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-1095184 | [
"Se",
"Np"
] | [
93,
93,
34,
34,
34,
34,
34,
34
] | 8 | 2 | [
[
0.7178804278373718,
0.25,
0.849345862865448
],
[
0.2821195721626282,
0.75,
0.1506541669368744
],
[
0.5318282246589661,
0.25,
0.3233683407306671
],
[
0.46817177534103394,
0.75,
0.6766316890716553
],
[
0.23607896268367767,
0.25,
0.939182579... | {
"a": 5.67933988571167,
"b": 4.118226528167725,
"c": 9.679427146911621,
"alpha": 90,
"beta": 97.42198944091797,
"gamma": 90
} | 11 | NpSe3 | hard_negative | false | null | 0 | 0 | -1.225058 | true | [
"metallic"
] | null |
mp-1096791 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 96 | 2 | [
[
0.06282121688127518,
0.5216460227966309,
0.7291975617408752
],
[
0.9371787905693054,
0.021646050736308098,
0.27080240845680237
],
[
0.9371787905693054,
0.47835394740104675,
0.27080240845680237
],
[
0.06282121688127518,
0.9783539772033691,
0.7291975617408... | {
"a": 12.674427032470703,
"b": 37.6165885925293,
"c": 19.684581756591797,
"alpha": 90,
"beta": 95.07772064208984,
"gamma": 90
} | 11 | CeSe2 | general_inorganic | false | null | 0.9517 | 0.546045 | -1.393083 | false | null | null |
mp-1100450 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14,
14,
14
] | 8 | 2 | [
[
0.9095180034637451,
0.25,
0.36618900299072266
],
[
0.7712270021438599,
0.75,
0.06516899913549423
],
[
0.09048199653625488,
0.75,
0.6338109970092773
],
[
0.22877299785614014,
0.25,
0.9348310232162476
],
[
0.3782210052013397,
0.954479992389679,... | {
"a": 4.388012886047363,
"b": 5.869336128234863,
"c": 6.166459560394287,
"alpha": 90,
"beta": 108.07591247558594,
"gamma": 90
} | 11 | MgSi | hard_negative | false | null | 0 | 0.127813 | 0.046364 | true | [
"metallic"
] | null |
mp-1103475 | [
"O",
"Te"
] | [
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.7134100198745728,
0.25,
0.14149199426174164
],
[
0.28659000992774963,
0.75,
0.8585079908370972
],
[
0.1909639984369278,
0.75,
0.3879300057888031
],
[
0.8090360164642334,
0.25,
0.6120700240135193
],
[
0.370606005191803,
0.25,
0.093139000... | {
"a": 5.474405765533447,
"b": 4.008324146270752,
"c": 7.8110127449035645,
"alpha": 90,
"beta": 91.76546478271484,
"gamma": 90
} | 11 | TeO2 | general_inorganic | false | null | 2.2841 | 0.164631 | -1.330429 | false | [
"oxide"
] | null |
mp-1104603 | [
"Br",
"Ce"
] | [
58,
58,
58,
58,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 14 | 2 | [
[
0.5701884031295776,
0.25,
0.3433564007282257
],
[
0.4298115670681,
0.75,
0.6566436290740967
],
[
0.06407594680786133,
0.25,
0.8398066163063049
],
[
0.9359240531921387,
0.75,
0.16019338369369507
],
[
0.3079555928707123,
0.25,
0.51269549131... | {
"a": 7.91292142868042,
"b": 4.2404608726501465,
"c": 13.672640800476074,
"alpha": 90,
"beta": 90.9464111328125,
"gamma": 90
} | 11 | Ce2Br5 | hard_negative | false | null | 0 | 0 | -2.19363 | true | [
"halide",
"metallic"
] | null |
mp-11140 | [
"Sb",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
0.39402148127555847,
0.25,
0.22917109727859497
],
[
0.6059784889221191,
0.75,
0.770828902721405
],
[
0.6622264981269836,
0.25,
0.1447618156671524
],
[
0.33777353167533875,
0.75,
0.8552381992340088
],
[
0.670144259929657,
0.25,
0.422241538... | {
"a": 13.135734558105469,
"b": 4.2048187255859375,
"c": 14.712870597839355,
"alpha": 90,
"beta": 102.34935760498047,
"gamma": 90
} | 11 | Ho2Sb5 | hard_negative | false | null | 0 | 0.037927 | -0.729215 | true | [
"metallic"
] | null |
mp-1120746 | [
"Mo",
"Te"
] | [
52,
52,
52,
52,
42,
42
] | 6 | 2 | [
[
0.9208478927612305,
0.25,
0.556527316570282
],
[
0.07915212959051132,
0.75,
0.443472683429718
],
[
0.429251104593277,
0.75,
0.5407035946846008
],
[
0.5707489252090454,
0.25,
0.45929643511772156
],
[
0.1813475638628006,
0.25,
0.49746537208... | {
"a": 6.361608982086182,
"b": 3.480402946472168,
"c": 36.17599105834961,
"alpha": 90,
"beta": 90.13579559326172,
"gamma": 90
} | 11 | Te2Mo | hard_negative | false | null | 0 | 0.032994 | -0.274377 | true | [
"metallic"
] | null |
mp-1178867 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5379070043563843,
0.5378000140190125,
0.8182830214500427
],
[
0.4620929956436157,
0.03779999911785126,
0.18171699345111847
],
[
0.4620929956436157,
0.46219998598098755,
0.18171699345111847
],
[
0.5379070043563843,
0.9621999859809875,
0.8182830214500427... | {
"a": 5.38254976272583,
"b": 8.808439254760742,
"c": 7.673129558563232,
"alpha": 90,
"beta": 106.35823059082031,
"gamma": 90
} | 11 | VO3 | general_inorganic | false | null | 0.4746 | 0.467935 | -1.534959 | false | [
"oxide"
] | null |
mp-1179595 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 34 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0.3484419882297516,
0.42927300930023193,
0.613044023513794
],
[
0.651557981967926,
0.9292730093002319,
0.38695600628852844
],
[
0.651557981967926,
0.5707269906997681,
0.38695600628852844
],
[
0.34844198... | {
"a": 5.856033802032471,
"b": 14.94328498840332,
"c": 5.863911151885986,
"alpha": 90,
"beta": 108.27259063720703,
"gamma": 90
} | 11 | Sb3O14 | general_inorganic | false | null | 0.1127 | 0.861803 | -0.217865 | false | [
"oxide"
] | null |
mp-1179674 | [
"O",
"Re"
] | [
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0.13786299526691437,
0.75,
0.10168500244617462
],
[
0.8621370196342468,
0.25,
0.8983150124549866
],
[
0.5326740145683289,
0.75,
0.5505480170249939
],
[
0.46732598543167114,
0.25,
0.4494520127773285
],
[
0.3312450051307678,
0.75,
0.3476000... | {
"a": 5.122169017791748,
"b": 8.952580451965332,
"c": 8.636237144470215,
"alpha": 90,
"beta": 103.32967376708984,
"gamma": 90
} | 11 | Re2O9 | hard_negative | false | null | 0 | 0.340367 | -1.317162 | true | [
"oxide",
"metallic"
] | null |
mp-1179959 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0.29215601086616516,
0.25,
0.546227216720581
],
[
0.7078439593315125,
0.75,
0.45377281308174133
],
[
0.9277283549308777,
0.25,
0.849381685256958
],
[
0.0722716674208641,
0.75,
0.1506183445453643... | {
"a": 3.3571465015411377,
"b": 8.195123672485352,
"c": 5.811176776885986,
"alpha": 90,
"beta": 105.82270812988281,
"gamma": 90
} | 11 | Pb2O3 | general_inorganic | false | null | 0.9242 | 0.027171 | -1.37561 | false | [
"oxide"
] | null |
mp-1180019 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.009347000159323215,
0.25,
0.648239016532898
],
[
0.9906529784202576,
0.75,
0.35176101326942444
],
[
0.584758996963501,
0.25,
0.22337199747562408
],
[
0.415241003036499,
0.75,
0.7766280174255371
],
[
0.38784700632095337,
0.25,
0.51200801... | {
"a": 8.0051908493042,
"b": 5.7345099449157715,
"c": 8.6422700881958,
"alpha": 90,
"beta": 114.56941986083984,
"gamma": 90
} | 11 | PbO2 | general_inorganic | false | null | 0.6955 | 0.441666 | -0.857981 | false | [
"oxide"
] | null |
mp-1180296 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.8074110150337219,
0.25,
0.014639999717473984
],
[
0.19258899986743927,
0.75,
0.9853600263595581
],
[
0.8476349711418152,
0.75,
0.5801169872283936
],
[
0.15236499905586243,
0.25,
0.41988301277160645
],
[
0.7168639898300171,
0.75,
0.35500... | {
"a": 7.451121807098389,
"b": 3.7459630966186523,
"c": 9.908387184143066,
"alpha": 90,
"beta": 102.65705108642578,
"gamma": 90
} | 11 | Mo2O7 | hard_negative | false | null | 0.036 | 0.33919 | -1.371603 | false | [
"oxide"
] | null |
mp-1181235 | [
"O",
"Gd"
] | [
64,
64,
8,
8,
8,
8
] | 6 | 2 | [
[
0.6809430122375488,
0.75,
0.7978789806365967
],
[
0.31905698776245117,
0.25,
0.20212100446224213
],
[
0.23944799602031708,
0.75,
0.9567880034446716
],
[
0.7605519890785217,
0.25,
0.04321200028061867
],
[
0.3005239963531494,
0.75,
0.440984... | {
"a": 4.184418201446533,
"b": 3.7287089824676514,
"c": 6.083060264587402,
"alpha": 90,
"beta": 104.47781372070312,
"gamma": 90
} | 11 | GdO2 | hard_negative | false | null | 0 | 0.143489 | -3.102687 | true | [
"oxide",
"metallic"
] | null |
mp-1182516 | [
"Co",
"Mo"
] | [
27,
27,
27,
27,
42,
42,
42,
42,
42,
42
] | 10 | 2 | [
[
0.8760489821434021,
0.25,
0.9088929891586304
],
[
0.1239510029554367,
0.75,
0.09110700339078903
],
[
0.32843801379203796,
0.75,
0.48190900683403015
],
[
0.6715620160102844,
0.25,
0.5180910229682922
],
[
0.2756980061531067,
0.25,
0.7214450... | {
"a": 4.831380844116211,
"b": 4.298489093780518,
"c": 7.01771354675293,
"alpha": 90,
"beta": 107.53042602539062,
"gamma": 90
} | 11 | Co2Mo3 | hard_negative | false | null | 0 | 0.227872 | 0.227872 | true | [
"metallic"
] | null |
mp-1185167 | [
"P",
"La"
] | [
57,
57,
57,
57,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
0.9072549939155579,
0.75,
0.048385001718997955
],
[
0.09274499863386154,
0.25,
0.9516149759292603
],
[
0.87220698595047,
0.75,
0.5220419764518738
],
[
0.12779299914836884,
0.25,
0.47795799374580383
],
[
0.5453220009803772,
0.4139559864997864,... | {
"a": 5.643077850341797,
"b": 9.734110832214355,
"c": 9.6730375289917,
"alpha": 90,
"beta": 106.71659088134766,
"gamma": 90
} | 11 | LaP5 | general_inorganic | false | null | 0.1148 | 0.000388 | -0.678188 | false | null | null |
mp-1187848 | [
"Co",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
27,
27
] | 8 | 2 | [
[
0.31183499097824097,
0.25,
0.5908095240592957
],
[
0.8966699838638306,
0.25,
0.18168050050735474
],
[
0.33030399680137634,
0.25,
0.1661594957113266
],
[
0.688165009021759,
0.75,
0.40919050574302673
],
[
0.10333000123500824,
0.75,
0.818319... | {
"a": 8.408470153808594,
"b": 3.0832386016845703,
"c": 8.93044662475586,
"alpha": 90,
"beta": 110.26958465576172,
"gamma": 90
} | 11 | Tl3Co | hard_negative | false | null | 0 | 0.509697 | 0.509697 | true | [
"metallic"
] | null |
mp-1189177 | [
"P",
"S"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.24614806473255157,
0.8863075971603394,
0.2692630887031555
],
[
0.7538519501686096,
0.38630759716033936,
0.7307369112968445
],
[
0.7538519501686096,
0.11369240283966064,
0.7307369112968445
],
[
0.24614806473255157,
0.6136924028396606,
0.2692630887031555... | {
"a": 6.774852275848389,
"b": 10.801004409790039,
"c": 7.056003570556641,
"alpha": 90,
"beta": 90.89221954345703,
"gamma": 90
} | 11 | P2S3 | general_inorganic | false | null | 2.2929 | 0.01419 | -0.195227 | false | [
"sulfide"
] | null |
mp-1189696 | [
"Si",
"Ir"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77,
77,
77,
77,
77
] | 18 | 2 | [
[
0.3571619987487793,
0.25,
0.36291998624801636
],
[
0.6428380012512207,
0.75,
0.6370800137519836
],
[
0.1095379963517189,
0.25,
0.5758470296859741
],
[
0.8904619812965393,
0.75,
0.42415300011634827
],
[
0.5277979969978333,
0.25,
0.77537798... | {
"a": 5.943352222442627,
"b": 3.65278697013855,
"c": 12.451424598693848,
"alpha": 90,
"beta": 100.03414916992188,
"gamma": 90
} | 11 | Si5Ir4 | hard_negative | false | null | 0 | 0.028298 | -0.692318 | true | [
"metallic"
] | null |
mp-1189810 | [
"Mo",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
42,
42,
42,
42
] | 16 | 2 | [
[
0.15833300352096558,
0.25,
0.5223605036735535
],
[
0.8416669964790344,
0.75,
0.47763949632644653
],
[
0.16211600601673126,
0.75,
0.3175944983959198
],
[
0.8378840088844299,
0.25,
0.6824054718017578
],
[
0.20018799602985382,
0.25,
0.137666... | {
"a": 7.372469902038574,
"b": 4.915257930755615,
"c": 12.313169479370117,
"alpha": 90,
"beta": 99.196044921875,
"gamma": 90
} | 11 | Bi3Mo | hard_negative | false | null | 0 | 0.338744 | 0.338744 | true | [
"metallic"
] | null |
mp-1190583 | [
"S",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.47606807947158813,
0.25,
0.11691369116306305
],
[
0.5239319205284119,
0.75,
0.8830863237380981
],
[
0.8900267481803894,
0.75,
0.20573824644088745
],
[
0.1099732518196106,
0.25,
0.7942617535591125
],
[
0.15793463587760925,
0.25,
0.459518... | {
"a": 9.798395156860352,
"b": 3.378436803817749,
"c": 15.080961227416992,
"alpha": 90,
"beta": 108.451171875,
"gamma": 90
} | 11 | NbS3 | hard_negative | false | null | 0 | 0 | -1.149458 | true | [
"sulfide",
"metallic"
] | null |
mp-1190719 | [
"Mo",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
42,
42,
42,
42,
42,
42
] | 22 | 2 | [
[
0.1644899994134903,
0.25,
0.5153679847717285
],
[
0.8355100154876709,
0.75,
0.4846319854259491
],
[
0.1452610045671463,
0.75,
0.3651140034198761
],
[
0.8547390103340149,
0.25,
0.6348860263824463
],
[
0.1728380024433136,
0.25,
0.2352350056... | {
"a": 7.318772792816162,
"b": 4.901327133178711,
"c": 17.149179458618164,
"alpha": 90,
"beta": 102.06507110595703,
"gamma": 90
} | 11 | Bi8Mo3 | hard_negative | false | null | 0 | 0.355573 | 0.355573 | true | [
"metallic"
] | null |
mp-1191680 | [
"Se",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.4670942425727844,
0.25,
0.1160368025302887
],
[
0.5329057574272156,
0.75,
0.8839632272720337
],
[
0.8846046924591064,
0.75,
0.20714734494686127
],
[
0.11539532989263535,
0.25,
0.7928526401519775
],
[
0.16064263880252838,
0.25,
0.4601463... | {
"a": 10.300787925720215,
"b": 3.507230758666992,
"c": 15.834285736083984,
"alpha": 90,
"beta": 108.85822296142578,
"gamma": 90
} | 11 | TaSe3 | hard_negative | false | null | 0 | 0.012765 | -0.73019 | true | [
"metallic"
] | null |
mp-1192532 | [
"H",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 2 | [
[
0.45570001006126404,
0.25,
0.5848559737205505
],
[
0.5443000197410583,
0.75,
0.4151439964771271
],
[
0.6811910271644592,
0.3874810039997101,
0.714057981967926
],
[
0.31880900263786316,
0.8874809741973877,
0.2859419882297516
],
[
0.318809002637863... | {
"a": 5.311044216156006,
"b": 13.887445449829102,
"c": 7.431147575378418,
"alpha": 90,
"beta": 100.55323791503906,
"gamma": 90
} | 11 | SiH2 | general_inorganic | false | null | 4.0154 | 0.040251 | 0.033403 | false | null | null |
mp-1192606 | [
"Se",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.5373870134353638,
0.25,
0.263060986995697
],
[
0.46261298656463623,
0.75,
0.736939013004303
],
[
0.7647070288658142,
0.75,
0.042862001806497574
],
[
0.23529300093650818,
0.25,
0.9571380019187927
],
[
0.615772008895874,
0.25,
0.947715997... | {
"a": 15.480746269226074,
"b": 3.458153009414673,
"c": 20.65000343322754,
"alpha": 90,
"beta": 100.71720123291016,
"gamma": 90
} | 11 | NbSe3 | hard_negative | false | null | 0 | 0.341326 | -0.422639 | true | [
"metallic"
] | null |
mp-1192955 | [
"Se",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 26 | 2 | [
[
0.4710827171802521,
0.75,
0.273550420999527
],
[
0.3283720016479492,
0.75,
0.46693503856658936
],
[
0.9824635982513428,
0.25,
0.39606529474258423
],
[
0.647335946559906,
0.75,
0.9531551599502563
],
[
0.930878221988678,
0.25,
0.87433564662... | {
"a": 9.522098541259766,
"b": 4.091086387634277,
"c": 17.93906021118164,
"alpha": 90,
"beta": 100.7923583984375,
"gamma": 90
} | 11 | In6Se7 | general_inorganic | false | null | 0.4608 | 0.04084 | -0.639718 | false | null | null |
mp-1193944 | [
"S",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.8761216402053833,
0.25,
0.0701054036617279
],
[
0.1238783523440361,
0.75,
0.9298946261405945
],
[
0.8125216960906982,
0.25,
0.7790019512176514
],
[
0.18747830390930176,
0.75,
0.22099801898002625
],
[
0.811264157295227,
0.25,
0.479185014... | {
"a": 10.021175384521484,
"b": 3.9523227214813232,
"c": 17.416553497314453,
"alpha": 90,
"beta": 98.63741302490234,
"gamma": 90
} | 11 | Tm2S3 | general_inorganic | false | null | 1.4546 | 0.015201 | -2.365856 | false | [
"sulfide"
] | null |
mp-1195735 | [
"As",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 40 | 2 | [
[
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0
],
[
0,
0.5,
0
],
[
0.9897609949111938,
0.75,
0.9938169717788696
],
[
0.01023900043219328,
0.25,
0.006182999815791845
],
[
0.4928950071334839,
0.8743590116500854,
0.9942129850387573
],
[
0.5071049928665161,
0.374359011... | {
"a": 7.066542148590088,
"b": 16.353336334228516,
"c": 10.79690170288086,
"alpha": 90,
"beta": 102.21952819824219,
"gamma": 90
} | 11 | Te3As2 | general_inorganic | false | null | 0.6992 | 0.012625 | 0.011116 | false | null | null |
mp-1199016 | [
"Ga",
"Pt"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
78,
78,
78
] | 48 | 2 | [
[
0.6892300248146057,
0.6645470261573792,
0.9211810231208801
],
[
0.3107700049877167,
0.16454699635505676,
0.07881899923086166
],
[
0.3107700049877167,
0.33545300364494324,
0.07881899923086166
],
[
0.6892300248146057,
0.8354529738426208,
0.9211810231208801... | {
"a": 6.490883827209473,
"b": 15.836817741394043,
"c": 9.051961898803711,
"alpha": 90,
"beta": 110.04508972167969,
"gamma": 90
} | 11 | Ga5Pt | hard_negative | false | null | 0 | 0 | -0.305707 | true | [
"metallic"
] | null |
mp-1206243 | [
"O",
"Ho"
] | [
67,
67,
8,
8,
8,
8
] | 6 | 2 | [
[
0.8286949992179871,
0.75,
0.18644900619983673
],
[
0.17130500078201294,
0.25,
0.8135510087013245
],
[
0.1825300008058548,
0.75,
0.5521289706230164
],
[
0.8174700140953064,
0.25,
0.44787099957466125
],
[
0.2643119990825653,
0.75,
0.0427509... | {
"a": 4.174336910247803,
"b": 3.649203062057495,
"c": 6.163939476013184,
"alpha": 90,
"beta": 106.91620635986328,
"gamma": 90
} | 11 | HoO2 | hard_negative | false | null | 0 | 0.177727 | -3.178573 | true | [
"oxide",
"metallic"
] | null |
mp-1206244 | [
"O",
"Lu"
] | [
71,
71,
8,
8,
8,
8
] | 6 | 2 | [
[
0.830797016620636,
0.75,
0.18459899723529816
],
[
0.1692029982805252,
0.25,
0.815401017665863
],
[
0.18461400270462036,
0.75,
0.5538949966430664
],
[
0.8153859972953796,
0.25,
0.4461050033569336
],
[
0.26864200830459595,
0.75,
0.048303999... | {
"a": 4.128943920135498,
"b": 3.545130968093872,
"c": 6.0205512046813965,
"alpha": 90,
"beta": 108.19641876220703,
"gamma": 90
} | 11 | LuO2 | hard_negative | false | null | 0 | 0.192414 | -3.244072 | true | [
"oxide",
"metallic"
] | null |
mp-1206313 | [
"O",
"Tm"
] | [
69,
69,
8,
8,
8,
8
] | 6 | 2 | [
[
0.8302680253982544,
0.75,
0.18554499745368958
],
[
0.169732004404068,
0.25,
0.814454972743988
],
[
0.18406899273395538,
0.75,
0.5535190105438232
],
[
0.8159310221672058,
0.25,
0.44648098945617676
],
[
0.26690998673439026,
0.75,
0.04752400... | {
"a": 4.1481099128723145,
"b": 3.5794858932495117,
"c": 6.066263198852539,
"alpha": 90,
"beta": 107.57870483398438,
"gamma": 90
} | 11 | TmO2 | hard_negative | false | null | 0 | 0.183882 | -3.224512 | true | [
"oxide",
"metallic"
] | null |
mp-1206338 | [
"O",
"Er"
] | [
68,
68,
8,
8,
8,
8
] | 6 | 2 | [
[
0.8289120197296143,
0.75,
0.18579399585723877
],
[
0.17108799517154694,
0.25,
0.8142060041427612
],
[
0.18251200020313263,
0.75,
0.5531269907951355
],
[
0.8174880146980286,
0.25,
0.4468730092048645
],
[
0.2668739855289459,
0.75,
0.0476050... | {
"a": 4.157217979431152,
"b": 3.60772705078125,
"c": 6.106328964233398,
"alpha": 90,
"beta": 107.32842254638672,
"gamma": 90
} | 11 | ErO2 | hard_negative | false | null | 0 | 0.181173 | -3.199739 | true | [
"oxide",
"metallic"
] | null |
mp-1206559 | [
"O",
"La"
] | [
57,
57,
8,
8,
8,
8
] | 6 | 2 | [
[
0.19530099630355835,
0.25,
0.8005399703979492
],
[
0.8046990036964417,
0.75,
0.1994599997997284
],
[
0.826911985874176,
0.25,
0.45449098944664
],
[
0.17308799922466278,
0.75,
0.5455089807510376
],
[
0.7445799708366394,
0.25,
0.96914201974... | {
"a": 4.307106018066406,
"b": 3.934101104736328,
"c": 6.36385440826416,
"alpha": 90,
"beta": 99.94316864013672,
"gamma": 90
} | 11 | LaO2 | hard_negative | false | null | 0 | 0.140033 | -3.089907 | true | [
"oxide",
"metallic"
] | null |
mp-1206610 | [
"O",
"Y"
] | [
39,
39,
8,
8,
8,
8
] | 6 | 2 | [
[
0.8298602104187012,
0.75,
0.18406975269317627
],
[
0.17013980448246002,
0.25,
0.8159302473068237
],
[
0.1814640760421753,
0.75,
0.5529395341873169
],
[
0.8185359239578247,
0.25,
0.4470604658126831
],
[
0.26758918166160583,
0.75,
0.0472488... | {
"a": 4.187804698944092,
"b": 3.6106183528900146,
"c": 6.181614875793457,
"alpha": 90,
"beta": 107.4203872680664,
"gamma": 90
} | 11 | YO2 | hard_negative | false | null | 0 | 0.182355 | -3.112539 | true | [
"oxide",
"metallic"
] | null |
mp-1206677 | [
"O",
"Rb"
] | [
37,
37,
8,
8
] | 4 | 2 | [
[
0.735647976398468,
0.25,
0.2507160007953644
],
[
0.2643519937992096,
0.75,
0.749284029006958
],
[
0.7679179906845093,
0.25,
0.7534970045089722
],
[
0.23208199441432953,
0.75,
0.24650299549102783
]
] | {
"a": 4.0576581954956055,
"b": 4.3276519775390625,
"c": 5.895589828491211,
"alpha": 90,
"beta": 96.51294708251953,
"gamma": 90
} | 11 | Rb2O2 | hard_negative | false | null | 0 | 0.30108 | -0.931914 | true | [
"oxide",
"metallic"
] | null |
mp-1206731 | [
"O",
"Dy"
] | [
66,
66,
8,
8,
8,
8
] | 6 | 2 | [
[
0.8289499878883362,
0.75,
0.18655100464820862
],
[
0.17104999721050262,
0.25,
0.8134490251541138
],
[
0.18304499983787537,
0.75,
0.552386999130249
],
[
0.8169549703598022,
0.25,
0.447613000869751
],
[
0.2652919888496399,
0.75,
0.043763998... | {
"a": 4.1898322105407715,
"b": 3.654871940612793,
"c": 6.189889907836914,
"alpha": 90,
"beta": 107.10177612304688,
"gamma": 90
} | 11 | DyO2 | hard_negative | false | null | 0 | 0.173338 | -3.1642 | true | [
"oxide",
"metallic"
] | null |
mp-1208933 | [
"Sb",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
0.6690929532051086,
0.25,
0.4216139614582062
],
[
0.33090707659721375,
0.75,
0.5783860683441162
],
[
0.3930150270462036,
0.25,
0.2281198352575302
],
[
0.6069849729537964,
0.75,
0.7718801498413086
],
[
0.9505923986434937,
0.25,
0.633086740... | {
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"b": 4.25023889541626,
"c": 15.147560119628906,
"alpha": 90,
"beta": 102.61357879638672,
"gamma": 90
} | 11 | Sm2Sb5 | hard_negative | false | null | 0 | 0.004618 | -0.805806 | true | [
"metallic"
] | null |
mp-1209498 | [
"P",
"Rb"
] | [
37,
37,
37,
37,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 48 | 2 | [
[
0.9248672127723694,
0.5284103751182556,
0.3327397108078003
],
[
0.07513278722763062,
0.471589595079422,
0.6672602891921997
],
[
0.07513278722763062,
0.028410399332642555,
0.6672602891921997
],
[
0.9248672127723694,
0.9715896248817444,
0.3327397108078003
... | {
"a": 6.712132930755615,
"b": 9.73894214630127,
"c": 18.3680362701416,
"alpha": 90,
"beta": 94.58103942871094,
"gamma": 90
} | 11 | RbP11 | general_inorganic | false | null | 0.6557 | 0.008202 | -0.122514 | false | null | null |
mp-1213127 | [
"Cl",
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] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
17,
17,
17,
17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 64 | 2 | [
[
0.5739690065383911,
0.06210299953818321,
0.1384730041027069
],
[
0.4260309934616089,
0.9378970265388489,
0.8615270256996155
],
[
0.4260309934616089,
0.5621029734611511,
0.8615270256996155
],
[
0.5739690065383911,
0.4378969967365265,
0.1384730041027069
... | {
"a": 6.637956142425537,
"b": 33.55319595336914,
"c": 6.8917083740234375,
"alpha": 90,
"beta": 93.24137878417969,
"gamma": 90
} | 11 | Ho5Cl11 | hard_negative | false | null | 0 | 0.174921 | -2.058723 | true | [
"halide",
"metallic"
] | null |
mp-1214175 | [
"I",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
53,
53,
53,
53
] | 18 | 2 | [
[
0.12811167538166046,
0.25,
0.5246983170509338
],
[
0.8718883395195007,
0.75,
0.47530168294906616
],
[
0.19561971724033356,
0.25,
0.3069653809070587
],
[
0.8043802976608276,
0.75,
0.6930346488952637
],
[
0.972775936126709,
0.25,
0.75105541... | {
"a": 11.697104454040527,
"b": 4.451711177825928,
"c": 13.383702278137207,
"alpha": 90,
"beta": 92.84397888183594,
"gamma": 90
} | 11 | Bi7I2 | hard_negative | false | null | 0 | 0.042084 | -0.184994 | true | [
"halide",
"metallic"
] | null |
mp-1219538 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 38 | 2 | [
[
0.7703499794006348,
0.36051198840141296,
0.23263999819755554
],
[
0.22965000569820404,
0.6394879817962646,
0.7673599720001221
],
[
0.7703499794006348,
0.13948799669742584,
0.23263999819755554
],
[
0.22965000569820404,
0.8605120182037354,
0.76735997200012... | {
"a": 5.610860824584961,
"b": 16.88951873779297,
"c": 5.626163005828857,
"alpha": 90,
"beta": 106.7639389038086,
"gamma": 90
} | 11 | Sb5O14 | hard_negative | false | null | 0 | 0.114905 | -1.495126 | true | [
"oxide",
"metallic"
] | null |
mp-1229215 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 58 | 2 | [
[
0.6667029857635498,
0.47533899545669556,
0.3336609899997711
],
[
0.3332970142364502,
0.5246610045433044,
0.6663389801979065
],
[
0.3332970142364502,
0.9753389954566956,
0.6663389801979065
],
[
0.6667029857635498,
0.024661000818014145,
0.3336609899997711
... | {
"a": 5.651388168334961,
"b": 22.860095977783203,
"c": 5.66263484954834,
"alpha": 90,
"beta": 119.87635803222656,
"gamma": 90
} | 11 | Al11O18 | hard_negative | false | null | 0 | 0.117661 | -3.131655 | true | [
"oxide",
"metallic"
] | null |
mp-1239169 | [
"S",
"Mo"
] | [
42,
42,
16,
16,
16,
16,
16,
16
] | 8 | 2 | [
[
0.2931250035762787,
0.75,
0.3070800006389618
],
[
0.7068750262260437,
0.25,
0.6929200291633606
],
[
0.45628300309181213,
0.25,
0.38116300106048584
],
[
0.5437170267105103,
0.75,
0.6188369989395142
],
[
0.9493719935417175,
0.75,
0.31463700... | {
"a": 6.106929779052734,
"b": 4.425168991088867,
"c": 8.062684059143066,
"alpha": 90,
"beta": 106.10199737548828,
"gamma": 90
} | 11 | MoS3 | general_inorganic | false | null | 0.7267 | 0.302932 | -0.421675 | false | [
"sulfide"
] | null |
mp-12406 | [
"S",
"U"
] | [
92,
92,
16,
16,
16,
16,
16,
16
] | 8 | 2 | [
[
0.714872419834137,
0.25,
0.8502941727638245
],
[
0.28512758016586304,
0.75,
0.14970579743385315
],
[
0.13670313358306885,
0.25,
0.3269173800945282
],
[
0.8632968664169312,
0.75,
0.6730826497077942
],
[
0.4850088655948639,
0.75,
0.67349827... | {
"a": 5.457503318786621,
"b": 3.9743435382843018,
"c": 9.315299987792969,
"alpha": 90,
"beta": 97.65369415283203,
"gamma": 90
} | 11 | US3 | hard_negative | false | null | 0 | 0 | -1.422331 | true | [
"sulfide",
"metallic"
] | null |
mp-12700 | [
"Nb",
"Pt"
] | [
41,
41,
41,
41,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0.3798869848251343,
0.75,
0.6221486330032349
],
[
0.6201130151748657,
0.25,
0.37785133719444275
],
[
0.21327932178974152,
0.75,
0.12758107483386993
],
[
0.7867206931114197,
0.25,
0.8724189400672913
],
[
0.793134868144989,
0.75,
0.87223100... | {
"a": 4.907772541046143,
"b": 5.581638813018799,
"c": 9.369996070861816,
"alpha": 90,
"beta": 100.65372467041016,
"gamma": 90
} | 11 | NbPt3 | hard_negative | false | null | 0 | 0 | -0.707492 | true | [
"metallic"
] | null |
mp-13451 | [
"Sb",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
0.39405933022499084,
0.25,
0.22888760268688202
],
[
0.6059406995773315,
0.75,
0.7711123824119568
],
[
0.6626304388046265,
0.25,
0.14476728439331055
],
[
0.33736956119537354,
0.75,
0.8552327156066895
],
[
0.6699690222740173,
0.25,
0.422092... | {
"a": 13.186980247497559,
"b": 4.213350296020508,
"c": 14.779263496398926,
"alpha": 90,
"beta": 102.44927215576172,
"gamma": 90
} | 11 | Dy2Sb5 | hard_negative | false | null | 0 | 0 | -0.77123 | true | [
"metallic"
] | null |
mp-1399 | [
"Al",
"Au"
] | [
13,
13,
13,
13,
79,
79,
79,
79
] | 8 | 2 | [
[
0.4378444254398346,
0.25,
0.1764780431985855
],
[
0.5621556043624878,
0.75,
0.8235219717025757
],
[
0.0783456414937973,
0.25,
0.6779507398605347
],
[
0.9216543436050415,
0.75,
0.32204926013946533
],
[
0.6889162063598633,
0.25,
0.514750897... | {
"a": 6.269408226013184,
"b": 3.5031936168670654,
"c": 6.269842147827148,
"alpha": 90,
"beta": 91.51814270019531,
"gamma": 90
} | 11 | AlAu | hard_negative | false | null | 0 | 0 | -0.422981 | true | [
"metallic"
] | null |
mp-1446045 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.998403012752533,
0.49529001116752625,
0.2502489984035492
],
[
0.998403012752533,
0.00471000000834465,
0.2502489984035492
],
[
0.001597000053152442,
0.5047100186347961,
0.7497509717941284
],
[
0.001597000053152442,
0.9952899813652039,
0.7497509717941284... | {
"a": 5.243566989898682,
"b": 10.764665603637695,
"c": 5.877552509307861,
"alpha": 90,
"beta": 92.85016632080078,
"gamma": 90
} | 11 | VO2 | general_inorganic | false | null | 1.0737 | 0.1793 | -2.343168 | false | [
"oxide"
] | null |
mp-1545417 | [
"I",
"Ce"
] | [
58,
58,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.2648262679576874,
0.75,
0.5158798098564148
],
[
0.7351737022399902,
0.25,
0.4841201901435852
],
[
0.6486910581588745,
0.9326093792915344,
0.2973712682723999
],
[
0.3513089716434479,
0.06739062070846558,
0.7026287317276001
],
[
0.351308971643447... | {
"a": 4.394117832183838,
"b": 10.13136100769043,
"c": 7.607862949371338,
"alpha": 90,
"beta": 106.69901275634766,
"gamma": 90
} | 11 | CeI3 | general_inorganic | false | null | 0.7359 | 0 | -1.718154 | false | [
"halide"
] | null |
mp-15622 | [
"Se",
"Hf"
] | [
72,
72,
34,
34,
34,
34,
34,
34
] | 8 | 2 | [
[
0.7151979804039001,
0.25,
0.34689047932624817
],
[
0.28480201959609985,
0.75,
0.6531094908714294
],
[
0.10855375975370407,
0.25,
0.8223361372947693
],
[
0.8914462327957153,
0.75,
0.17766384780406952
],
[
0.7622478604316711,
0.75,
0.552035... | {
"a": 5.4536452293396,
"b": 3.734894275665283,
"c": 9.635971069335938,
"alpha": 90,
"beta": 97.45849609375,
"gamma": 90
} | 11 | HfSe3 | general_inorganic | false | null | 0.3171 | 0.004062 | -1.169648 | false | null | null |
mp-1627 | [
"S",
"Mo"
] | [
42,
42,
42,
42,
16,
16,
16,
16,
16,
16
] | 10 | 2 | [
[
0.6874719858169556,
0.25,
0.9908789992332458
],
[
0.31252801418304443,
0.75,
0.009120999835431576
],
[
0.8925349712371826,
0.25,
0.3735859990119934
],
[
0.107464998960495,
0.75,
0.6264140009880066
],
[
0.4932740032672882,
0.25,
0.19646699... | {
"a": 6.170363903045654,
"b": 3.2098569869995117,
"c": 8.70627212524414,
"alpha": 90,
"beta": 102.95757293701172,
"gamma": 90
} | 11 | Mo2S3 | hard_negative | false | null | 0 | 0.095541 | -0.773988 | true | [
"sulfide",
"metallic"
] | null |
mp-1683 | [
"Se",
"Zr"
] | [
40,
40,
34,
34,
34,
34,
34,
34
] | 8 | 2 | [
[
0.7144533395767212,
0.75,
0.3467908203601837
],
[
0.2855466604232788,
0.25,
0.6532092094421387
],
[
0.8864358067512512,
0.25,
0.17577962577342987
],
[
0.11356420814990997,
0.75,
0.8242203593254089
],
[
0.4591328501701355,
0.25,
0.17838263... | {
"a": 5.480367183685303,
"b": 3.7799487113952637,
"c": 9.711670875549316,
"alpha": 90,
"beta": 97.60713958740234,
"gamma": 90
} | 11 | ZrSe3 | general_inorganic | false | null | 0.3979 | 0 | -1.236771 | false | null | null |
mp-1707 | [
"N",
"Ba"
] | [
56,
56,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
[
0.17061248421669006,
0.75,
0.21736347675323486
],
[
0.8293874859809875,
0.25,
0.7826365232467651
],
[
0.706876814365387,
0.75,
0.3337748944759369
],
[
0.29312318563461304,
0.25,
0.6662251353263855
],
[
0.860270082950592,
0.25,
0.096290297... | {
"a": 5.474178791046143,
"b": 4.410205364227295,
"c": 9.66030502319336,
"alpha": 90,
"beta": 99.24314880371094,
"gamma": 90
} | 11 | BaN6 | general_inorganic | false | null | 3.8146 | 0.139282 | -0.182876 | false | null | null |
mp-2050029 | [
"Cl",
"Eu"
] | [
63,
63,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.16355237364768982,
0.25,
0.8286871910095215
],
[
0.8364475965499878,
0.75,
0.17131279408931732
],
[
0.11714158207178116,
0.25,
0.19550102949142456
],
[
0.5880529880523682,
0.25,
0.896442174911499
],
[
0.19894975423812866,
0.75,
0.586556... | {
"a": 7.3849568367004395,
"b": 4.22980260848999,
"c": 7.474142551422119,
"alpha": 90,
"beta": 118.98561096191406,
"gamma": 90
} | 11 | EuCl3 | hard_negative | false | null | 0.0258 | 0.000271 | -2.125389 | false | [
"halide"
] | null |
mp-2050200 | [
"V",
"I"
] | [
23,
23,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.16556203365325928,
0.25,
0.33492204546928406
],
[
0.8344379663467407,
0.75,
0.6650779843330383
],
[
0.2780166566371918,
0.75,
0.5549029111862183
],
[
0.27968427538871765,
0.75,
0.21586859226226807
],
[
0.9370070695877075,
0.75,
0.215552... | {
"a": 10.428872108459473,
"b": 3.6905932426452637,
"c": 10.792969703674316,
"alpha": 90,
"beta": 117.91085815429688,
"gamma": 90
} | 11 | VI3 | general_inorganic | false | null | 0.4114 | 0.074609 | -0.575031 | false | [
"halide"
] | null |
mp-2050241 | [
"F",
"Sr"
] | [
38,
38,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.22578446567058563,
0.75,
0.2781470715999603
],
[
0.7742155194282532,
0.25,
0.7218529582023621
],
[
0.7463222742080688,
0.75,
0.47239482402801514
],
[
0.25367769598960876,
0.25,
0.5276051759719849
],
[
0.07722175866365433,
0.75,
0.874458... | {
"a": 4.120333194732666,
"b": 4.2301483154296875,
"c": 6.348754405975342,
"alpha": 90,
"beta": 94.01052856445312,
"gamma": 90
} | 11 | SrF3 | hard_negative | false | null | 0 | 0.0806 | -3.076009 | true | [
"halide",
"metallic"
] | null |
mp-2089 | [
"Zr",
"Te"
] | [
40,
40,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
0.7140185832977295,
0.25,
0.3404918611049652
],
[
0.2859814167022705,
0.75,
0.6595081090927124
],
[
0.44178029894828796,
0.75,
0.1785435676574707
],
[
0.7625243067741394,
0.75,
0.5510318279266357
],
[
0.5582196712493896,
0.25,
0.821456432... | {
"a": 5.9552106857299805,
"b": 4.016942024230957,
"c": 10.4775972366333,
"alpha": 90,
"beta": 97.45526123046875,
"gamma": 90
} | 11 | ZrTe3 | hard_negative | false | null | 0 | 0.002801 | -0.823263 | true | [
"metallic"
] | null |
mp-2196 | [
"Sb",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 18 | 2 | [
[
0.9424703121185303,
0.25,
0.23270303010940552
],
[
0.05752971023321152,
0.75,
0.7672969698905945
],
[
0.2902686595916748,
0.25,
0.5565428733825684
],
[
0.7097313404083252,
0.75,
0.44345712661743164
],
[
0.6253460049629211,
0.25,
0.9165933... | {
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"b": 4.428662300109863,
"c": 12.693525314331055,
"alpha": 90,
"beta": 101.41345977783203,
"gamma": 90
} | 11 | BaSb2 | hard_negative | false | null | 0 | 0.000763 | -0.84928 | true | [
"metallic"
] | null |
mp-2234 | [
"S",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.8761456608772278,
0.75,
0.5699692368507385
],
[
0.12385430932044983,
0.25,
0.43003079295158386
],
[
0.45110681653022766,
0.75,
0.8854228854179382
],
[
0.54889315366745,
0.25,
0.11457709223031998
],
[
0.8113962411880493,
0.75,
0.97945344... | {
"a": 10.07155990600586,
"b": 3.9732112884521484,
"c": 17.48119354248047,
"alpha": 90,
"beta": 98.6424560546875,
"gamma": 90
} | 11 | Er2S3 | general_inorganic | false | null | 1.4691 | 0 | -2.366189 | false | [
"sulfide"
] | null |
mp-22854 | [
"I",
"Pr"
] | [
59,
59,
59,
59,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 14 | 2 | [
[
0.10062676668167114,
0.75,
0.1535874754190445
],
[
0.8993732333183289,
0.25,
0.8464125394821167
],
[
0.5852004289627075,
0.75,
0.6581715941429138
],
[
0.4147995710372925,
0.25,
0.3418284058570862
],
[
0.6475393772125244,
0.75,
0.282544791... | {
"a": 9.020968437194824,
"b": 4.377362251281738,
"c": 14.801441192626953,
"alpha": 90,
"beta": 92.33345794677734,
"gamma": 90
} | 11 | Pr2I5 | general_inorganic | false | null | 0.1283 | 0 | -1.678733 | false | [
"halide"
] | null |
mp-2309 | [
"S",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
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0.25,
0.9970474243164062
],
[
0.1824042648077011,
0.75,
0.002952550072222948
],
[
0.45669907331466675,
0.25,
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],
[
0.5433009266853333,
0.75,
0.19013769924640656
],
[
0.06749652326107025,
0.25,
0.66808... | {
"a": 10.86108112335205,
"b": 3.870666742324829,
"c": 11.11103343963623,
"alpha": 90,
"beta": 108.92890167236328,
"gamma": 90
} | 11 | Tm2S3 | general_inorganic | false | null | 1.1832 | 0.022181 | -2.358876 | false | [
"sulfide"
] | null |
mp-23169 | [
"Br",
"Pr"
] | [
59,
59,
59,
59,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 14 | 2 | [
[
0.07940006256103516,
0.25,
0.8402607440948486
],
[
0.9205999374389648,
0.75,
0.15973924100399017
],
[
0.5762097239494324,
0.25,
0.34100282192230225
],
[
0.42379024624824524,
0.75,
0.6589971780776978
],
[
0.6648710370063782,
0.25,
0.726761... | {
"a": 7.936518669128418,
"b": 4.205187797546387,
"c": 13.497023582458496,
"alpha": 90,
"beta": 90.31221771240234,
"gamma": 90
} | 11 | Pr2Br5 | general_inorganic | false | null | 0.2817 | 0 | -2.226461 | false | [
"halide"
] | null |
mp-2330 | [
"Se",
"Nb"
] | [
41,
41,
41,
41,
34,
34,
34,
34,
34,
34
] | 10 | 2 | [
[
0.8857179880142212,
0.25,
0.36574864387512207
],
[
0.11428198963403702,
0.75,
0.6342513561248779
],
[
0.6781310439109802,
0.25,
0.9976723194122314
],
[
0.3218689262866974,
0.75,
0.0023276701103895903
],
[
0.270082950592041,
0.25,
0.487828... | {
"a": 6.629969596862793,
"b": 3.4795618057250977,
"c": 9.300992012023926,
"alpha": 90,
"beta": 104.0746078491211,
"gamma": 90
} | 11 | Nb2Se3 | hard_negative | false | null | 0 | 0.035002 | -0.974626 | true | [
"metallic"
] | null |
mp-27561 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
8,
8,
8,
8
] | 22 | 2 | [
[
0.2737734317779541,
0.8870163559913635,
0.5452550053596497
],
[
0.7262265682220459,
0.3870163559913635,
0.45474502444267273
],
[
0.7262265682220459,
0.11298363655805588,
0.45474502444267273
],
[
0.2737734317779541,
0.6129836440086365,
0.5452550053596497
... | {
"a": 8.427252769470215,
"b": 14.279024124145508,
"c": 11.774101257324219,
"alpha": 90,
"beta": 105.54071044921875,
"gamma": 90
} | 11 | Rb9O2 | hard_negative | false | null | 0 | 0 | -0.65788 | true | [
"oxide",
"metallic"
] | null |
mp-2766475 | [
"Mn",
"Ir"
] | [
25,
25,
25,
25,
25,
25,
77,
77
] | 8 | 2 | [
[
0.8386813998222351,
0.25,
0.17243409156799316
],
[
0.8348398208618164,
0.25,
0.6599557399749756
],
[
0.33408233523368835,
0.25,
0.16082622110843658
],
[
0.1613186150789261,
0.75,
0.8275659084320068
],
[
0.1651601791381836,
0.75,
0.3400442... | {
"a": 5.313410758972168,
"b": 4.365945339202881,
"c": 5.3728461265563965,
"alpha": 90,
"beta": 118.97909545898438,
"gamma": 90
} | 11 | Mn3Ir | hard_negative | false | null | 0 | 0.089331 | -0.34604 | true | [
"metallic"
] | null |
mp-27684 | [
"O",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.571564793586731,
0.25,
0.3917539715766907
],
[
0.42843517661094666,
0.75,
0.6082460284233093
],
[
0.922264575958252,
0.75,
0.6278800368309021
],
[
0.07773543894290924,
0.25,
0.3721199929714203
],
[
0.6962940096855164,
0.75,
0.1540070325... | {
"a": 7.7467145919799805,
"b": 3.502915382385254,
"c": 11.064960479736328,
"alpha": 90,
"beta": 109.2496337890625,
"gamma": 90
} | 11 | Tl4O3 | general_inorganic | false | null | 1.0992 | 0 | -0.932556 | false | [
"oxide"
] | null |
mp-28062 | [
"F",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 36 | 2 | [
[
0.8615603446960449,
0.75,
0.9221439361572266
],
[
0.13843968510627747,
0.25,
0.07785607874393463
],
[
0.1924547553062439,
0.06034288927912712,
0.7709662318229675
],
[
0.8075452446937561,
0.5603429079055786,
0.22903378307819366
],
[
0.807545244693... | {
"a": 4.700248718261719,
"b": 10.73900318145752,
"c": 10.737865447998047,
"alpha": 90,
"beta": 95.22004699707031,
"gamma": 90
} | 11 | Sb2F7 | general_inorganic | false | null | 3.8056 | 0 | -2.679369 | false | [
"halide"
] | null |
mp-28149 | [
"I",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
53,
53,
53,
53
] | 22 | 2 | [
[
0.5051668286323547,
0.25,
0.3329765796661377
],
[
0.4948331415653229,
0.75,
0.6670234203338623
],
[
0.6127771139144897,
0.25,
0.8079260587692261
],
[
0.38722288608551025,
0.75,
0.19207392632961273
],
[
0.8052474856376648,
0.25,
0.75148952... | {
"a": 13.421549797058105,
"b": 4.46451473236084,
"c": 15.527660369873047,
"alpha": 90,
"beta": 115.05836486816406,
"gamma": 90
} | 11 | Bi9I2 | hard_negative | false | null | 0 | 0.02938 | -0.156411 | true | [
"halide",
"metallic"
] | null |
mp-28571 | [
"Br",
"La"
] | [
57,
57,
57,
57,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 14 | 2 | [
[
0.06926213949918747,
0.25,
0.8376078009605408
],
[
0.9307378530502319,
0.75,
0.16239221394062042
],
[
0.5741165280342102,
0.25,
0.3406933546066284
],
[
0.4258834719657898,
0.75,
0.6593066453933716
],
[
0.6697995066642761,
0.25,
0.72967559... | {
"a": 7.918697357177734,
"b": 4.29180383682251,
"c": 13.616944313049316,
"alpha": 90,
"beta": 90.96331024169922,
"gamma": 90
} | 11 | La2Br5 | hard_negative | false | null | 0 | 0 | -2.330987 | true | [
"halide",
"metallic"
] | null |
mp-29652 | [
"Se",
"Ta"
] | [
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 2 | [
[
0.9541833400726318,
0.75,
0.6676366329193115
],
[
0.045816678553819656,
0.25,
0.3323633372783661
],
[
0.6263914704322815,
0.75,
0.19079624116420746
],
[
0.3736085295677185,
0.25,
0.8092037439346313
],
[
0.8820439577102661,
0.75,
0.3984629... | {
"a": 10.108986854553223,
"b": 3.526648998260498,
"c": 10.750115394592285,
"alpha": 90,
"beta": 108.14838409423828,
"gamma": 90
} | 11 | TaSe3 | hard_negative | false | null | 0 | 0 | -0.742955 | true | [
"metallic"
] | null |
mp-29661 | [
"Si",
"Pt"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 22 | 2 | [
[
0.7775673270225525,
0.75,
0.5739642381668091
],
[
0.22243265807628632,
0.25,
0.4260357618331909
],
[
0.6827971935272217,
0.25,
0.7208755612373352
],
[
0.3172028362751007,
0.75,
0.2791244089603424
],
[
0.23055213689804077,
0.25,
0.66485947... | {
"a": 6.18220853805542,
"b": 3.529200315475464,
"c": 15.476520538330078,
"alpha": 90,
"beta": 93.42398834228516,
"gamma": 90
} | 11 | Si5Pt6 | hard_negative | false | null | 0 | 0 | -0.720836 | true | [
"metallic"
] | null |
mp-30282 | [
"I",
"La"
] | [
57,
57,
57,
57,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 14 | 2 | [
[
0.9068134427070618,
0.25,
0.8436499834060669
],
[
0.09318654984235764,
0.75,
0.1563500165939331
],
[
0.4174235463142395,
0.25,
0.34216511249542236
],
[
0.5825764536857605,
0.75,
0.6578348875045776
],
[
0.349921852350235,
0.25,
0.722006022... | {
"a": 8.953685760498047,
"b": 4.457949161529541,
"c": 14.850591659545898,
"alpha": 90,
"beta": 91.58629608154297,
"gamma": 90
} | 11 | La2I5 | general_inorganic | false | null | 0.1718 | 0 | -1.777882 | false | [
"halide"
] | null |
mp-30420 | [
"Sr",
"Au"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 40 | 2 | [
[
0.9427692890167236,
0.75,
0.9136013984680176
],
[
0.057230688631534576,
0.25,
0.08639858663082123
],
[
0.659809947013855,
0.75,
0.8138981461524963
],
[
0.3401900827884674,
0.25,
0.18610185384750366
],
[
0.8426032066345215,
0.75,
0.7137081... | {
"a": 6.204333782196045,
"b": 4.689162254333496,
"c": 40.73616027832031,
"alpha": 90,
"beta": 94.2392349243164,
"gamma": 90
} | 11 | SrAu | hard_negative | false | null | 0 | 0 | -0.810244 | true | [
"metallic"
] | null |
mp-30471 | [
"Ca",
"Cu"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 20 | 2 | [
[
0.34515130519866943,
0.25,
0.8715254664421082
],
[
0.6548486948013306,
0.75,
0.12847456336021423
],
[
0.5458531379699707,
0.25,
0.6713041067123413
],
[
0.4541468322277069,
0.75,
0.3286958932876587
],
[
0.24084021151065826,
0.25,
0.4722317... | {
"a": 5.787219047546387,
"b": 4.188248157501221,
"c": 19.558086395263672,
"alpha": 90,
"beta": 94.56103515625,
"gamma": 90
} | 11 | CaCu | hard_negative | false | null | 0 | 0.000139 | -0.10677 | true | [
"metallic"
] | null |
mp-30527 | [
"S",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.5224592685699463,
0.25,
0.883651077747345
],
[
0.4775407612323761,
0.75,
0.11634893715381622
],
[
0.890102207660675,
0.25,
0.203309565782547
],
[
0.10989779233932495,
0.75,
0.7966904044151306
],
[
0.8441908359527588,
0.25,
0.54138177633... | {
"a": 9.763086318969727,
"b": 3.362494707107544,
"c": 15.081158638000488,
"alpha": 90,
"beta": 108.5125961303711,
"gamma": 90
} | 11 | TaS3 | hard_negative | false | null | 0 | 0 | -1.173654 | true | [
"sulfide",
"metallic"
] | null |
mp-30768 | [
"Li",
"Sn"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0.6048803329467773,
0.25,
0.27581068873405457
],
[
0.39511963725090027,
0.75,
0.724189281463623
],
[
0.9923224449157715,
0.25,
0.8714637160301208
],
[
0.007677529938519001,
0.75,
0.12853629887104034
],
[
0.004346869885921478,
0.25,
0.3786... | {
"a": 8.504709243774414,
"b": 4.697200298309326,
"c": 9.389498710632324,
"alpha": 90,
"beta": 106.00093078613281,
"gamma": 90
} | 11 | Li7Sn3 | hard_negative | true | 14 | 0 | 0.000965 | -0.393683 | true | [
"li",
"metallic"
] | null |
mp-31103 | [
"Ni",
"Te"
] | [
28,
28,
28,
28,
28,
28,
52,
52,
52,
52
] | 10 | 2 | [
[
0.709632158279419,
0.25,
0.36732929944992065
],
[
0.29036784172058105,
0.75,
0.6326707005500793
],
[
0.9919162392616272,
0.25,
0.6276674866676331
],
[
0.008083770051598549,
0.75,
0.37233248353004456
],
[
0.006484409794211388,
0.25,
0.1248... | {
"a": 6.06989860534668,
"b": 3.7863714694976807,
"c": 7.525664329528809,
"alpha": 90,
"beta": 91.18861389160156,
"gamma": 90
} | 11 | Ni3Te2 | hard_negative | false | null | 0 | 0.003406 | -0.148927 | true | [
"metallic"
] | null |
mp-31139 | [
"Ni",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.6635238528251648,
0.25,
0.06026250123977661
],
[
0.3364761471748352,
0.75,
0.9397374987602234
],
[
0.5009027719497681,
0.25,
0.2265673726797104
],
[
0.49909719824790955,
0.75,
0.7734326124191284
],
[
0.8148706555366516,
0.25,
0.39340913... | {
"a": 5.367022514343262,
"b": 4.22323751449585,
"c": 21.102754592895508,
"alpha": 90,
"beta": 96.96273803710938,
"gamma": 90
} | 11 | TbNi | hard_negative | false | null | 0 | 0.00062 | -0.435346 | true | [
"metallic"
] | null |
mp-3216821 | [
"O",
"Yb"
] | [
70,
70,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.6989189982414246,
0.75,
0.32221153378486633
],
[
0.30108100175857544,
0.25,
0.677788496017456
],
[
0.7194960713386536,
0.75,
0.8985859155654907
],
[
0.036405034363269806,
0.75,
0.8485483527183533
],
[
0.2484470009803772,
0.75,
0.4782633... | {
"a": 3.8848822116851807,
"b": 3.660093069076538,
"c": 6.289214611053467,
"alpha": 90,
"beta": 101.77882385253906,
"gamma": 90
} | 11 | YbO3 | general_inorganic | false | null | 0.3474 | 0.169587 | -2.363323 | false | [
"oxide"
] | null |
mp-502 | [
"S",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 2 | [
[
0.2579622268676758,
0.016180740669369698,
0.610344648361206
],
[
0.7420377731323242,
0.5161807537078857,
0.38965538144111633
],
[
0.7420377731323242,
0.9838192462921143,
0.38965538144111633
],
[
0.2579622268676758,
0.48381924629211426,
0.610344648361206
... | {
"a": 7.415135383605957,
"b": 8.313252449035645,
"c": 8.127065658569336,
"alpha": 90,
"beta": 101.55306243896484,
"gamma": 90
} | 11 | As4S5 | general_inorganic | false | null | 1.997 | 0.003371 | -0.154504 | false | [
"sulfide"
] | null |
mp-510568 | [
"O",
"V"
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.2582221031188965,
0.75,
0.27551186084747314
],
[
0.7417778968811035,
0.25,
0.7244881391525269
],
[
0.8050693869590759,
0.75,
0.09724009037017822
],
[
0.19493061304092407,
0.25,
0.9027599096298218
],
[
0.2596541941165924,
0.25,
0.1912605... | {
"a": 6.287276268005371,
"b": 3.5539259910583496,
"c": 7.217418670654297,
"alpha": 90,
"beta": 90.13916778564453,
"gamma": 90
} | 11 | V2O5 | general_inorganic | false | null | 1.7022 | 0.010596 | -2.278425 | false | [
"oxide"
] | null |
mp-530033 | [
"B",
"O"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8
] | 54 | 2 | [
[
0.08316300064325333,
0.08389399945735931,
0.7903299927711487
],
[
0.6763190031051636,
0.030758000910282135,
0.6991750001907349
],
[
0.8090360164642334,
0.01526500005275011,
0.5587109923362732
],
[
0.5806779861450195,
0.5806639790534973,
0.543421983718872... | {
"a": 7.358557224273682,
"b": 5.318777084350586,
"c": 10.271965026855469,
"alpha": 90,
"beta": 92.39542388916016,
"gamma": 90
} | 11 | B8O | general_inorganic | false | null | 2.4459 | 0.022155 | -0.604168 | false | [
"oxide"
] | null |
mp-541289 | [
"S",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.811173677444458,
0.25,
0.9795035123825073
],
[
0.18882633745670319,
0.75,
0.020496489480137825
],
[
0.8756986260414124,
0.25,
0.5698028206825256
],
[
0.12430138885974884,
0.75,
0.43019717931747437
],
[
0.1702752262353897,
0.25,
0.218689... | {
"a": 10.205180168151855,
"b": 4.0335516929626465,
"c": 17.63093376159668,
"alpha": 90,
"beta": 98.6640396118164,
"gamma": 90
} | 11 | Y2S3 | general_inorganic | false | null | 1.5992 | 0 | -2.382647 | false | [
"sulfide"
] | null |
mp-555853 | [
"S",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 26 | 2 | [
[
0.18375028669834137,
0.25,
0.8116964101791382
],
[
0.06819310784339905,
0.75,
0.1224668025970459
],
[
0.9759599566459656,
0.25,
0.39661261439323425
],
[
0.6726972460746765,
0.25,
0.5314878821372986
],
[
0.02404005080461502,
0.75,
0.603387... | {
"a": 9.160654067993164,
"b": 3.9070801734924316,
"c": 17.40098762512207,
"alpha": 90,
"beta": 101.93656921386719,
"gamma": 90
} | 11 | In6S7 | general_inorganic | false | null | 0.3186 | 0.020802 | -0.685706 | false | [
"sulfide"
] | null |
mp-556859 | [
"O",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.8784469962120056,
0.25,
0.12399400025606155
],
[
0.8860399723052979,
0.25,
0.6220390200614929
],
[
0.11395999789237976,
0.75,
0.37796100974082947
],
[
0.3860180079936981,
0.25,
0.6172760128974915
],
[
0.6139820218086243,
0.75,
0.3827239... | {
"a": 6.736416816711426,
"b": 5.822096824645996,
"c": 7.428448677062988,
"alpha": 90,
"beta": 91.16842651367188,
"gamma": 90
} | 11 | HgO | general_inorganic | false | null | 1.214 | 0.000508 | -0.634549 | false | [
"oxide"
] | null |
mp-557894 | [
"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 | [
[
0.7428590059280396,
0.1826310008764267,
0.03761500120162964
],
[
0.10179600119590759,
0.3699890077114105,
0.13554100692272186
],
[
0.5963730216026306,
0.07014200091362,
0.39265498518943787
],
[
0.23793399333953857,
0.458296000957489,
0.949101984500885
... | {
"a": 7.500816822052002,
"b": 22.284912109375,
"c": 11.652325630187988,
"alpha": 90,
"beta": 94.82511138916016,
"gamma": 90
} | 11 | SiO2 | general_inorganic | false | null | 5.9287 | 0.021516 | -3.251316 | false | [
"oxide",
"silicate"
] | null |
mp-559360 | [
"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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
0.4666838049888611,
0.6704838871955872,
0.11508698016405106
],
[
0.6918156743049622,
0.5576589107513428,
0.6547068953514099
],
[
0.9215744733810425,
0.10733267664909363,
0.9750226140022278
],
[
0.40672194957733154,
0.05524976924061775,
0.669218122959137
... | {
"a": 7.4146270751953125,
"b": 19.53026580810547,
"c": 9.745927810668945,
"alpha": 90,
"beta": 98.84245300292969,
"gamma": 90
} | 11 | SiO2 | general_inorganic | false | null | 5.7962 | 0.017098 | -3.255734 | false | [
"oxide",
"silicate"
] | null |
mp-562561 | [
"O",
"Mo"
] | [
42,
42,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.6646709442138672,
0.25,
0.7049070596694946
],
[
0.3353290557861328,
0.75,
0.295092910528183
],
[
0.09219837188720703,
0.25,
0.674263060092926
],
[
0.907801628112793,
0.75,
0.325736939907074
],
[
0.5543664693832397,
0.75,
0.6297041773796... | {
"a": 3.9167511463165283,
"b": 3.6809725761413574,
"c": 7.281533241271973,
"alpha": 90,
"beta": 103.18296813964844,
"gamma": 90
} | 11 | MoO3 | general_inorganic | false | null | 1.6843 | 0.027932 | -1.89671 | false | [
"oxide"
] | null |
mp-566 | [
"P",
"Ce"
] | [
58,
58,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.4736567735671997,
0.75,
0.13535434007644653
],
[
0.5263432264328003,
0.25,
0.8646456599235535
],
[
0.20444226264953613,
0.75,
0.5783938765525818
],
[
0.7955577373504639,
0.25,
0.4216061234474182
],
[
0.1179189383983612,
0.08947528898715973,... | {
"a": 4.9838666915893555,
"b": 9.632975578308105,
"c": 5.517374515533447,
"alpha": 90,
"beta": 103.9661636352539,
"gamma": 90
} | 11 | CeP5 | hard_negative | false | null | 0 | 0 | -0.637633 | true | [
"metallic"
] | null |
mp-567638 | [
"Ta",
"Pt"
] | [
73,
73,
73,
73,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0.3787556290626526,
0.75,
0.12234698981046677
],
[
0.7877770662307739,
0.25,
0.37267258763313293
],
[
0.21222293376922607,
0.75,
0.6273273825645447
],
[
0.6212443709373474,
0.25,
0.8776530027389526
],
[
0.20727181434631348,
0.25,
0.627951... | {
"a": 4.896383285522461,
"b": 5.568665504455566,
"c": 9.336028099060059,
"alpha": 90,
"beta": 100.59400177001953,
"gamma": 90
} | 11 | TaPt3 | hard_negative | false | null | 0 | 0 | -0.707126 | true | [
"metallic"
] | null |
mp-568792 | [
"Si",
"Rh"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45
] | 18 | 2 | [
[
0.4870297610759735,
0.75,
0.9227325320243835
],
[
0.02236766926944256,
0.75,
0.8600150346755981
],
[
0.3622512221336365,
0.25,
0.36378011107444763
],
[
0.1056344285607338,
0.25,
0.5771412253379822
],
[
0.5332707166671753,
0.25,
0.77644616... | {
"a": 5.941965103149414,
"b": 3.529832124710083,
"c": 12.342631340026855,
"alpha": 90,
"beta": 100.12442779541016,
"gamma": 90
} | 11 | Si5Rh4 | hard_negative | false | null | 0 | 0 | -0.760411 | true | [
"metallic"
] | null |
mp-568927 | [
"Ag",
"I"
] | [
47,
47,
53,
53
] | 4 | 2 | [
[
0.8188629746437073,
0.75,
0.77674400806427
],
[
0.18113699555397034,
0.25,
0.22325600683689117
],
[
0.28154700994491577,
0.25,
0.741349995136261
],
[
0.7184529900550842,
0.75,
0.258650004863739
]
] | {
"a": 4.34977388381958,
"b": 4.396367073059082,
"c": 6.097108364105225,
"alpha": 90,
"beta": 91.57260131835938,
"gamma": 90
} | 11 | AgI | general_inorganic | false | null | 0.9589 | 0.105617 | -0.362143 | false | [
"halide"
] | null |
mp-569776 | [
"Ni",
"Ta"
] | [
73,
73,
73,
73,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 16 | 2 | [
[
0.6124972105026245,
0.25,
0.3781962990760803
],
[
0.3875028192996979,
0.75,
0.6218037009239197
],
[
0.7895389199256897,
0.25,
0.8724603056907654
],
[
0.2104610651731491,
0.75,
0.12753969430923462
],
[
0.7058178186416626,
0.0012763600097969174... | {
"a": 4.500483989715576,
"b": 5.0775532722473145,
"c": 8.56418514251709,
"alpha": 90,
"beta": 100.8770751953125,
"gamma": 90
} | 11 | TaNi3 | hard_negative | false | null | 0 | 0 | -0.327089 | true | [
"metallic"
] | null |
mp-570301 | [
"Br",
"Ag"
] | [
47,
47,
35,
35
] | 4 | 2 | [
[
0.20852500200271606,
0.25,
0.23988300561904907
],
[
0.7914749979972839,
0.75,
0.7601169943809509
],
[
0.7231320142745972,
0.75,
0.2554050087928772
],
[
0.27686798572540283,
0.25,
0.7445949912071228
]
] | {
"a": 4.11215877532959,
"b": 4.1547088623046875,
"c": 5.845791339874268,
"alpha": 90,
"beta": 91.1484146118164,
"gamma": 90
} | 11 | AgBr | general_inorganic | false | null | 0.699 | 0.072044 | -0.587577 | false | [
"halide"
] | null |
mp-570687 | [
"Cl",
"Ag"
] | [
47,
47,
17,
17
] | 4 | 2 | [
[
0.8159809708595276,
0.75,
0.781919002532959
],
[
0.18401899933815002,
0.25,
0.21808099746704102
],
[
0.29234200716018677,
0.25,
0.7374359965324402
],
[
0.7076579928398132,
0.75,
0.2625640034675598
]
] | {
"a": 3.9268789291381836,
"b": 4.003046989440918,
"c": 5.599418640136719,
"alpha": 90,
"beta": 95.62825012207031,
"gamma": 90
} | 11 | AgCl | general_inorganic | false | null | 0.872 | 0.01127 | -0.55717 | false | [
"halide"
] | null |
mp-570987 | [
"Al",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
13,
13,
13,
13
] | 16 | 2 | [
[
0.5063819885253906,
0.75,
0.673596978187561
],
[
0.7428730130195618,
0.25,
0.6056200265884399
],
[
0.7243030071258545,
0.25,
0.07136800140142441
],
[
0.2756969928741455,
0.75,
0.9286320209503174
],
[
0.25712698698043823,
0.75,
0.394380003... | {
"a": 6.678812026977539,
"b": 5.205151081085205,
"c": 11.856657028198242,
"alpha": 90,
"beta": 90.99726867675781,
"gamma": 90
} | 11 | Ce3Al | hard_negative | false | null | 0 | 0.010923 | -0.224513 | true | [
"metallic"
] | null |
mp-571279 | [
"Zr",
"I"
] | [
40,
40,
40,
40,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
0.3145233988761902,
0.25,
0.002815030049532652
],
[
0.8134071826934814,
0.25,
0.4969852864742279
],
[
0.6854766011238098,
0.75,
0.9971849918365479
],
[
0.18659283220767975,
0.75,
0.5030146837234497
],
[
0.3976725935935974,
0.25,
0.3948977... | {
"a": 6.9143524169921875,
"b": 3.7735049724578857,
"c": 15.630800247192383,
"alpha": 90,
"beta": 95.37380981445312,
"gamma": 90
} | 11 | ZrI2 | general_inorganic | false | null | 0.3161 | 0.000019 | -1.145334 | false | [
"halide"
] | null |
mp-572822 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.03931500017642975,
0.25,
0.7450100183486938
],
[
0.45286300778388977,
0.75,
0.09958799928426743
],
[
0.5471370220184326,
0.25,
0.9004120230674744
],
[
0.9606850147247314,
0.75,
0.25499001145362854
],
[
0.46433600783348083,
0.25,
0.06436... | {
"a": 6.16788911819458,
"b": 3.9073009490966797,
"c": 11.408408164978027,
"alpha": 90,
"beta": 92.76791381835938,
"gamma": 90
} | 11 | TiO2 | general_inorganic | false | null | 1.6966 | 0.532432 | -2.975623 | false | [
"oxide"
] | null |
mp-573815 | [
"I",
"Re"
] | [
75,
75,
75,
75,
75,
75,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0.15813684463500977,
0.75,
0.34898144006729126
],
[
0.16213290393352509,
0.8593485951423645,
0.13610577583312988
],
[
0.8378670811653137,
0.3593486249446869,
0.8638942241668701
],
[
0.8378670811653137,
0.1406513750553131,
0.8638942241668701
],
[
... | {
"a": 9.086638450622559,
"b": 11.382536888122559,
"c": 9.829047203063965,
"alpha": 90,
"beta": 108.68013000488281,
"gamma": 90
} | 11 | ReI3 | general_inorganic | false | null | 0.947 | 0 | -0.348768 | false | [
"halide"
] | null |
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