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-1228098 | [
"Ge",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 34 | 2 | [
[
0.763795018196106,
0.035353999584913254,
0.04708600044250488
],
[
0.7665449976921082,
0.19304899871349335,
0.3836979866027832
],
[
0.763264000415802,
0.03933800011873245,
0.7163969874382019
],
[
0.2673420011997223,
0.806003987789154,
0.28299200534820557
... | {
"a": 4.003499984741211,
"b": 4.055837631225586,
"c": 45.657840728759766,
"alpha": 89.24431610107422,
"beta": 89.68052673339844,
"gamma": 89.96863555908203
} | 1 | Ho6Ge11 | hard_negative | false | null | 0 | 0.119286 | -0.529086 | true | [
"metallic"
] | null |
mp-1228811 | [
"B",
"Rh"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 29 | 2 | [
[
0.6569298505783081,
0.9625293016433716,
0.45898833870887756
],
[
0.3590039014816284,
0.050543658435344696,
0.5472589731216431
],
[
0.9820852875709534,
0.6170128583908081,
0.18231353163719177
],
[
0.021166330203413963,
0.377537339925766,
0.805748760700225... | {
"a": 5.49172830581665,
"b": 6.856459617614746,
"c": 9.11166000366211,
"alpha": 110.85523986816406,
"beta": 94.51988983154297,
"gamma": 90.57784271240234
} | 1 | B11Rh18 | hard_negative | false | null | 0 | 0.026875 | -0.32163 | true | [
"metallic"
] | null |
mp-1232391 | [
"O",
"Nb"
] | [
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 2 | [
[
0.3694089949131012,
0.2630690038204193,
0.2787399888038635
],
[
0.14937399327754974,
0.2137259989976883,
0.7325829863548279
],
[
0.608210027217865,
0.7262629866600037,
0.7003949880599976
],
[
0.8910819888114929,
0.7583929896354675,
0.2682870030403137
]... | {
"a": 5.058075904846191,
"b": 5.621570587158203,
"c": 6.972310543060303,
"alpha": 105.17793273925781,
"beta": 109.5851821899414,
"gamma": 91.13484191894531
} | 1 | Nb4O9 | hard_negative | false | null | 0 | 0.200981 | -2.785877 | true | [
"oxide",
"metallic"
] | null |
mp-1232999 | [
"Li",
"O"
] | [
3,
8,
8,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.23651200532913208,
0.7221540212631226,
0.5722939968109131
],
[
0.3751159906387329,
0.3539319932460785,
0.18268699944019318
],
[
0.15592700242996216,
0.3241649866104126,
0.27110499143600464
],
[
0.6548849940299988,
0.6750630140304565,
0.7719740271568298... | {
"a": 4.625938415527344,
"b": 5.270287990570068,
"c": 5.650853633880615,
"alpha": 103.25279235839844,
"beta": 108.52749633789062,
"gamma": 110.64765930175781
} | 1 | LiO8 | electrolyte_relevant | true | 1 | 0.1521 | 0.016818 | -0.410251 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-1239183 | [
"S",
"Mo"
] | [
42,
16,
16,
16
] | 4 | 2 | [
[
0.41447898745536804,
0.03934900090098381,
0.23597100377082825
],
[
0.9328820109367371,
0.20741300284862518,
0.20498700439929962
],
[
0.5443519949913025,
0.2563680112361908,
0.6999379992485046
],
[
0.39428800344467163,
0.7458710074424744,
0.28610399365425... | {
"a": 3.874885082244873,
"b": 6.675037384033203,
"c": 10.93549633026123,
"alpha": 99.2305908203125,
"beta": 92.86335754394531,
"gamma": 94.75887298583984
} | 1 | MoS3 | hard_negative | false | null | 0.0143 | 1.496745 | 0.772138 | false | [
"sulfide"
] | null |
mp-1244866 | [
"N",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
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31,
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31,
31,
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31,
31,
31,
31,
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7,
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7... | 100 | 2 | [
[
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],
[
0.2926582396030426,
0.701991081237793,
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],
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],
[
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0.47040265798568726,
0.6914745569229126
... | {
"a": 10.72271728515625,
"b": 11.373907089233398,
"c": 12.682835578918457,
"alpha": 87.97467803955078,
"beta": 88.03531646728516,
"gamma": 87.80147552490234
} | 1 | GaN | hard_negative | false | null | 0 | 0.658416 | -0.011633 | true | [
"metallic"
] | null |
mp-1244867 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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8,
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8,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 90 | 2 | [
[
0.7461660504341125,
0.2221425324678421,
0.10883714258670807
],
[
0.8806790709495544,
0.5043949484825134,
0.5023306012153625
],
[
0.30963554978370667,
0.3571920096874237,
0.7812324166297913
],
[
0.13837142288684845,
0.28301095962524414,
0.5335612297058105... | {
"a": 10.553793907165527,
"b": 10.612360000610352,
"c": 10.901100158691406,
"alpha": 87.14653015136719,
"beta": 87.19207000732422,
"gamma": 87.00557708740234
} | 1 | CoO2 | hard_negative | false | null | 0 | 0.634333 | -0.438099 | true | [
"oxide",
"metallic"
] | null |
mp-1244868 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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13,
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13,
13,
13,
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13,
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13,
13,
13,
13,
13,
13,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 100 | 2 | [
[
0.577455997467041,
0.29587700963020325,
0.5873739719390869
],
[
0.8413370251655579,
0.0574829988181591,
0.4679099917411804
],
[
0.3178659975528717,
0.31010299921035767,
0.5829700231552124
],
[
0.22619600594043732,
0.5208209753036499,
0.3922010064125061
... | {
"a": 10.00150203704834,
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"c": 10.622092247009277,
"alpha": 92.88793182373047,
"beta": 90.6380615234375,
"gamma": 92.53973388671875
} | 1 | Al2O3 | general_inorganic | false | null | 3.5103 | 0.215643 | -3.210908 | false | [
"oxide"
] | null |
mp-1244869 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
26,
26,
26,
26,
26,
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26,
26,
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26,
26,
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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,
... | 80 | 2 | [
[
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0.00003899999865097925,
0.361299991607666
],
[
0.3930180072784424,
0.9956120252609253,
0.7218179702758789
],
[
0.16957800090312958,
0.17983800172805786,
0.31934699416160583
],
[
0.6581929922103882,
0.9406899809837341,
0.179065003991127... | {
"a": 9.524755477905273,
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"c": 10.651935577392578,
"alpha": 89.15374755859375,
"beta": 89.30300903320312,
"gamma": 87.46853637695312
} | 1 | Fe2O3 | general_inorganic | false | null | 0.2202 | 0.28951 | -1.417582 | false | [
"oxide"
] | null |
mp-1244870 | [
"N",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
7,
7,
7,
7... | 100 | 2 | [
[
0.0017500000540167093,
0.5450350046157837,
0.8281710147857666
],
[
0.9697999954223633,
0.72604900598526,
0.07608400285243988
],
[
0.8484470248222351,
0.6182169914245605,
0.49440398812294006
],
[
0.7184039950370789,
0.885932981967926,
0.21655400097370148
... | {
"a": 10.71306324005127,
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"c": 10.866665840148926,
"alpha": 85.58013916015625,
"beta": 87.19839477539062,
"gamma": 88.64933013916016
} | 1 | TaN | hard_negative | false | null | 0.03 | 0.463313 | -0.895393 | false | null | null |
mp-1244871 | [
"O",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
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56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
8,
8,
8,
8... | 100 | 2 | [
[
0.5861576199531555,
0.4634861648082733,
0.40141937136650085
],
[
0.38672658801078796,
0.9626300930976868,
0.8868674039840698
],
[
0.17233510315418243,
0.9154595136642456,
0.05420514941215515
],
[
0.019281579181551933,
0.15156301856040955,
0.0687939524650... | {
"a": 13.152314186096191,
"b": 13.638725280761719,
"c": 14.370707511901855,
"alpha": 88.60841369628906,
"beta": 86.1024169921875,
"gamma": 87.47087097167969
} | 1 | BaO | general_inorganic | false | null | 1.7049 | 0.204367 | -2.619276 | false | [
"oxide"
] | null |
mp-1244872 | [
"B",
"N"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7... | 100 | 2 | [
[
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],
[
0.0026889999862760305,
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],
[
0.5374860167503357,
0.5622040033340454,
0.73956298828125
],
[
0.09665899723768234,
0.440187007188797,
0.6279100179672241... | {
"a": 10.554218292236328,
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"c": 11.32700252532959,
"alpha": 92.65090942382812,
"beta": 93.88442993164062,
"gamma": 90.07015991210938
} | 1 | BN | general_inorganic | false | null | 1.5766 | 0.641541 | -0.771438 | false | null | null |
mp-1244877 | [
"Ga",
"Sb"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
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31,
31,
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
51,
51,
51,
... | 100 | 2 | [
[
0.19937291741371155,
0.7499186992645264,
0.1417161524295807
],
[
0.5918185114860535,
0.3995710611343384,
0.14527185261249542
],
[
0.43874579668045044,
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0.9887418746948242
],
[
0.31230318546295166,
0.6616679430007935,
0.896199107170105
... | {
"a": 12.999987602233887,
"b": 14.47284984588623,
"c": 15.117935180664062,
"alpha": 88.24567413330078,
"beta": 87.71086120605469,
"gamma": 89.40457153320312
} | 1 | GaSb | hard_negative | false | null | 0 | 0.333936 | 0.104664 | true | [
"metallic"
] | null |
mp-1244879 | [
"O",
"In"
] | [
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49,
49,
49,
49,
49,
49,
49,
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49,
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8... | 100 | 2 | [
[
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],
[
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],
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],
[
0.8694723844528198,
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... | {
"a": 11.382189750671387,
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"c": 11.754862785339355,
"alpha": 97.05760955810547,
"beta": 92.73019409179688,
"gamma": 91.6377944946289
} | 1 | In2O3 | hard_negative | false | null | 0 | 0.623494 | -1.370574 | true | [
"oxide",
"metallic"
] | null |
mp-1244880 | [
"O",
"W"
] | [
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8,... | 102 | 2 | [
[
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],
[
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],
[
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],
[
0.9760505557060242,
0.6897700428962708,
0.758159935474395... | {
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"c": 12.062949180603027,
"alpha": 89.75177001953125,
"beta": 87.1323471069336,
"gamma": 88.25501251220703
} | 1 | WO2 | general_inorganic | false | null | 0.7354 | 0.530009 | -1.506658 | false | [
"oxide"
] | null |
mp-1244881 | [
"O",
"Nb"
] | [
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41,
41,
41,
41,
41,
41,
41,
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8,... | 102 | 2 | [
[
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],
[
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],
[
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],
[
0.3824661076068878,
0.10564249008893967,
0.7480166554450989
... | {
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} | 1 | NbO2 | hard_negative | false | null | 0.0427 | 0.207866 | -2.689762 | false | [
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mp-1244882 | [
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mp-1244883 | [
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} | 1 | HfO2 | general_inorganic | false | null | 3.7691 | 0.229321 | -3.79049 | false | [
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mp-1244888 | [
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} | 1 | Y2O3 | general_inorganic | false | null | 2.9084 | 0.242412 | -3.71146 | false | [
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mp-1244889 | [
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mp-1244890 | [
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} | 1 | ZnS | general_inorganic | false | null | 0.9376 | 0.448919 | -0.51378 | false | [
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mp-1244893 | [
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} | 1 | Al8O3 | hard_negative | false | null | 0 | 0.167836 | -1.389687 | true | [
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mp-1244894 | [
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} | 1 | SnO2 | hard_negative | false | null | 0 | 0.781932 | -1.32555 | true | [
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mp-1244897 | [
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} | 1 | P2O5 | hard_negative | false | null | 0.007 | 0.725428 | -1.723617 | false | [
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mp-1244899 | [
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} | 1 | GaAs | hard_negative | false | null | 0.0077 | 0.410501 | -0.035776 | false | null | null |
mp-1244900 | [
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} | 1 | Ga2O3 | general_inorganic | false | null | 2.0373 | 0.146977 | -2.12202 | false | [
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mp-1244902 | [
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} | 1 | CaO | general_inorganic | false | null | 2.1384 | 0.311102 | -2.994918 | false | [
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mp-1244906 | [
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} | 1 | WO3 | general_inorganic | false | null | 1.9033 | 0.394555 | -1.796305 | false | [
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mp-1244907 | [
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} | 1 | BeO | general_inorganic | false | null | 4.4843 | 0.257439 | -2.845417 | false | [
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mp-1244912 | [
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} | 1 | Cr2O3 | general_inorganic | false | null | 0.5239 | 0.423323 | -1.943265 | false | [
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mp-1244914 | [
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mp-1245009 | [
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8... | 100 | 2 | [
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} | 1 | B2O3 | general_inorganic | false | null | 4.1254 | 0.06317 | -2.734886 | false | [
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mp-1245031 | [
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} | 1 | Ti3O5 | hard_negative | false | null | 0.0184 | 0.212679 | -3.169454 | false | [
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mp-1245076 | [
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} | 1 | SnO | general_inorganic | false | null | 0.5341 | 0.189735 | -1.439967 | false | [
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mp-1245098 | [
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} | 1 | TiO2 | general_inorganic | false | null | 2.6007 | 0.166613 | -3.341443 | false | [
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mp-1245110 | [
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} | 1 | Al2O | hard_negative | false | null | 0 | 0.183576 | -1.720064 | true | [
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mp-1245113 | [
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... | 59 | 2 | [
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} | 1 | Al38O21 | hard_negative | false | null | 0 | 0.179113 | -1.853587 | true | [
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mp-1245205 | [
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... | 102 | 2 | [
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} | 1 | Na2O | general_inorganic | false | null | 0.1162 | 0.266281 | -1.159458 | false | [
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mp-1245264 | [
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} | 1 | Ta2O5 | general_inorganic | false | null | 2.5694 | 0.201173 | -3.145391 | false | [
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mp-1245318 | [
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} | 1 | ZrO2 | general_inorganic | false | null | 2.9114 | 0.22268 | -3.590938 | false | [
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mp-1247838 | [
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34
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... | {
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} | 1 | Al2Se3 | general_inorganic | false | null | 0.586 | 1.812624 | 0.8038 | false | null | null |
mp-1247839 | [
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[
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} | 1 | Al2O3 | general_inorganic | false | null | 1.3846 | 0.541335 | -2.885216 | false | [
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mp-1247846 | [
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[
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} | 1 | Al2O3 | general_inorganic | false | null | 3.6167 | 0.214468 | -3.212083 | false | [
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mp-1247858 | [
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... | {
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"alpha": 91.16365051269531,
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} | 1 | Ag2Te | hard_negative | false | null | 0.0652 | 2.389719 | 2.294529 | false | null | null |
mp-1247873 | [
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] | 33 | 2 | [
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} | 1 | As16S17 | general_inorganic | false | null | 1.9747 | 0.018048 | -0.141067 | false | [
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mp-1247874 | [
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[
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} | 1 | Ag2Se | hard_negative | false | null | 0.0277 | 2.379683 | 2.246345 | false | null | null |
mp-1247880 | [
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] | 45 | 2 | [
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[
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} | 1 | Al2O3 | hard_negative | false | null | 0.0051 | 0.099734 | -3.326817 | false | [
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mp-1247882 | [
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mp-1250755 | [
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} | 1 | Si3O7 | general_inorganic | false | null | 0.205 | 0.60026 | -2.345288 | false | [
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mp-1271978 | [
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} | 1 | Fe3O4 | general_inorganic | false | null | 1.209 | 0.026525 | -1.616117 | false | [
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mp-1272087 | [
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} | 1 | V2O3 | general_inorganic | false | null | 1.5207 | 0.085874 | -2.448673 | false | [
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mp-1289705 | [
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} | 1 | VO2 | general_inorganic | false | null | 1.246 | 0.113696 | -2.408772 | false | [
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mp-1343930 | [
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} | 1 | Ta11O2 | hard_negative | false | null | 0 | 8.240993 | 7.520195 | true | [
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mp-1350563 | [
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} | 1 | WO2 | general_inorganic | false | null | 1.3423 | 0.131574 | -1.905093 | false | [
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mp-1351349 | [
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} | 1 | BiO2 | hard_negative | false | null | 0.0301 | 0.085855 | -1.373909 | false | [
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mp-1351647 | [
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} | 1 | MoO2 | general_inorganic | false | null | 0.8316 | 0.298895 | -1.72266 | false | [
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mp-1353031 | [
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} | 1 | VO2 | general_inorganic | false | null | 0.6627 | 0.181836 | -2.340632 | false | [
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mp-1354450 | [
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} | 1 | FeO2 | hard_negative | false | null | 0 | 0.271338 | -1.151238 | true | [
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mp-1359489 | [
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... | {
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} | 1 | BiO2 | general_inorganic | false | null | 0.3539 | 0.173762 | -1.286002 | false | [
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mp-1364247 | [
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} | 1 | Nb2O5 | general_inorganic | false | null | 0.9798 | 0.18166 | -2.852545 | false | [
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mp-1372329 | [
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[
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... | {
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"alpha": 59.6868896484375,
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} | 1 | Ta2O5 | hard_negative | false | null | 0 | 2.967213 | -0.37935 | true | [
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] | null |
mp-1376661 | [
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[
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... | {
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} | 1 | Al2S3 | hard_negative | false | null | 0 | 0.930677 | -0.306279 | true | [
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mp-1380432 | [
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... | {
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} | 1 | WO2 | general_inorganic | false | null | 1.678 | 0.313063 | -1.723604 | false | [
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] | null |
mp-1383199 | [
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9
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[
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} | 1 | TiF4 | general_inorganic | false | null | 4.3454 | 0.074893 | -3.611293 | false | [
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mp-1383505 | [
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[
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} | 1 | Bi2O3 | hard_negative | false | null | 0 | 0.906789 | -0.734938 | true | [
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mp-1391176 | [
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] | 15 | 2 | [
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0.687404990196228,
0.3433699905872345
],
[
0.720704972743988,
0.37887099385261536,
0.9939069747924805
],
[
0.8683760166168213,
0.8478670120239258,
0.4532249867916107
],
[
0.14221100509166718,
0.8672429919242859,
0.586912989616394
]... | {
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"alpha": 93.95906066894531,
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"gamma": 119.35025024414062
} | 1 | SiO4 | general_inorganic | false | null | 0.1484 | 1.443291 | -0.520408 | false | [
"oxide",
"silicate"
] | null |
mp-1395134 | [
"F",
"Mo"
] | [
42,
42,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
0.9819579720497131,
0.4636330008506775,
0.02675900049507618
],
[
0.5397899746894836,
0.9628769755363464,
0.025510000064969063
],
[
0.6555359959602356,
0.6066370010375977,
0.8130080103874207
],
[
0.9006149768829346,
0.8446580171585083,
0.25071001052856445... | {
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"alpha": 113.5865478515625,
"beta": 110.85047912597656,
"gamma": 90.01892852783203
} | 1 | MoF4 | general_inorganic | false | null | 3.1313 | 0.04775 | -2.550013 | false | [
"halide"
] | null |
mp-1398433 | [
"O",
"Si"
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.10374599695205688,
0.47554799914360046,
0.4735249876976013
],
[
0.9555140137672424,
0.4424949884414673,
0.7583400011062622
],
[
0.6899790167808533,
0.6418700218200684,
0.2472269982099533
],
[
0.44344401359558105,
0.8759899735450745,
0.6271070241928101
... | {
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"alpha": 60.128753662109375,
"beta": 70.91899108886719,
"gamma": 76.58346557617188
} | 1 | SiO2 | hard_negative | false | null | 0 | 4.667275 | 1.394444 | true | [
"oxide",
"silicate",
"metallic"
] | null |
mp-1402840 | [
"F",
"W"
] | [
74,
74,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
0.9984019994735718,
0.49590399861335754,
0.9989640116691589
],
[
0.5020459890365601,
0.9985129833221436,
0.0028550000861287117
],
[
0.15530699491500854,
0.1646209955215454,
0.861070990562439
],
[
0.3315429985523224,
0.5063449740409851,
0.2686020135879516... | {
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"alpha": 106.39978790283203,
"beta": 111.32367706298828,
"gamma": 90.43289184570312
} | 1 | WF4 | general_inorganic | false | null | 1.165 | 0 | -2.62593 | false | [
"halide"
] | null |
mp-1423059 | [
"N",
"Sb"
] | [
51,
51,
7,
7
] | 4 | 2 | [
[
0.6383680105209351,
0.795769989490509,
0.9556059837341309
],
[
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0.27928099036216736,
0.5417029857635498
],
[
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0.9704409837722778,
0.625199019908905
],
[
0.1329669952392578,
0.4809260070323944,
0.8721920251846313
]
... | {
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"c": 5.991565227508545,
"alpha": 91.30606079101562,
"beta": 91.55299377441406,
"gamma": 90.21702575683594
} | 1 | SbN | general_inorganic | false | null | 1.111 | 0.22293 | 0.22293 | false | null | null |
mp-1443513 | [
"F",
"Sb"
] | [
51,
51,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
0.49285000562667847,
0.0031079999171197414,
0.9984710216522217
],
[
0.9810529947280884,
0.510325014591217,
0.9937340021133423
],
[
0.3327609896659851,
0.25592899322509766,
0.23022200167179108
],
[
0.24662500619888306,
0.198743999004364,
0.798193991184234... | {
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"c": 6.1943230628967285,
"alpha": 113.04501342773438,
"beta": 110.8498764038086,
"gamma": 90.56178283691406
} | 1 | SbF4 | general_inorganic | false | null | 2.5203 | 0.183023 | -2.475414 | false | [
"halide"
] | null |
mp-1445089 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
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0.9895579814910889,
0.9752900004386902
],
[
0.9678199887275696,
0.48131000995635986,
0.9850429892539978
],
[
0.9786750078201294,
0.48677900433540344,
0.47495099902153015
],
[
0.46175599098205566,
0.996632993221283,
0.4853079915046692... | {
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"alpha": 89.52433013916016,
"beta": 89.10702514648438,
"gamma": 87.86537170410156
} | 1 | MoO3 | general_inorganic | false | null | 1.8186 | 0.01004 | -1.914602 | false | [
"oxide"
] | null |
mp-1975044 | [
"Sb",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
51,
51,
51,
51,
51,
51
] | 14 | 2 | [
[
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0.3498725891113281,
0.35725709795951843
],
[
0.005203249864280224,
0.0007797100115567446,
0.6447053551673889
],
[
0.49884986877441406,
0.1426265835762024,
0.49409085512161255
],
[
0.6457201242446899,
0.49990925192832947,
0.99874466657... | {
"a": 7.999275207519531,
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"c": 8.100475311279297,
"alpha": 109.36853790283203,
"beta": 109.52980041503906,
"gamma": 109.16838073730469
} | 1 | Gd4Sb3 | hard_negative | false | null | 0 | 0.06091 | -1.160777 | true | [
"metallic"
] | null |
mp-2214725 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 17 | 2 | [
[
0.9577310085296631,
0.06445799767971039,
0.2600879967212677
],
[
0.5224789977073669,
0.0359949991106987,
0.9687380194664001
],
[
0.9568870067596436,
0.48082301020622253,
0.5286800265312195
],
[
0.5664740204811096,
0.431645005941391,
0.23847900331020355
... | {
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"c": 9.036046981811523,
"alpha": 92.0230484008789,
"beta": 92.91946411132812,
"gamma": 112.47435760498047
} | 1 | V5O12 | general_inorganic | false | null | 1.2909 | 0.095351 | -2.234867 | false | [
"oxide"
] | null |
mp-2215229 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | 2 | [
[
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0.15109899640083313,
0.7524459958076477
],
[
0.927594006061554,
0.5941849946975708,
0.028349999338388443
],
[
0.4982590079307556,
0.49161699414253235,
0.247981995344162
],
[
0.9775760173797607,
0.5399050116539001,
0.4827199876308441
... | {
"a": 4.822128772735596,
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"c": 9.72841739654541,
"alpha": 82.10379028320312,
"beta": 75.74436950683594,
"gamma": 61.26893997192383
} | 1 | Co7O12 | general_inorganic | false | null | 0.1673 | 0.152065 | -1.003273 | false | [
"oxide"
] | null |
mp-2761342 | [
"Se",
"U"
] | [
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92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 31 | 2 | [
[
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0.35421788692474365,
0.16276797652244568
],
[
0.24905645847320557,
0.6508398056030273,
0.1568368524312973
],
[
0.2499004751443863,
0.3466677665710449,
0.8471206426620483
],
[
0.7528990507125854,
0.6460277438163757,
0.8352667689323425
... | {
"a": 6.7677321434021,
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"c": 10.845580101013184,
"alpha": 89.90937042236328,
"beta": 89.87499237060547,
"gamma": 89.9822006225586
} | 1 | U11Se20 | hard_negative | false | null | 0 | 0.005062 | -1.611989 | true | [
"metallic"
] | null |
mp-32554 | [
"I",
"Ta"
] | [
73,
73,
53,
53,
53,
53,
53
] | 7 | 2 | [
[
0.6909250020980835,
0.571025013923645,
0.9503350257873535
],
[
0.3406539857387543,
0.9234669804573059,
0.9507669806480408
],
[
0.0027260000351816416,
0.22888800501823425,
0.13573800027370453
],
[
0.5141689777374268,
0.26005300879478455,
0.852697014808654... | {
"a": 6.477346897125244,
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"c": 9.05730152130127,
"alpha": 85.49518585205078,
"beta": 86.5489273071289,
"gamma": 72.3878402709961
} | 1 | Ta2I5 | hard_negative | false | null | 0 | 0.438965 | -0.302886 | true | [
"halide",
"metallic"
] | null |
mp-32633 | [
"Se",
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] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 68 | 2 | [
[
0.008899720385670662,
0.7518209218978882,
0.49862730503082275
],
[
0.13853563368320465,
0.1399175524711609,
0.33270788192749023
],
[
0.13864654302597046,
0.13685132563114166,
0.6636247038841248
],
[
0.15553413331508636,
0.15689904987812042,
0.00068911002... | {
"a": 11.534687042236328,
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"c": 12.033467292785645,
"alpha": 89.94910430908203,
"beta": 89.7372055053711,
"gamma": 88.38984680175781
} | 1 | Dy6Se11 | general_inorganic | false | null | 0.5265 | 0 | -1.930073 | false | null | null |
mp-32833 | [
"Se",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 68 | 2 | [
[
0.009717079810798168,
0.7525893449783325,
0.4986947178840637
],
[
0.1394125372171402,
0.1408226639032364,
0.3327336311340332
],
[
0.13951943814754486,
0.13768063485622406,
0.6634963750839233
],
[
0.1562398374080658,
0.157502219080925,
0.00065077998442575... | {
"a": 11.491179466247559,
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"c": 11.984989166259766,
"alpha": 89.95368194580078,
"beta": 89.70093536376953,
"gamma": 88.3674545288086
} | 1 | Ho6Se11 | general_inorganic | false | null | 0.5446 | 0.019286 | -1.908593 | false | null | null |
mp-32854 | [
"H",
"O"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | 2 | [
[
0.47905099391937256,
0.4841249883174896,
0.29382699728012085
],
[
0.5766879916191101,
0.530797004699707,
0.48760199546813965
],
[
0.5688369870185852,
0.5541840195655823,
0.0036669999826699495
],
[
0.9105960130691528,
0.5800120234489441,
0.818472981452941... | {
"a": 4.387209892272949,
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"c": 11.41098690032959,
"alpha": 85.82926177978516,
"beta": 86.4810791015625,
"gamma": 66.84676361083984
} | 1 | H11O8 | general_inorganic | false | null | 1.0035 | 0.074878 | -1.036704 | false | [
"oxide"
] | null |
mp-32868 | [
"S",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
16,
16,
16
] | 9 | 2 | [
[
0.22566400468349457,
0.6813639998435974,
0.8159189820289612
],
[
0.7560210227966309,
0.11712799966335297,
0.7825449705123901
],
[
0.8942790031433105,
0.4754610061645508,
0.09742700308561325
],
[
0.5599899888038635,
0.008445999585092068,
0.471780002117157... | {
"a": 4.435475826263428,
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"c": 9.805541038513184,
"alpha": 99.78439331054688,
"beta": 98.1977310180664,
"gamma": 94.8692398071289
} | 1 | Ag2S | general_inorganic | false | null | 0.6243 | 0.057333 | -0.061041 | false | [
"sulfide"
] | null |
mp-32873 | [
"Se",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 2 | [
[
0.28307729959487915,
0.932218611240387,
0.9198623895645142
],
[
0.8495581150054932,
0.7340777516365051,
0.8811527490615845
],
[
0.09331309795379639,
0.9405721426010132,
0.72120600938797
],
[
0.4053880274295807,
0.5342078804969788,
0.8368620872497559
],... | {
"a": 7.903274059295654,
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"c": 15.80334186553955,
"alpha": 98.29682922363281,
"beta": 90.18431854248047,
"gamma": 101.92517852783203
} | 1 | Hf23Se25 | hard_negative | false | null | 0 | 0 | -1.321808 | true | [
"metallic"
] | null |
mp-32983 | [
"S",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 2 | [
[
0.006865929812192917,
0.005105679854750633,
0.00005627000064123422
],
[
0.6048573851585388,
0.40306541323661804,
0.5973125100135803
],
[
0.5034404397010803,
0.9998689889907837,
0.5035722255706787
],
[
0.2047337144613266,
0.8006466031074524,
0.19811274111... | {
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"c": 9.265871047973633,
"alpha": 93.95653533935547,
"beta": 94.76422882080078,
"gamma": 113.50978088378906
} | 1 | Nb3S5 | hard_negative | false | null | 0 | 0 | -1.420108 | true | [
"sulfide",
"metallic"
] | null |
mp-33024 | [
"H",
"S"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
16,
16,
16,
16
] | 12 | 2 | [
[
0.7082474827766418,
0.3939608633518219,
0.08164303749799728
],
[
0.573814868927002,
0.11357015371322632,
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],
[
0.6141768097877502,
0.716414749622345,
0.5853295922279358
],
[
0.3606894612312317,
0.7605443596839905,
0.05433475971221924
... | {
"a": 5.461854457855225,
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"alpha": 88.65343475341797,
"beta": 87.91544342041016,
"gamma": 88.23882293701172
} | 1 | H2S | general_inorganic | false | null | 4.0901 | 0.008091 | -0.162663 | false | [
"sulfide"
] | null |
mp-38238 | [
"O",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
8,
8,
8
] | 9 | 2 | [
[
0.6296179890632629,
0.70244300365448,
0.1283240020275116
],
[
0.2543509900569916,
0.260998010635376,
0.27444300055503845
],
[
0.13248999416828156,
0.11465000361204147,
0.6466050148010254
],
[
0.7432739734649658,
0.7618749737739563,
0.777629017829895
],... | {
"a": 4.239123821258545,
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"c": 8.52548599243164,
"alpha": 79.09707641601562,
"beta": 78.2949447631836,
"gamma": 67.67003631591797
} | 1 | Ag2O | hard_negative | false | null | 0 | 0.108689 | -0.206945 | true | [
"oxide",
"metallic"
] | null |
mp-530018 | [
"S",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 77 | 2 | [
[
0.0005520000122487545,
0.9979220032691956,
0.9964789748191833
],
[
0.5990899801254272,
0.39850300550460815,
0.9977049827575684
],
[
0.0829629972577095,
0.9199380278587341,
0.2004619985818863
],
[
0.21025200188159943,
0.8097959756851196,
0.000636000011581... | {
"a": 10.451104164123535,
"b": 10.46631145477295,
"c": 14.57967472076416,
"alpha": 100.59678649902344,
"beta": 90.07966613769531,
"gamma": 106.27705383300781
} | 1 | Ta27S50 | hard_negative | false | null | 0 | 0 | -1.394484 | true | [
"sulfide",
"metallic"
] | null |
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