 37 | 3 | [
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[
0.15929199755191803,
0.1785530000925064,
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[
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[
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0.7658990025520325,
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... | {
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"alpha": 86.7723388671875,
"beta": 86.5036849975586,
"gamma": 89.27491760253906
} | 1 | Pr10Ni5O22 | general_inorganic | false | null | 0.4491 | 0.433951 | -2.444659 | false | [
"oxide"
] | null |
mp-1173645 | [
"O",
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59,
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59,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
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8
] | 29 | 3 | [
[
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[
0.4945800006389618,
0.9273020029067993,
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[
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0.864022970199585
],
[
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0.5098950266838074,
0.35812801122665405... | {
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"alpha": 91.60411071777344,
"beta": 92.33573150634766,
"gamma": 90.89444732666016
} | 1 | Pr8Ni4O17 | hard_negative | false | null | 0 | 0.129215 | -2.797615 | true | [
"oxide",
"metallic"
] | null |
mp-1173646 | [
"O",
"Nd",
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] | [
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60,
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8,
8,
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8,
8,
8,
8,
8,
... | 114 | 3 | [
[
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[
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[
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],
[
0.34009501338005066,
0.6518509984016418,
0.174570992588996... | {
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"alpha": 89.94275665283203,
"beta": 89.92091369628906,
"gamma": 89.97412109375
} | 1 | Nd8Re11O38 | hard_negative | false | null | 0 | 0.05147 | -2.624162 | true | [
"oxide",
"metallic"
] | null |
mp-1173684 | [
"O",
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11,
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16,
16,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 21 | 3 | [
[
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0.9388779997825623,
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],
[
0.5029119849205017,
0.08221500366926193,
0.8773559927940369
],
[
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0.3598940074443817,
0.8009060025215149
],
[
0.8752830028533936,
0.32023701071739197,
0.23414500057697296... | {
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"alpha": 85.36708068847656,
"beta": 83.0955810546875,
"gamma": 63.99947738647461
} | 1 | Na2S2O3 | hard_negative | false | null | 0 | 1.085786 | -0.77968 | true | [
"oxide",
"sulfide",
"metallic"
] | null |
mp-1173689 | [
"O",
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"Pt"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
78,
8,
8,
8,
8,
8,
8
] | 15 | 3 | [
[
0.9253320097923279,
0.32565799355506897,
0.21855799853801727
],
[
0.9291390180587769,
0.22533099353313446,
0.6675029993057251
],
[
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0.9199360013008118,
0.7115259766578674
],
[
0.4563460052013397,
0.2888079881668091,
0.9204300045967102
... | {
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"alpha": 90.06835174560547,
"beta": 90.59205627441406,
"gamma": 90.00694274902344
} | 1 | Na8PtO6 | hard_negative | false | null | 0 | 0.12985 | -1.324619 | true | [
"oxide",
"metallic"
] | null |
mp-1173743 | [
"O",
"Na",
"U"
] | [
11,
11,
92,
8,
8,
8
] | 6 | 3 | [
[
0.5733429789543152,
0.630994975566864,
0.36702099442481995
],
[
0.3020769953727722,
0.3834249973297119,
0.6571369767189026
],
[
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],
[
0.8282309770584106,
0.6574320197105408,
0.7670660018920898
... | {
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"alpha": 114.65478515625,
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"gamma": 89.00012969970703
} | 1 | Na2UO3 | hard_negative | false | null | 0 | 0.238424 | -2.520093 | true | [
"oxide",
"metallic"
] | null |
mp-1173826 | [
"O",
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11,
11,
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33,
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33,
33,
... | 147 | 3 | [
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],
[
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],
[
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],
[
0.4592215418815613,
0.7713608741760254,
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... | {
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"alpha": 89.65815734863281,
"beta": 89.78363800048828,
"gamma": 60.15963363647461
} | 1 | Na7As11O31 | general_inorganic | false | null | 2.1627 | 0 | -1.819514 | false | [
"oxide"
] | null |
mp-1173830 | [
"Na",
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] | [
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11,
11,
11,
11,
11,
11,
11,
11,
11,
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31,
31,
31,
31,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 40 | 3 | [
[
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],
[
0.030652999877929688,
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],
[
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],
[
0.766120970249176,
0.9580429792404175,
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... | {
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"alpha": 95.85539245605469,
"beta": 94.11996459960938,
"gamma": 119.60527038574219
} | 1 | Na6GaAs3 | general_inorganic | false | null | 0.3477 | 0 | -0.399281 | false | null | null |
mp-1173850 | [
"Na",
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] | [
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11,
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31,
31,
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31,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 3 | [
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],
[
0.15779800713062286,
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],
[
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0.7005119919776917
],
[
0.12993599474430084,
0.6220059990882874,
0.4698210060596466... | {
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"alpha": 95.82625579833984,
"beta": 94.00096130371094,
"gamma": 119.65321350097656
} | 1 | Na6GaP3 | general_inorganic | false | null | 0.8759 | 0 | -0.351588 | false | null | null |
mp-1173856 | [
"O",
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"Mo"
] | [
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11,
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42,
42,
42,
42,
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42,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 73 | 3 | [
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],
[
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],
[
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],
[
0.3956350088119507,
0.1600790023803711,
0.100197002291679... | {
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"alpha": 102.10597229003906,
"beta": 101.93758392333984,
"gamma": 108.96614837646484
} | 1 | Na3(Mo9O26)2 | general_inorganic | false | null | 0.7524 | 0.697378 | -1.283049 | false | [
"oxide"
] | null |
mp-1173866 | [
"O",
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] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 54 | 3 | [
[
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],
[
0.2766459882259369,
0.903016984462738,
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],
[
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],
[
0.24582800269126892,
0.6620290279388428,
0.986706018447876
]... | {
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"alpha": 89.68102264404297,
"beta": 86.92847442626953,
"gamma": 89.21865844726562
} | 1 | Na2S2O5 | hard_negative | false | null | 0 | 0.617871 | -1.36456 | true | [
"oxide",
"sulfide",
"metallic"
] | null |
mp-1173870 | [
"N",
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] | [
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11,
11,
11,
11,
11,
11,
11,
11,
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7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 34 | 3 | [
[
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],
[
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],
[
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],
[
0.12896199524402618,
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... | {
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"alpha": 85.2530517578125,
"beta": 85.03880310058594,
"gamma": 77.65060424804688
} | 1 | Na11N7O16 | hard_negative | false | null | 0 | 0.585878 | -0.683819 | true | [
"oxide",
"metallic"
] | null |
mp-1174212 | [
"Li",
"O",
"Co"
] | [
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3,
3,
3,
3,
3,
3,
3,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 3 | [
[
0.8549540042877197,
0.20864999294281006,
0.7195410132408142
],
[
0.7097160220146179,
0.9269430041313171,
0.42882901430130005
],
[
0.2883870005607605,
0.06829799711704254,
0.5791829824447632
],
[
0.1430799961090088,
0.7867370247840881,
0.28537699580192566... | {
"a": 5.056334018707275,
"b": 5.880740165710449,
"c": 8.706268310546875,
"alpha": 91.04756164550781,
"beta": 95.08615112304688,
"gamma": 107.2464599609375
} | 1 | Li4Co3O7 | electrolyte_relevant | true | 8 | 0.512 | 0.065893 | -1.69322 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-1175376 | [
"Li",
"O",
"Co"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 3 | [
[
0.5028240084648132,
0.7567510008811951,
0.7529360055923462
],
[
0.993511974811554,
0.36834898591041565,
0.11737599968910217
],
[
0.5023620128631592,
0.0006719999946653843,
0.505158007144928
],
[
0.010737000033259392,
0.8804240226745605,
0.630828022956848... | {
"a": 5.003312110900879,
"b": 7.671768665313721,
"c": 7.740546703338623,
"alpha": 97.65308380126953,
"beta": 101.64749908447266,
"gamma": 103.05465698242188
} | 1 | Li9Co7O16 | electrolyte_relevant | true | 9 | 1.1528 | 0.039237 | -1.718194 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-1176383 | [
"O",
"Na",
"V"
] | [
11,
11,
11,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 85 | 3 | [
[
0.00043200000072829425,
0.6284499764442444,
0.9904080033302307
],
[
0.12884800136089325,
0.5469539761543274,
0.5132709741592407
],
[
0.5037429928779602,
0.37202298641204834,
0.010885999538004398
],
[
0.2083899974822998,
0.14014099538326263,
0.82587701082... | {
"a": 7.3598527908325195,
"b": 10.39204216003418,
"c": 14.605883598327637,
"alpha": 102.09809875488281,
"beta": 97.24339294433594,
"gamma": 89.97639465332031
} | 1 | Na3V24O58 | general_inorganic | false | null | 0.8668 | 0.033096 | -2.335522 | false | [
"oxide"
] | null |
mp-1176386 | [
"O",
"Na",
"Ni"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 72 | 3 | [
[
0.17816799879074097,
0.1379999965429306,
0.1368429958820343
],
[
0.33340200781822205,
0.1479640007019043,
0.6379809975624084
],
[
0.644008994102478,
0.20454299449920654,
0.8598300218582153
],
[
0.515861988067627,
0.27053600549697876,
0.38807201385498047
... | {
"a": 6.057519435882568,
"b": 10.054838180541992,
"c": 17.5372314453125,
"alpha": 87.38630676269531,
"beta": 89.91162872314453,
"gamma": 89.780029296875
} | 1 | Na4NiO4 | hard_negative | false | null | 0.0074 | 0.098723 | -1.272444 | false | [
"oxide"
] | null |
mp-1176426 | [
"O",
"F",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0.343080997467041,
0.8689000010490417,
0.6280570030212402
],
[
0.6581889986991882,
0.6247050166130066,
0.8736169934272766
],
[
0.14932100474834442,
0.8673880100250244,
0.1097249984741211
],
[
0.1515360027551651,
0.3885590136051178,
0.6364030241966248
]... | {
"a": 5.736070156097412,
"b": 6.916410446166992,
"c": 6.9515910148620605,
"alpha": 95.63297271728516,
"beta": 92.0584716796875,
"gamma": 92.7945785522461
} | 1 | MnOF | hard_negative | false | null | 0.0337 | 0.274667 | -2.12008 | false | [
"oxide",
"halide"
] | null |
mp-1176450 | [
"O",
"F",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 36 | 3 | [
[
0.09909600019454956,
0.013678999617695808,
0.0021619999315589666
],
[
0.5545759797096252,
0.049424998462200165,
0.16521599888801575
],
[
0.9283900260925293,
0.011115999892354012,
0.3245840072631836
],
[
0.38975200057029724,
0.10708300024271011,
0.4914839... | {
"a": 5.301056861877441,
"b": 5.360435962677002,
"c": 14.863523483276367,
"alpha": 93.38253784179688,
"beta": 92.50213623046875,
"gamma": 93.74787902832031
} | 1 | Mn6O5F7 | general_inorganic | false | null | 0.3573 | 0.099209 | -2.390908 | false | [
"oxide",
"halide"
] | null |
mp-1176457 | [
"O",
"F",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 3 | [
[
0.3395780026912689,
0.3478350043296814,
0.15657299757003784
],
[
0.6605749726295471,
0.6706920266151428,
0.3485659956932068
],
[
0.338452011346817,
0.3547529876232147,
0.6750180125236511
],
[
0.637952983379364,
0.6651419997215271,
0.8280820250511169
],... | {
"a": 5.85832405090332,
"b": 5.891932964324951,
"c": 7.574912071228027,
"alpha": 73.75590515136719,
"beta": 73.47966003417969,
"gamma": 71.89549255371094
} | 1 | Mn3OF5 | hard_negative | false | null | 0 | 0.047377 | -2.72885 | true | [
"oxide",
"halide",
"metallic"
] | null |
mp-1176549 | [
"Li",
"O",
"V"
] | [
3,
23,
23,
23,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.7125620245933533,
0.713018000125885,
0.84961998462677
],
[
0.20090650022029877,
0.18647000193595886,
0.40299299359321594
],
[
0.004385000094771385,
0.9956719875335693,
0.0025774999521672726
],
[
0.49702900648117065,
0.5157589912414551,
0.49369150400161... | {
"a": 4.971705436706543,
"b": 5.092400074005127,
"c": 5.4996795654296875,
"alpha": 62.00246810913086,
"beta": 63.86417007446289,
"gamma": 60.981204986572266
} | 1 | LiV3O6 | electrolyte_relevant | true | 1 | 1.1511 | 0.03759 | -2.483645 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-1176651 | [
"Li",
"O",
"Mn"
] | [
3,
3,
3,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 57 | 3 | [
[
0.246970996260643,
0.25237399339675903,
0.0861700028181076
],
[
0.24734799563884735,
0.24997399747371674,
0.749642014503479
],
[
0.5911239981651306,
0.9134789705276489,
0.41111499071121216
],
[
0.011842000298202038,
0.012467999942600727,
0.33311501145362... | {
"a": 6.612928867340088,
"b": 6.615873336791992,
"c": 15.395560264587402,
"alpha": 82.71883392333984,
"beta": 82.88140869140625,
"gamma": 82.65528869628906
} | 1 | LiMn6O12 | electrolyte_relevant | true | 3 | 0.3753 | 0.045453 | -1.869355 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-1176824 | [
"Li",
"F",
"V"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
23,
23,
23,
23,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
... | 65 | 3 | [
[
0.2970089912414551,
0.31554898619651794,
0.1160459965467453
],
[
0.6769030094146729,
0.7040159702301025,
0.3909269869327545
],
[
0.8052279949188232,
0.321043998003006,
0.6344659924507141
],
[
0.6198509931564331,
0.8898590207099915,
0.25068199634552
],
... | {
"a": 9.91585636138916,
"b": 10.072046279907227,
"c": 11.276575088500977,
"alpha": 116.12580108642578,
"beta": 115.97101593017578,
"gamma": 90.45375061035156
} | 1 | Li9V8F48 | electrolyte_relevant | true | 9 | 0.4379 | 0.048904 | -2.946393 | false | [
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-1176883 | [
"Li",
"O",
"Fe"
] | [
3,
3,
3,
3,
3,
3,
3,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 3 | [
[
0.8233199715614319,
0.16796599328517914,
0.7849400043487549
],
[
0.6760870218276978,
0.3456929922103882,
0.09750500321388245
],
[
0.0010740000288933516,
0.0055149998515844345,
0.9989290237426758
],
[
0.005394000094383955,
0.013981999829411507,
0.52266597... | {
"a": 5.755191802978516,
"b": 5.931288719177246,
"c": 9.434377670288086,
"alpha": 92.70974731445312,
"beta": 90.39410400390625,
"gamma": 118.8025894165039
} | 1 | Li7Fe5O16 | hard_negative | true | 7 | 0 | 0.148818 | -1.496824 | true | [
"li",
"oxide",
"metallic"
] | null |
mp-1177024 | [
"Li",
"O",
"Co"
] | [
3,
3,
3,
3,
3,
3,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 21 | 3 | [
[
0.5426419973373413,
0.7096760272979736,
0.724416971206665
],
[
0.5330280065536499,
0.5748500227928162,
0.36656200885772705
],
[
0.5372740030288696,
0.13390100002288818,
0.5498989820480347
],
[
0.4589979946613312,
0.6631579995155334,
0.052639998495578766
... | {
"a": 5.455647945404053,
"b": 6.268270015716553,
"c": 8.245382308959961,
"alpha": 79.75920104980469,
"beta": 77.41908264160156,
"gamma": 67.36978912353516
} | 1 | Li6(CoO2)5 | electrolyte_relevant | true | 6 | 0.1254 | 0.128994 | -1.621172 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-1177252 | [
"Li",
"O",
"Ti"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 72 | 3 | [
[
0.09981200098991394,
0.13362599909305573,
0.360368013381958
],
[
0.10469599813222885,
0.6354190111160278,
0.1359509974718094
],
[
0.12433099746704102,
0.35441499948501587,
0.13190999627113342
],
[
0.12450800091028214,
0.8597130179405212,
0.35332098603248... | {
"a": 9.267762184143066,
"b": 9.42444133758545,
"c": 9.42683219909668,
"alpha": 89.62135314941406,
"beta": 89.41120910644531,
"gamma": 89.51101684570312
} | 1 | Li4TiO4 | electrolyte_relevant | true | 32 | 3.3205 | 0.078021 | -2.629524 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-1177476 | [
"Li",
"O",
"V"
] | [
3,
3,
3,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.503699004650116,
0.07068700343370438,
0.21198800206184387
],
[
0.00406700000166893,
0.5721489787101746,
0.21497400104999542
],
[
0.49713099002838135,
0.07049500197172165,
0.7120130062103271
],
[
0.0049600000493228436,
0.010764000006020069,
0.9963979721... | {
"a": 5.038595199584961,
"b": 5.360997676849365,
"c": 7.404468059539795,
"alpha": 95.5383529663086,
"beta": 90.46963500976562,
"gamma": 90.56920623779297
} | 1 | Li3V5O12 | electrolyte_relevant | true | 3 | 0.8186 | 0.094241 | -2.420337 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
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