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-1120742 | [
"N",
"S"
] | [
16,
16,
16,
16,
16,
16,
7,
7,
7,
7
] | 10 | 2 | [
[
0.061041999608278275,
0.27269700169563293,
0.45796599984169006
],
[
0.5610420107841492,
0.22730299830436707,
0.5420339703559875
],
[
0.5610420107841492,
0.7726969718933105,
0.5420339703559875
],
[
0.061041999608278275,
0.7273030281066895,
0.4579659998416... | {
"a": 4.297634124755859,
"b": 8.736303329467773,
"c": 24.419803619384766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | S3N2 | general_inorganic | false | null | 1.9798 | 0.444974 | 0.444974 | false | [
"sulfide"
] | null |
mp-1147708 | [
"P",
"S"
] | [
15,
15,
15,
15,
16,
16,
16,
16,
16,
16
] | 10 | 2 | [
[
0.66741943359375,
0.8529105186462402,
0.4758109748363495
],
[
0.1674194633960724,
0.6470894813537598,
0.5241890549659729
],
[
0.1674194633960724,
0.35291051864624023,
0.5241890549659729
],
[
0.66741943359375,
0.14708949625492096,
0.4758109748363495
],
... | {
"a": 4.615610122680664,
"b": 10.624993324279785,
"c": 25.638349533081055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | P2S3 | general_inorganic | false | null | 2.4934 | 0.056875 | -0.152542 | false | [
"sulfide"
] | null |
mp-1198336 | [
"Al",
"Co"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 102 | 2 | [
[
0.5,
0.9939950108528137,
0.31681400537490845
],
[
0,
0.006004999857395887,
0.8168140053749084
],
[
0.5,
0.8989949822425842,
0.4784510135650635
],
[
0,
0.10100500285625458,
0.9784510135650635
],
[
0.5,
0.09448999911546707,
0.12508200109004... | {
"a": 8.17928409576416,
"b": 12.372002601623535,
"c": 14.30622386932373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | Al13Co4 | hard_negative | false | null | 0 | 0.012248 | -0.352242 | true | [
"metallic"
] | null |
mp-1217632 | [
"Pb",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
82,
82,
82,
82,
82,
82
] | 22 | 2 | [
[
0.5,
0.31047001481056213,
0.4253450036048889
],
[
0.5,
0.8281430006027222,
0.09739299863576889
],
[
0,
0.17185699939727783,
0.5973929762840271
],
[
0,
0.6895300149917603,
0.9253450036048889
],
[
0.7349740266799927,
0.48424699902534485,
0.... | {
"a": 6.1620259284973145,
"b": 9.147494316101074,
"c": 9.641425132751465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | U8Pb3 | hard_negative | false | null | 0 | 0.340883 | 0.340883 | true | [
"metallic"
] | null |
mp-1430706 | [
"N",
"W"
] | [
74,
74,
7,
7
] | 4 | 2 | [
[
0.61558997631073,
0.8254709839820862,
0.5
],
[
0.11558999866247177,
0.17452900111675262,
0
],
[
0.6477280259132385,
0.6662920117378235,
0
],
[
0.14772799611091614,
0.3337079882621765,
0.5
]
] | {
"a": 2.867449998855591,
"b": 3.4595909118652344,
"c": 4.163579940795898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | WN | hard_negative | false | null | 0 | 0.359017 | -0.105404 | true | [
"metallic"
] | null |
mp-22693 | [
"Te",
"W"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
74,
74,
74,
74
] | 12 | 2 | [
[
0.5,
0.7957999110221863,
0.9102402329444885
],
[
0,
0.20420010387897491,
0.4102402627468109
],
[
0.5,
0.6972696185112,
0.36924758553504944
],
[
0,
0.30273041129112244,
0.8692476153373718
],
[
0,
0.8577402234077454,
0.6458926796913147
],... | {
"a": 3.518599510192871,
"b": 6.3023362159729,
"c": 15.005776405334473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | Te2W | hard_negative | false | null | 0 | 0 | -0.116551 | true | [
"metallic"
] | null |
mp-545552 | [
"O",
"Sn"
] | [
50,
50,
8,
8
] | 4 | 2 | [
[
0,
0.5131440162658691,
0.23190900683403015
],
[
0.5,
0.013144000433385372,
0.7680910229682922
],
[
0,
0.736856997013092,
0.8912500143051147
],
[
0.5,
0.23685699701309204,
0.10875000059604645
]
] | {
"a": 3.3550050258636475,
"b": 4.221970081329346,
"c": 5.6741042137146,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | SnO | general_inorganic | false | null | 1.3433 | 0.071436 | -1.558266 | false | [
"oxide"
] | null |
mp-553945 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | [
[
0.23574000597000122,
0.5,
0.29624900221824646
],
[
0.756301999092102,
0.804069995880127,
0.8580129742622375
],
[
0.20976799726486206,
0.20997600257396698,
0.6931939721107483
],
[
0.19561399519443512,
0.11087500303983688,
0.03682199865579605
],
[
... | {
"a": 5.151373863220215,
"b": 14.040054321289062,
"c": 25.843984603881836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | SiO2 | general_inorganic | false | null | 5.6921 | 0.017066 | -3.255765 | false | [
"oxide",
"silicate"
] | null |
mp-567269 | [
"Te",
"I"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 40 | 2 | [
[
0.27655115723609924,
0.3947172462940216,
0
],
[
0.7349210381507874,
0.16312502324581146,
0.358550488948822
],
[
0.26507896184921265,
0.6631250381469727,
0.858550488948822
],
[
0.26021331548690796,
0.9319108724594116,
0
],
[
0.7349210381507874,
... | {
"a": 7.176645278930664,
"b": 14.862173080444336,
"c": 17.087499618530273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | TeI4 | general_inorganic | false | null | 1.8804 | 0.002079 | -0.423063 | false | [
"halide"
] | null |
mp-684653 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
34,
34
] | 6 | 2 | [
[
0.12519800662994385,
0.5,
0.5592820048332214
],
[
0.5090240240097046,
0,
0.996163010597229
],
[
0.00902399979531765,
0.5,
0.003837000112980604
],
[
0.6251980066299438,
0,
0.44071799516677856
],
[
0.9897779822349548,
0,
0.7563430070877075
... | {
"a": 4.0718159675598145,
"b": 4.137599945068359,
"c": 6.013966083526611,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | Cu2Se | hard_negative | false | null | 0 | 0.131696 | -0.026545 | true | [
"metallic"
] | null |
mp-754071 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.5,
0.667576014995575,
0.8987039923667908
],
[
0.5,
0.14300300180912018,
0.6147689819335938
],
[
0,
0.643002986907959,
0.38523098826408386
],
[
0,
0.16757600009441376,
0.10129600018262863
],
[
0,
0.920648992061615,
0.8604490160942078
]... | {
"a": 3.5738720893859863,
"b": 5.770358085632324,
"c": 7.4244890213012695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | Pb2O3 | general_inorganic | false | null | 0.1353 | 0.087141 | -1.31564 | false | [
"oxide"
] | null |
mp-999317 | [
"N",
"Os"
] | [
76,
76,
7,
7
] | 4 | 2 | [
[
0.5,
0.13726499676704407,
0.3948200047016144
],
[
0,
0.8627349734306335,
0.894819974899292
],
[
0.5,
0.6506739854812622,
0.1951799988746643
],
[
0,
0.3493260145187378,
0.6951799988746643
]
] | {
"a": 2.788646936416626,
"b": 3.7322840690612793,
"c": 4.2594990730285645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | OsN | hard_negative | false | null | 0 | 0.23952 | 0.23952 | true | [
"metallic"
] | null |
mp-1394209 | [
"O",
"W"
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.012331999838352203,
0.2284419983625412,
0.36646801233291626
],
[
0.012331999838352203,
0.7715579867362976,
0.6335319876670837
],
[
0.012331999838352203,
0.7284420132637024,
0.13353200256824493
],
[
0.012331999838352203,
0.2715579867362976,
0.8664680123... | {
"a": 3.6904489994049072,
"b": 5.928443908691406,
"c": 10.339299201965332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 32 | W2O5 | general_inorganic | false | null | 0.9706 | 0.249664 | -1.875113 | false | [
"oxide"
] | null |
mp-285 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 128 | 2 | [
[
0.4351930022239685,
0.4370970129966736,
0.9607790112495422
],
[
0.4351930022239685,
0.5629029870033264,
0.03922099992632866
],
[
0.4351930022239685,
0.06290300190448761,
0.46077901124954224
],
[
0.4351930022239685,
0.9370970129966736,
0.5392209887504578
... | {
"a": 3.9292891025543213,
"b": 20.364553451538086,
"c": 22.313175201416016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 32 | Mo17O47 | hard_negative | false | null | 0 | 0.00621 | -1.937682 | true | [
"oxide",
"metallic"
] | null |
mp-1080272 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.9999589920043945,
0.5520769953727722,
0.8750180006027222
],
[
0.49995899200439453,
0.4479230046272278,
0.12498199939727783
],
[
0.49995899200439453,
0.9479230046272278,
0.37501800060272217
],
[
0.9999589920043945,
0.052076999098062515,
0.62498199939727... | {
"a": 8.312397003173828,
"b": 8.499171257019043,
"c": 11.22268295288086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | CeSe2 | general_inorganic | false | null | 1.0008 | 0.532873 | -1.406255 | false | null | null |
mp-1096913 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.9970549941062927,
0.531004011631012,
0.8716710209846497
],
[
0.4970549941062927,
0.46899598836898804,
0.12832899391651154
],
[
0.4970549941062927,
0.968995988368988,
0.37167099118232727
],
[
0.9970549941062927,
0.031004000455141068,
0.6283289790153503
... | {
"a": 5.563878059387207,
"b": 5.655332088470459,
"c": 7.856894016265869,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | CrN2 | general_inorganic | false | null | 0.1268 | 0.350081 | -0.149377 | false | null | null |
mp-1178977 | [
"O",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.18797700107097626,
0.37952500581741333,
0.910381019115448
],
[
0.6879770159721375,
0.6204749941825867,
0.08961900323629379
],
[
0.6879770159721375,
0.8795250058174133,
0.589618980884552
],
[
0.18797700107097626,
0.12047500163316727,
0.4103809893131256
... | {
"a": 5.1445231437683105,
"b": 8.093365669250488,
"c": 9.724331855773926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | TeO3 | general_inorganic | false | null | 0.824 | 0.058836 | -1.282845 | false | [
"oxide"
] | null |
mp-1180345 | [
"N",
"O"
] | [
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.4766870141029358,
0.7954859733581543,
0.40809300541877747
],
[
0.9766870141029358,
0.20451399683952332,
0.5919070243835449
],
[
0.9766870141029358,
0.7045140266418457,
0.9080929756164551
],
[
0.4766870141029358,
0.2954860031604767,
0.09190700203180313
... | {
"a": 4.969151020050049,
"b": 6.126192092895508,
"c": 8.129356384277344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | NO4 | general_inorganic | false | null | 0.3346 | 0.391565 | -0.059302 | false | [
"oxide"
] | null |
mp-1188721 | [
"N",
"I"
] | [
53,
53,
53,
53,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
0.5321360230445862,
0.47825899720191956,
0.5212860107421875
],
[
0.03213600069284439,
0.5217409729957581,
0.4787139892578125
],
[
0.03213600069284439,
0.021740999072790146,
0.021285999566316605
],
[
0.5321360230445862,
0.9782590270042419,
0.9787139892578... | {
"a": 5.977135181427002,
"b": 8.99438762664795,
"c": 9.51266098022461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | IN4 | hard_negative | false | null | 0 | 0 | -0.262308 | true | [
"halide",
"metallic"
] | null |
mp-1190691 | [
"S",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.28070899844169617,
0.639165997505188,
0.8584889769554138
],
[
0.7192909717559814,
0.360834002494812,
0.3584890067577362
],
[
0.7807090282440186,
0.860834002494812,
0.3584890067577362
],
[
0.21929100155830383,
0.139165997505188,
0.8584889769554138
],
... | {
"a": 4.157526016235352,
"b": 8.1719331741333,
"c": 16.4215030670166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | LaS2 | general_inorganic | false | null | 0.6423 | 0.000937 | -2.141208 | false | [
"sulfide"
] | null |
mp-1194880 | [
"I",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 84 | 2 | [
[
0.5795249938964844,
0.3247950077056885,
0.37651801109313965
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[
0.07952500134706497,
0.6752049922943115,
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[
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[
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0.876518011093139... | {
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"c": 30.27008628845215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | W5I16 | general_inorganic | false | null | 0.8665 | 0 | -0.437017 | false | [
"halide"
] | null |
mp-1196526 | [
"Nb",
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... | 68 | 2 | [
[
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[
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[
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]... | {
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"c": 16.071367263793945,
"alpha": 90,
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"gamma": 90
} | 33 | Nb6I11 | hard_negative | false | null | 0 | 0.00274 | -0.707107 | true | [
"halide",
"metallic"
] | null |
mp-1207479 | [
"H",
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 2 | [
[
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[
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[
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... | {
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"b": 8.808585166931152,
"c": 10.711630821228027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | ZnH6 | general_inorganic | false | null | 3.2475 | 0.474222 | 0.474222 | false | null | null |
mp-2254 | [
"O",
"Al"
] | [
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13,
13,
13,
13,
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] | 40 | 2 | [
[
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],
[
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[
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[
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]... | {
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"c": 8.923881530761719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | Al2O3 | general_inorganic | false | null | 4.8274 | 0.020825 | -3.405725 | false | [
"oxide"
] | null |
mp-22889 | [
"Cl",
"Zn"
] | [
30,
30,
30,
30,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
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],
[
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[
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[
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0.07942286133766174,
0.124845847487449... | {
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"c": 7.855712890625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | ZnCl2 | general_inorganic | false | null | 4.04 | 0.000668 | -1.290344 | false | [
"halide"
] | null |
mp-230 | [
"O",
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51,
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8,
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] | 24 | 2 | [
[
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[
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[
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0.022688519209623337,
0.9984740614891... | {
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"b": 5.448243141174316,
"c": 11.818124771118164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | SbO2 | general_inorganic | false | null | 1.8897 | 0.001515 | -1.837492 | false | [
"oxide"
] | null |
mp-2412 | [
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15,
15
] | 24 | 2 | [
[
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[
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[
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0.9555544257164001,
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"b": 6.668672561645508,
"c": 10.493470191955566,
"alpha": 90,
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} | 33 | LiP5 | electrolyte_relevant | true | 4 | 1.3673 | 0.007695 | -0.239052 | false | [
"li",
"electrolyte_candidate"
] | null |
mp-2414 | [
"O",
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] | 48 | 2 | [
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[
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[
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[
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"c": 12.304428100585938,
"alpha": 90,
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} | 33 | SO3 | general_inorganic | false | null | 5.1797 | 0.003601 | -1.577217 | false | [
"oxide",
"sulfide"
] | null |
mp-2447 | [
"P",
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34,
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34,
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34
] | 36 | 2 | [
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[
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],
[
0.9903470873832703,
0.9699941277503967,
0.55912816524505... | {
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"b": 11.487492561340332,
"c": 13.195501327514648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | P4Se5 | general_inorganic | false | null | 1.8351 | 0.009742 | -0.072699 | false | null | null |
mp-28027 | [
"F",
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33,
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33,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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9
] | 16 | 2 | [
[
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[
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[
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0.2558717131614685... | {
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"c": 7.150712490081787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | AsF3 | general_inorganic | false | null | 5.36 | 0 | -2.229369 | false | [
"halide"
] | null |
mp-28460 | [
"O",
"Br"
] | [
35,
35,
35,
35,
35,
35,
35,
35,
8,
8,
8,
8
] | 12 | 2 | [
[
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[
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],
[
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0.8195450305938721,
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... | {
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"b": 6.974270820617676,
"c": 10.268978118896484,
"alpha": 90,
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"gamma": 90
} | 33 | Br2O | general_inorganic | false | null | 1.3935 | 0.044283 | -0.066103 | false | [
"oxide",
"halide"
] | null |
mp-29446 | [
"H",
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] | [
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1... | 112 | 2 | [
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[
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"alpha": 90,
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} | 33 | B3H4 | general_inorganic | false | null | 2.3449 | 0.167773 | 0.071498 | false | null | null |
mp-29611 | [
"H",
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1,
1,
1,
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1... | 104 | 2 | [
[
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[
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[
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],
[
0.5622410178184509,
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0.3895750045776367... | {
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"b": 11.412391662597656,
"c": 15.18370532989502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | B5H8 | general_inorganic | false | null | 5.4958 | 0.032704 | -0.055232 | false | null | null |
mp-402 | [
"P",
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] | [
48,
48,
48,
48,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
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],
[
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],
[
0.24773788452148438,
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],
[
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0.8999284505844116,
0.15291869640350342... | {
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"c": 9.941283226013184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | CdP2 | general_inorganic | false | null | 1.4898 | 0.000841 | -0.180478 | false | null | null |
mp-542610 | [
"O",
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] | [
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] | 60 | 2 | [
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],
[
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],
[
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],
[
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... | {
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"b": 6.8625288009643555,
"c": 24.96622085571289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | Mo4O11 | hard_negative | false | null | 0 | 0.013288 | -1.931798 | true | [
"oxide",
"metallic"
] | null |
mp-542896 | [
"O",
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] | [
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] | 40 | 2 | [
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],
[
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... | {
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"c": 9.595519065856934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | Fe2O3 | general_inorganic | false | null | 1.4927 | 0.115845 | -1.591247 | false | [
"oxide"
] | null |
mp-554089 | [
"O",
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] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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[
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],
[
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... | {
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"alpha": 90,
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"gamma": 90
} | 33 | SiO2 | general_inorganic | false | null | 5.6604 | 0.006758 | -3.266074 | false | [
"oxide",
"silicate"
] | null |
mp-616204 | [
"Cl",
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] | 40 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 33 | Ga3Cl7 | general_inorganic | false | null | 4.1516 | 0 | -1.149888 | false | [
"halide"
] | null |
mp-620058 | [
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... | 84 | 2 | [
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[
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[
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0.5836349725723267
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[
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0.13126300275325775,
0.7415580153465271
... | {
"a": 6.696317195892334,
"b": 11.818230628967285,
"c": 16.38686752319336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | PbN6 | general_inorganic | false | null | 2.5132 | 0.419054 | 0.419054 | false | null | null |
mp-641661 | [
"F",
"Xe"
] | [
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54,
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... | 112 | 2 | [
[
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[
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[
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"alpha": 90,
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"gamma": 90
} | 33 | XeF6 | general_inorganic | false | null | 2.5925 | 0.007341 | -0.786232 | false | [
"halide"
] | null |
mp-651772 | [
"Te",
"U"
] | [
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92,
92,
92,
52,
52,
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52,
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52,
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 24 | 2 | [
[
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[
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[
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0.09184637665748596... | {
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"c": 19.090015411376953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | UTe5 | hard_negative | false | null | 0 | 0.009664 | -0.549778 | true | [
"metallic"
] | null |
mp-715276 | [
"O",
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] | [
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] | 20 | 2 | [
[
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[
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"c": 7.511417388916016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | Fe2O3 | general_inorganic | false | null | 1.5103 | 0.133946 | -1.573145 | false | [
"oxide"
] | null |
mp-729728 | [
"C",
"O"
] | [
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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[
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[
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0.10273662209510803,
0.12648390233516693... | {
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"c": 9.730488777160645,
"alpha": 90,
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"gamma": 90
} | 33 | CO2 | general_inorganic | false | null | 6.4531 | 0.01551 | -1.753214 | false | [
"oxide"
] | null |
mp-759937 | [
"F",
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] | 40 | 2 | [
[
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[
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[
0.29214298725128174,
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0.45107099413871765... | {
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"alpha": 90,
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"gamma": 90
} | 33 | VF4 | general_inorganic | false | null | 1.8855 | 0.054854 | -2.982609 | false | [
"halide"
] | null |
mp-771717 | [
"O",
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8,
8
] | 40 | 2 | [
[
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[
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[
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[
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"b": 8.870670318603516,
"c": 9.567157745361328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | Mn2O3 | hard_negative | false | null | 0 | 0.088203 | -1.925717 | true | [
"oxide",
"metallic"
] | null |
mp-775837 | [
"O",
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] | 40 | 2 | [
[
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[
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[
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[
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"alpha": 90,
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} | 33 | Sc2O3 | general_inorganic | false | null | 4.2135 | 0.08178 | -3.886953 | false | [
"oxide"
] | null |
mp-778667 | [
"O",
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24,
24,
24,
8,
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8,
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8,
8,
8,
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] | 16 | 2 | [
[
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[
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[
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... | {
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"c": 8.66651439666748,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | CrO3 | general_inorganic | false | null | 1.6375 | 0.077172 | -1.480205 | false | [
"oxide"
] | null |
mp-1173794 | [
"O",
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11,
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11,
11,
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11,
8,
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8
] | 42 | 2 | [
[
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[
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[... | {
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"alpha": 90,
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"gamma": 90
} | 35 | Na6O | hard_negative | false | null | 0 | 0.155432 | -0.455599 | true | [
"oxide",
"metallic"
] | null |
mp-1191069 | [
"O",
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] | [
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] | 46 | 2 | [
[
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[
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[
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],
[
0.5,
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"alpha": 90,
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} | 35 | W11O12 | hard_negative | false | null | 0 | 1.253756 | -0.340157 | true | [
"oxide",
"metallic"
] | null |
mp-1215714 | [
"Zn",
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46,
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46
] | 48 | 2 | [
[
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[
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[
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[
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0... | {
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"alpha": 90,
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} | 35 | Zn2Pd | hard_negative | false | null | 0 | 0 | -0.437537 | true | [
"metallic"
] | null |
mp-1218177 | [
"Ta",
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] | [
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... | 60 | 2 | [
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[
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],
[
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... | {
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"b": 13.97200870513916,
"c": 5.063088893890381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 35 | Ta3Os2 | hard_negative | false | null | 0 | 0 | -0.370614 | true | [
"metallic"
] | null |
mp-1219297 | [
"Mo",
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] | [
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42,
42,
42,
42,
... | 60 | 2 | [
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],
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[
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[
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"c": 5.057610034942627,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 35 | Re3Mo2 | hard_negative | false | null | 0 | 0.076975 | 0.055882 | true | [
"metallic"
] | null |
mp-1219644 | [
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] | [
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... | 60 | 2 | [
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[
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[
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],
[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 35 | Ru2W3 | hard_negative | false | null | 0 | 0.082516 | 0.05923 | true | [
"metallic"
] | null |
mp-1220934 | [
"Nb",
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... | 60 | 2 | [
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],
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[
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],
[
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"b": 14.04261589050293,
"c": 5.088294982910156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 35 | Nb3Os2 | hard_negative | false | null | 0 | 0 | -0.277972 | true | [
"metallic"
] | null |
mp-1221651 | [
"Mo",
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] | [
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44,
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... | 60 | 2 | [
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],
[
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[
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],
[
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],
[
0.6650840044021606,
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0.... | {
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"c": 4.9673051834106445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 35 | Mo3Ru2 | hard_negative | false | null | 0 | 0.067534 | 0.0399 | true | [
"metallic"
] | null |
mp-1221719 | [
"Mo",
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] | [
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... | 60 | 2 | [
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0.0008619999862276018
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[
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0.0008619999862276018
],
[
0.6655290126800537,
0.7037240266799927,
... | {
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"b": 13.696324348449707,
"c": 4.977927207946777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 35 | Mo3Os2 | hard_negative | false | null | 0 | 0.014078 | 0.014078 | true | [
"metallic"
] | null |
mp-1226444 | [
"Cr",
"Co"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 60 | 2 | [
[
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0.9971240162849426
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[
0.6667324900627136,
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0.502... | {
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"b": 12.298174858093262,
"c": 4.493590831756592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 35 | Cr3Co2 | hard_negative | false | null | 0 | 0.078547 | 0.078547 | true | [
"metallic"
] | null |
mp-1229280 | [
"Ni",
"Cd"
] | [
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48,
48,
48,
48,
48,
48,
48,
48,
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48,
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
... | 96 | 2 | [
[
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],
[
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0.18304899334907532,
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[
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 35 | Cd5Ni | hard_negative | false | null | 0 | 0.050521 | 0.05034 | true | [
"metallic"
] | null |
mp-655656 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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0.24579699337482452,
0.9995419979095459
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[
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0.9426760077476501
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[
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[
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[
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... | {
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"c": 10.46353530883789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 35 | TiO2 | general_inorganic | false | null | 2.8326 | 0.311595 | -3.19646 | false | [
"oxide"
] | null |
mp-1042110 | [
"O",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
8,
8,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
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0.09982550144195557,
0.15707600116729736
],
[
0.7229084968566895,
0.40017449855804443,
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0.6570760011672974
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[
0.27709150314331055,
0.40017449855804443,
0.1570760011672... | {
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"c": 6.951441764831543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Re2O7 | general_inorganic | false | null | 3.4648 | 0.03884 | -1.987028 | false | [
"oxide"
] | null |
mp-1066781 | [
"Cl",
"Br"
] | [
35,
35,
35,
35,
17,
17,
17,
17
] | 8 | 2 | [
[
0.006142999976873398,
0,
0.3734759986400604
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[
0.9938570261001587,
0,
0.8734760284423828
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[
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0.5,
0.8734760284423828
],
[
0.717494010925293,
0,
0.6265239715576172
]... | {
"a": 5.03013801574707,
"b": 8.051072120666504,
"c": 7.821123123168945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | BrCl | general_inorganic | false | null | 1.783 | 0 | -0.359565 | false | [
"halide"
] | null |
mp-1071868 | [
"N",
"K"
] | [
19,
19,
19,
19,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
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0.21954500675201416
],
[
0,
0.12492699921131134,
0.7195450067520142
],
[
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0.8750730156898499,
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],
[
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0.6249269843101501,
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],
[
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0.35975098609924316,
0.71607398986816... | {
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"c": 5.631878852844238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | KN2 | hard_negative | false | null | 0 | 1.162951 | 0.966407 | true | [
"metallic"
] | null |
mp-1077595 | [
"C",
"N"
] | [
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
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0.7201930284500122
],
[
0,
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0.22019299864768982
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[
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],
[
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0.6130980253219604,
0.22019299864768982
],
[
0.5,
0.4249759912490845,
0.047462001442909... | {
"a": 2.480302095413208,
"b": 6.4423980712890625,
"c": 4.57958984375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | CN2 | general_inorganic | false | null | 1.1113 | 0.707431 | 0.707431 | false | null | null |
mp-1078644 | [
"O",
"Sn"
] | [
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50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
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[
0.5,
0.472214013338089,
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],
[
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0.770721971988678
],
[
0.5,
0.12356399744749069,
0.27072200179100037
],
[
0,
0.027785999700427055,
0.999828994274139... | {
"a": 4.509022235870361,
"b": 5.565698146820068,
"c": 12.17361831665039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | SnO | general_inorganic | false | null | 1.6427 | 0.12545 | -1.504253 | false | [
"oxide"
] | null |
mp-1078791 | [
"C",
"N"
] | [
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6,
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6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
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[
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],
[
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],
... | {
"a": 4.44920015335083,
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"c": 3.998971939086914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | C2N3 | hard_negative | false | null | 0 | 0.558961 | 0.558961 | true | [
"metallic"
] | null |
mp-1078828 | [
"N",
"Os"
] | [
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76,
76,
76,
76,
76,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
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0.6767299771308899
],
[
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],
[
0.5,
0.03721899911761284,
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"b": 12.666111946105957,
"c": 4.8371357917785645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | OsN | hard_negative | false | null | 0 | 0.394464 | 0.394464 | true | [
"metallic"
] | null |
mp-1079600 | [
"S",
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] | [
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55,
55,
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55,
55,
55,
55,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
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[
0.5,
0.602827250957489,
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],
[
0.5,
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],
[
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0.19031842052936554
],
[
0,
0.897172749042511,
0.9698123931884766
... | {
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"b": 11.051958084106445,
"c": 8.214020729064941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Cs2S3 | general_inorganic | false | null | 1.3635 | 0 | -0.969699 | false | [
"sulfide"
] | null |
mp-1080271 | [
"Se",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
34,
34,
34,
34
] | 12 | 2 | [
[
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],
[
0,
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[
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],
[
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0.3076780140399933,
0.32284900546073914
],
[
0,
0.5158129930496216,
0.5413789749145508
... | {
"a": 5.425807952880859,
"b": 11.812339782714844,
"c": 8.758990287780762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Cs2Se | general_inorganic | false | null | 1.6603 | 0.071752 | -1.193278 | false | null | null |
mp-1080623 | [
"N",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
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0.6772879958152771,
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],
[
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],
[
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0.006328999996185303
],
[
0.6534510254859924,
0.6772879958152771,
0.0063289999961853... | {
"a": 5.533286094665527,
"b": 9.238995552062988,
"c": 4.946812152862549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Si2N3 | hard_negative | false | null | 0 | 0.355858 | -0.877022 | true | [
"metallic"
] | null |
mp-1080642 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 72 | 2 | [
[
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],
[
0.5,
0.22622211277484894,
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],
[
0.5,
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],
[
0.5,
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0.25121840834617615
],
[
0.2957029640674591,
0.048355668783187866,
... | {
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"b": 29.6900634765625,
"c": 8.571586608886719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | CeSe2 | general_inorganic | false | null | 0.9672 | 0.543793 | -1.395335 | false | null | null |
mp-1095181 | [
"N",
"Cl"
] | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
17,
17,
17,
17
] | 16 | 2 | [
[
0,
0.23170900344848633,
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],
[
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0.9544910192489624
],
[
0,
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],
[
0.5,
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0.09856700152158737
],
[
0,
0.3982810080051422,
0.701708972454071
],... | {
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"b": 12.399811744689941,
"c": 4.853401184082031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | N3Cl | general_inorganic | false | null | 2.3595 | 0.575281 | 0.575281 | false | [
"halide"
] | null |
mp-1102036 | [
"P",
"Ni"
] | [
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
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],
[
0.4438597559928894,
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],
[
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],
[
0.5561402440071106,
0.14646293222904205,
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... | {
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"b": 10.104265213012695,
"c": 4.932973384857178,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | NiP | hard_negative | false | null | 0 | 0.044815 | -0.424111 | true | [
"metallic"
] | null |
mp-1103186 | [
"S",
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] | [
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
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0,
0.4906499981880188
],
[
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0,
0.9906499981880188
],
[
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],
[
0.03720549866557121,
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0.9933639764785767
],
[
0.9627944827079773,
... | {
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"b": 13.503177642822266,
"c": 6.995874881744385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | AsS | hard_negative | false | null | 0 | 0.338006 | 0.178426 | true | [
"sulfide",
"metallic"
] | null |
mp-11328 | [
"P",
"W"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
74,
74,
74,
74
] | 12 | 2 | [
[
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],
[
0,
0.06936073303222656,
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],
[
0,
0.20046158134937286,
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],
[
0.5,
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0.6993291974067688
],
[
0,
0.9306392669677734,
0.3827129006385803
... | {
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"b": 11.171110153198242,
"c": 4.983740329742432,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | P2W | hard_negative | false | null | 0 | 0 | -0.381503 | true | [
"metallic"
] | null |
mp-1185953 | [
"Mg",
"S"
] | [
12,
12,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0.01360476016998291,
0.7225251197814941
],
[
0.5,
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],
[
0,
0.5136047601699829,
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],
[
0,
0.4863952398300171,
0.22252513468265533
],
[
0.5,
0.34461426734924316,
0.858484923839569... | {
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"b": 6.821352481842041,
"c": 9.1477632522583,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | MgS2 | hard_negative | false | null | 0 | 0.004918 | -1.149524 | true | [
"sulfide",
"metallic"
] | null |
mp-1194315 | [
"P",
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] | [
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 56 | 2 | [
[
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[
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[
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[
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0.9253237843513489
... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | NiP | hard_negative | false | null | 0 | 0.023706 | -0.44522 | true | [
"metallic"
] | null |
mp-1194759 | [
"Ge",
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32,
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32,
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32,
... | 184 | 2 | [
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[
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} | 36 | Ba7Ge39 | hard_negative | false | null | 0 | 0.049777 | -0.192297 | true | [
"metallic"
] | null |
mp-1197413 | [
"Sc",
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21,
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21,
21,
... | 88 | 2 | [
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[
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"c": 17.345073699951172,
"alpha": 90,
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"gamma": 90
} | 36 | Sc9Te2 | hard_negative | false | null | 0 | 0 | -0.528236 | true | [
"metallic"
] | null |
mp-1213763 | [
"F",
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17,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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] | 24 | 2 | [
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[
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[
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0.... | {
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"alpha": 90,
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"gamma": 90
} | 36 | ClF5 | general_inorganic | false | null | 3.0868 | 0 | -0.603381 | false | [
"halide"
] | null |
mp-1219986 | [
"Ni",
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34,
34,
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34,
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34
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[
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"c": 16.997804641723633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Ni6Se5 | hard_negative | false | null | 0 | 0.049273 | -0.260564 | true | [
"metallic"
] | null |
mp-1247786 | [
"Se",
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] | [
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58,
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58,
58,
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58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
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[
0,
0.7583010196685791,
0.49985000491142273... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | CeSe2 | general_inorganic | false | null | 0.3416 | 0.283225 | -1.655903 | false | null | null |
mp-1445941 | [
"N",
"Bi"
] | [
83,
83,
83,
83,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0.7238039970397949,
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0,
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[
0,
0.679328978061676,
0.45432499051094055... | {
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"c": 5.436840057373047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | BiN | general_inorganic | false | null | 0.8527 | 0.494964 | 0.494964 | false | null | null |
mp-16964 | [
"O",
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] | [
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14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8,... | 72 | 2 | [
[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 36 | SiO2 | general_inorganic | false | null | 5.6779 | 0.012129 | -3.260703 | false | [
"oxide",
"silicate"
] | null |
mp-1887 | [
"P",
"Mo"
] | [
42,
42,
42,
42,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
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],
[
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... | {
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"c": 4.994422912597656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | MoP2 | hard_negative | false | null | 0 | 0 | -0.54212 | true | [
"metallic"
] | null |
mp-2214678 | [
"O",
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23,
23,
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23,
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8,
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8,
8,
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8,
8,
8,
8,
8,
8,
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8,
8
] | 24 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 36 | VO2 | general_inorganic | false | null | 0.1158 | 0.240383 | -2.282085 | false | [
"oxide"
] | null |
mp-23292 | [
"Br",
"Hg"
] | [
80,
80,
80,
80,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
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],
[
0.5,
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0.8728559017... | {
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"c": 12.785517692565918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | HgBr2 | general_inorganic | false | null | 2.5527 | 0 | -0.82877 | false | [
"halide"
] | null |
mp-23297 | [
"F",
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35,
35,
35,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
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[
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"c": 6.223697662353516,
"alpha": 90,
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"gamma": 90
} | 36 | BrF3 | general_inorganic | false | null | 2.211 | 0 | -1.240647 | false | [
"halide"
] | null |
mp-2767736 | [
"F",
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9,
9,
9,
9,
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9
] | 32 | 2 | [
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[
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"c": 5.209498882293701,
"alpha": 90,
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"gamma": 90
} | 36 | CoF3 | general_inorganic | false | null | 0.588 | 0.040821 | -2.053604 | false | [
"halide"
] | null |
mp-2798 | [
"Si",
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] | [
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14,
14,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
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15
] | 48 | 2 | [
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],
[
0,
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],... | {
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"c": 14.412134170532227,
"alpha": 90,
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"gamma": 90
} | 36 | SiP | general_inorganic | false | null | 1.7395 | 0 | -0.169962 | false | null | null |
mp-27987 | [
"F",
"Br"
] | [
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35,
35,
35,
9,
9,
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9,
9,
9,
9,
9,
9,
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9,
9,
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9
] | 24 | 2 | [
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[
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],
[
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0.... | {
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"c": 7.731888771057129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | BrF5 | general_inorganic | false | null | 3.4507 | 0 | -1.326851 | false | [
"halide"
] | null |
mp-28035 | [
"P",
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] | [
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15,
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15,
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] | 44 | 2 | [
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],
[
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],
[
0,
0.39028996229171753,
0.605587422847747... | {
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"alpha": 90,
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"gamma": 90
} | 36 | BaP10 | general_inorganic | false | null | 1.2963 | 0.003616 | -0.257092 | false | null | null |
mp-2831286 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
8,
8,
8,
8
] | 8 | 2 | [
[
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],
[
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[
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],
[
0,
0.8376971483230591,
0.11591615527868271
... | {
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"b": 5.866291046142578,
"c": 5.4731597900390625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | MnO | general_inorganic | false | null | 0.9851 | 0.055365 | -1.977205 | false | [
"oxide"
] | null |
mp-28832 | [
"Mn",
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] | [
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25,
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33,
33,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 36 | 2 | [
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[
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],
[
0,
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0.9833059906959... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Mn5As4 | hard_negative | false | null | 0 | 0.266083 | 0.030465 | true | [
"metallic"
] | null |
mp-29721 | [
"H",
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] | [
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1... | 64 | 2 | [
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[
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],
[
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],
[
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"alpha": 90,
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} | 36 | B3H5 | general_inorganic | false | null | 3.8726 | 0.044593 | -0.041145 | false | null | null |
mp-30380 | [
"Ga",
"Au"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 2 | [
[
0,
0.290338933467865,
0.7254653573036194
],
[
0.5,
0.209661066532135,
0.22546535730361938
],
[
0,
0.05909734591841698,
0.6950010061264038
],
[
0.5,
0.4409026503562927,
0.19500099122524261
],
[
0.5,
0.790338933467865,
0.7254653573036194
... | {
"a": 3.3599750995635986,
"b": 17.88561248779297,
"c": 6.869893550872803,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | GaAu2 | hard_negative | false | null | 0 | 0.007128 | -0.146765 | true | [
"metallic"
] | null |
mp-32669 | [
"S",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0.993457019329071,
0.30878400802612305
],
[
0.5,
0.006543000228703022,
0.808784008026123
],
[
0.5,
0.6059949994087219,
0.0646509975194931
],
[
0.5,
0.3940050005912781,
0.5646510124206543
],
[
0,
0.49345698952674866,
0.308784008026123... | {
"a": 4.780062198638916,
"b": 7.063968181610107,
"c": 7.589422225952148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Ag2S | general_inorganic | false | null | 1.3001 | 0.009919 | -0.108455 | false | [
"sulfide"
] | null |
mp-505634 | [
"Te",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
0.5,
0.5923445224761963,
0.13052600622177124
],
[
0.5,
0.4076554775238037,
0.6305260062217712
],
[
0.5,
0.08282613009214401,
0.8475714325904846
],
[
0.5,
0.9171738624572754,
0.347571462392807
],
[
0,
0.09234452247619629,
0.130526006221771... | {
"a": 8.691697120666504,
"b": 12.354826927185059,
"c": 8.766260147094727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Cs2Te3 | general_inorganic | false | null | 0.5258 | 0 | -0.908728 | false | null | null |
mp-542106 | [
"Pd",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24 | 2 | [
[
0.5,
0.9425511956214905,
0.8018885850906372
],
[
0,
0.5574488043785095,
0.3018885850906372
],
[
0,
0.7953089475631714,
0.2736091613769531
],
[
0.5,
0.7046910524368286,
0.7736091613769531
],
[
0,
0.4425511956214905,
0.8018885850906372
],... | {
"a": 3.455157518386841,
"b": 17.55609893798828,
"c": 6.965961456298828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | SbPd2 | hard_negative | false | null | 0 | 0 | -0.444982 | true | [
"metallic"
] | null |
mp-554074 | [
"S",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.5,
0.25840505957603455,
0.5010809898376465
],
[
0,
0.24159494042396545,
0.0010809999657794833
],
[
0,
0.09359245747327805,
0.3324010968208313
],
[
0.5,
0.40640753507614136,
0.8324010968208313
],
[
0,
0.7584050893783569,
0.50108098983764... | {
"a": 3.3716773986816406,
"b": 5.840209007263184,
"c": 37.7064323425293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | NbS2 | hard_negative | false | null | 0 | 0.010184 | -1.338357 | true | [
"sulfide",
"metallic"
] | null |
mp-557264 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0.3165231943130493,
0.8631646633148193,
0.418655663728714
],
[
0.18347680568695068,
0.3631646931171417,
0.418655663728714
],
[
0.3165231943130493,
0.13683532178401947,
0.9186556935310364
],
[
0.18339869379997253,
0.8985663652420044,
0.09084262698888779
... | {
"a": 8.47620964050293,
"b": 10.340690612792969,
"c": 8.822964668273926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | SiO2 | general_inorganic | false | null | 5.6152 | 0.011199 | -3.261632 | false | [
"oxide",
"silicate"
] | null |
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