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-1188420 | [
"Al",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0.75,
0.16222286224365234,
0.48443636298179626
],
[
0.25,
0.8377771377563477,
0.5155636668205261
],
[
0.25,
0.16222286224365234,
0.01556363981217146
],
[
0.75,
0.8377771377563477,
0.9844363331794739
],
[
0.75,
0.4003069996833801,
0.167547... | {
"a": 5.573764324188232,
"b": 5.791782379150391,
"c": 11.33294677734375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | HoAl | hard_negative | false | null | 0 | 0 | -0.477974 | true | [
"metallic"
] | null |
mp-1188739 | [
"Al",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0.75,
0.1618386059999466,
0.9837934970855713
],
[
0.25,
0.8381614089012146,
0.016206519678235054
],
[
0.25,
0.1618386059999466,
0.5162065029144287
],
[
0.75,
0.8381614089012146,
0.4837934672832489
],
[
0.75,
0.40033555030822754,
0.6679899... | {
"a": 5.550103664398193,
"b": 5.770596504211426,
"c": 11.284077644348145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | ErAl | hard_negative | false | null | 0 | 0 | -0.468931 | true | [
"metallic"
] | null |
mp-1201790 | [
"P",
"Cs"
] | [
55,
55,
55,
55,
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
] | 32 | 2 | [
[
0.7868069410324097,
0.25,
0
],
[
0.21319307386875153,
0.75,
0.5
],
[
0.21319307386875153,
0.75,
0
],
[
0.7868069410324097,
0.25,
0.5
],
[
0.563817024230957,
0.838154137134552,
0.75
],
[
0.4361829459667206,
0.16184589266777039,... | {
"a": 9.300606727600098,
"b": 9.693547248840332,
"c": 9.745080947875977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | CsP7 | general_inorganic | false | null | 1.2774 | 0 | -0.246341 | false | null | null |
mp-1201920 | [
"Se",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
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,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.9675989747047424,
0.3877989947795868,
0.25
],
[
0.03240099921822548,
0.6122009754180908,
0.75
],
[
0.9675989747047424,
0.11220099776983261,
0.75
],
[
0.03240099921822548,
0.8877990245819092,
0.25
],
[
0.6496070027351379,
0.6160100102424622,... | {
"a": 10.434832572937012,
"b": 14.106465339660645,
"c": 19.727405548095703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | CsSe4 | general_inorganic | false | null | 0.9736 | 0.111411 | -0.401578 | false | null | null |
mp-1209264 | [
"Sn",
"Os"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
... | 84 | 2 | [
[
0.5590720176696777,
0.09866700321435928,
0.003421999979764223
],
[
0.44092801213264465,
0.9013329744338989,
0.9965779781341553
],
[
0.44092801213264465,
0.9013329744338989,
0.5034220218658447
],
[
0.44092801213264465,
0.5986670255661011,
0.49657800793647... | {
"a": 7.083189964294434,
"b": 14.459872245788574,
"c": 19.48516845703125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | Sn17Os4 | hard_negative | false | null | 0 | 0.024728 | 0.024728 | true | [
"metallic"
] | null |
mp-16507 | [
"Al",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0.75,
0.39549437165260315,
0.3307057321071625
],
[
0.25,
0.6045056581497192,
0.6692942380905151
],
[
0.25,
0.39549437165260315,
0.16929425299167633
],
[
0.75,
0.6045056581497192,
0.8307057619094849
],
[
0.75,
0.15868857502937317,
0.017393... | {
"a": 5.492512226104736,
"b": 5.7179341316223145,
"c": 11.133125305175781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | LuAl | hard_negative | false | null | 0 | 0 | -0.457801 | true | [
"metallic"
] | null |
mp-16721 | [
"Al",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0.25,
0.1606183648109436,
0.01639750972390175
],
[
0.75,
0.8393816351890564,
0.9836024641990662
],
[
0.75,
0.1606183648109436,
0.48360249400138855
],
[
0.25,
0.8393816351890564,
0.5163975358009338
],
[
0.25,
0.3983027935028076,
0.33136889... | {
"a": 5.5324554443359375,
"b": 5.750513553619385,
"c": 11.236072540283203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | TmAl | hard_negative | false | null | 0 | 0 | -0.47079 | true | [
"metallic"
] | null |
mp-20878 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
8,
8,
8,
8
] | 8 | 2 | [
[
0.75,
0.015336530283093452,
0.2229512333869934
],
[
0.25,
0.9846634864807129,
0.7770487666130066
],
[
0.75,
0.5153365135192871,
0.7770487666130066
],
[
0.25,
0.4846634566783905,
0.2229512333869934
],
[
0.75,
0.9049934148788452,
0.87150198... | {
"a": 4.728260040283203,
"b": 5.621147155761719,
"c": 6.101382255554199,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | PbO | general_inorganic | false | null | 2.1565 | 0.010184 | -1.459788 | false | [
"oxide"
] | null |
mp-22874 | [
"P",
"Br"
] | [
15,
15,
15,
15,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0.02324048988521099,
0.75,
0.6352312564849854
],
[
0.02324048988521099,
0.25,
0.8647687435150146
],
[
0.9767594933509827,
0.25,
0.36476877331733704
],
[
0.9767594933509827,
0.75,
0.13523122668266296
],
[
0.1752348691225052,
0.75,
0.242315... | {
"a": 5.76484489440918,
"b": 8.45586109161377,
"c": 17.404199600219727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | PBr5 | general_inorganic | false | null | 1.6183 | 0 | -0.781388 | false | [
"halide"
] | null |
mp-30718 | [
"K",
"Hg"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 48 | 2 | [
[
0.25,
0.10267464816570282,
0.5881190299987793
],
[
0.75,
0.897325336933136,
0.4118809998035431
],
[
0.75,
0.10267464816570282,
0.9118809700012207
],
[
0.25,
0.897325336933136,
0.0881190076470375
],
[
0.25,
0.991045355796814,
0.89002144336... | {
"a": 8.244388580322266,
"b": 10.139463424682617,
"c": 19.450834274291992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | K5Hg7 | hard_negative | false | null | 0 | 0 | -0.282999 | true | [
"metallic"
] | null |
mp-433 | [
"Al",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0.75,
0.0977216586470604,
0.8327198028564453
],
[
0.25,
0.9022783637046814,
0.16728022694587708
],
[
0.25,
0.0977216586470604,
0.6672801971435547
],
[
0.75,
0.9022783637046814,
0.3327197730541229
],
[
0.75,
0.33739519119262695,
0.51479023... | {
"a": 5.598060131072998,
"b": 5.810179710388184,
"c": 11.384801864624023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | DyAl | hard_negative | false | null | 0 | 0 | -0.482276 | true | [
"metallic"
] | null |
mp-505464 | [
"Te",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 60 | 2 | [
[
0.8855109810829163,
0.25,
0.5
],
[
0.11448899656534195,
0.75,
0
],
[
0.11448899656534195,
0.75,
0.5
],
[
0.8855109810829163,
0.25,
0
],
[
0.6429809927940369,
0.5257959961891174,
0.25
],
[
0.6429809927940369,
0.9742040038108826... | {
"a": 7.3953351974487305,
"b": 14.111120223999023,
"c": 23.451181411743164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | Cs2Te13 | general_inorganic | false | null | 0.7814 | 0.074483 | -0.244504 | false | null | null |
mp-510188 | [
"Ga",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 24 | 2 | [
[
0,
0.75,
0.11172635853290558
],
[
0.5,
0.25,
0.8882736563682556
],
[
0,
0.25,
0.8882736563682556
],
[
0.5,
0.75,
0.11172635853290558
],
[
0.75,
0.4739215075969696,
0.6168694496154785
],
[
0.25,
0.526078462600708,
0.3831305... | {
"a": 5.626420497894287,
"b": 8.484150886535645,
"c": 9.141617774963379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | HfGa | hard_negative | false | null | 0 | 0 | -0.578133 | true | [
"metallic"
] | null |
mp-542382 | [
"Tl",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 24 | 2 | [
[
0,
0.75,
0.6096435785293579
],
[
0.5,
0.25,
0.3903564214706421
],
[
0,
0.25,
0.3903564214706421
],
[
0.5,
0.75,
0.6096435785293579
],
[
0.75,
0.6282224059104919,
0.3106711506843567
],
[
0.25,
0.37177762389183044,
0.6893288... | {
"a": 6.586240291595459,
"b": 9.996060371398926,
"c": 10.896553993225098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | ThTl | hard_negative | false | null | 0 | 0 | -0.258797 | true | [
"metallic"
] | null |
mp-555935 | [
"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,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 36 | 2 | [
[
0.36696580052375793,
0.009210679680109024,
0.25
],
[
0.3957405984401703,
0.9048845767974854,
0.5908612012863159
],
[
0.6037712097167969,
0.7178074717521667,
0.1546674370765686
],
[
0.8957406282424927,
0.09511542320251465,
0.9091387987136841
],
[
... | {
"a": 5.620450019836426,
"b": 7.3918046951293945,
"c": 15.266983032226562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | Ta2S | hard_negative | false | null | 0 | 0.027612 | -0.766324 | true | [
"sulfide",
"metallic"
] | null |
mp-600070 | [
"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 | [
[
0.11524800211191177,
0.7267090082168579,
0.3412629961967468
],
[
0.11524800211191177,
0.7732909917831421,
0.6587370038032532
],
[
0.8847519755363464,
0.22670899331569672,
0.15873700380325317
],
[
0.8847519755363464,
0.2732909917831421,
0.8412629961967468... | {
"a": 7.007043838500977,
"b": 15.173469543457031,
"c": 17.424142837524414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | SiO2 | general_inorganic | false | null | 5.876 | 0.02305 | -3.249781 | false | [
"oxide",
"silicate"
] | null |
mp-639662 | [
"F",
"Cr"
] | [
24,
24,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.75,
0.5883060097694397,
0.7424982786178589
],
[
0.75,
0.0883060023188591,
0.2575017511844635
],
[
0.25,
0.9116939902305603,
0.7424982786178589
],
[
0.25,
0.4116939902305603,
0.2575017511844635
],
[
0.25,
0.47966983914375305,
0.469805270... | {
"a": 5.490977764129639,
"b": 7.530831813812256,
"c": 7.664139270782471,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | CrF5 | general_inorganic | false | null | 1.4475 | 0 | -2.309803 | false | [
"halide"
] | null |
mp-667371 | [
"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,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 168 | 2 | [
[
0.4349620044231415,
0.21618349850177765,
0.041464999318122864
],
[
0.9357510209083557,
0.2675524950027466,
0.7014470100402832
],
[
0.43140000104904175,
0.049495499581098557,
0.39340099692344666
],
[
0.5601609945297241,
0.5449544787406921,
0.5493260025978... | {
"a": 8.437512397766113,
"b": 12.520249366760254,
"c": 29.05548095703125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | SiO2 | general_inorganic | false | null | 5.8205 | 0.017657 | -3.255175 | false | [
"oxide",
"silicate"
] | null |
mp-672237 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
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,
... | 64 | 2 | [
[
0.22617881000041962,
0.7659943699836731,
0.12501972913742065
],
[
0.22614431381225586,
0.2296169102191925,
0.9375043511390686
],
[
0.7738211750984192,
0.2340056151151657,
0.8749802708625793
],
[
0.773871123790741,
0.7438927888870239,
0.1874815970659256
... | {
"a": 5.256375789642334,
"b": 5.652842044830322,
"c": 45.1885871887207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | PbO | general_inorganic | false | null | 1.537 | 0.000896 | -1.469077 | false | [
"oxide"
] | null |
mp-696805 | [
"H",
"S"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.17609305679798126,
0.75,
0.27916744351387024
],
[
0.8239069581031799,
0.25,
0.7208325862884521
],
[
0.17609305679798126,
0.25,
0.22083255648612976
],
[
0.8239069581031799,
0.75,
0.7791674137115479
],
[
0.19426600635051727,
0.75,
0.42911... | {
"a": 4.145853042602539,
"b": 6.63669490814209,
"c": 13.123250007629395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | H2S | general_inorganic | false | null | 4.3246 | 0 | -0.170755 | false | [
"sulfide"
] | null |
mp-864637 | [
"Al",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0.75,
0.1658516824245453,
0.5099600553512573
],
[
0.75,
0.40769994258880615,
0.8344589471817017
],
[
0.75,
0.8341482877731323,
0.009960079565644264
],
[
0.75,
0.5923000574111938,
0.33445894718170166
],
[
0.25,
0.40769994258880615,
0.66554... | {
"a": 5.751182556152344,
"b": 5.969690322875977,
"c": 11.80976390838623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | NdAl | hard_negative | false | null | 0 | 0 | -0.455379 | true | [
"metallic"
] | null |
mp-978951 | [
"Al",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0.25,
0.6651012897491455,
0.5115445852279663
],
[
0.25,
0.9070315361022949,
0.8340607285499573
],
[
0.25,
0.3348987102508545,
0.011544594541192055
],
[
0.25,
0.09296844154596329,
0.33406075835227966
],
[
0.75,
0.9070315361022949,
0.665939... | {
"a": 5.693523406982422,
"b": 5.903284072875977,
"c": 11.642047882080078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | SmAl | hard_negative | false | null | 0 | 0 | -0.46963 | true | [
"metallic"
] | null |
mp-1018648 | [
"N",
"Au"
] | [
79,
79,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.08251599967479706,
0.5662209987640381
],
[
0.5,
0.9174839854240417,
0.4337790012359619
],
[
0,
0.41748398542404175,
0.06622099876403809
],
[
0,
0.5825160145759583,
0.9337790012359619
... | {
"a": 2.9479429721832275,
"b": 5.052979946136475,
"c": 6.166825771331787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | AuN2 | hard_negative | false | null | 0 | 0.43068 | 0.43068 | true | [
"metallic"
] | null |
mp-1018672 | [
"Co",
"As"
] | [
27,
27,
33,
33,
33,
33
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.6872541308403015,
0.13472963869571686
],
[
0.5,
0.3127458691596985,
0.8652703762054443
],
[
0,
0.18725411593914032,
0.36527034640312195
],
[
0,
0.8127458691596985,
0.6347296237945557
... | {
"a": 3.099646806716919,
"b": 5.06373405456543,
"c": 5.856372833251953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CoAs2 | hard_negative | false | null | 0 | 0.019681 | -0.270437 | true | [
"metallic"
] | null |
mp-1018789 | [
"Li",
"O"
] | [
3,
3,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.6318579912185669,
0.08562300354242325
],
[
0.5,
0.3681420087814331,
0.914376974105835
],
[
0,
0.1318580061197281,
0.41437700390815735
],
[
0,
0.8681420087814331,
0.585623025894165
]... | {
"a": 2.9611010551452637,
"b": 3.985668897628784,
"c": 4.896090030670166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | LiO2 | hard_negative | true | 2 | 0 | 0.083081 | -1.042903 | true | [
"li",
"oxide",
"metallic"
] | null |
mp-1018804 | [
"S",
"Mn"
] | [
25,
25,
16,
16,
16,
16
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.6981379985809326,
0.13161799311637878
],
[
0.5,
0.3018620014190674,
0.8683819770812988
],
[
0,
0.19813799858093262,
0.3683820068836212
],
[
0,
0.8018620014190674,
0.6316180229187012
... | {
"a": 3.258033037185669,
"b": 4.681572914123535,
"c": 5.552880764007568,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | MnS2 | hard_negative | false | null | 0 | 0.033143 | -0.766361 | true | [
"sulfide",
"metallic"
] | null |
mp-1071078 | [
"Ni",
"Se"
] | [
28,
28,
34,
34,
34,
34
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.29386019706726074,
0.876898467540741
],
[
0.5,
0.7061398029327393,
0.12310153990983963
],
[
0,
0.20613980293273926,
0.37689846754074097
],
[
0,
0.7938601970672607,
0.623101532459259
... | {
"a": 3.6499061584472656,
"b": 4.892182350158691,
"c": 5.988678455352783,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | NiSe2 | hard_negative | false | null | 0 | 0.061424 | -0.258377 | true | [
"metallic"
] | null |
mp-1072088 | [
"S",
"Ti"
] | [
22,
22,
16,
16,
16,
16
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.746982991695404,
0.15553799271583557
],
[
0.5,
0.25301700830459595,
0.844461977481842
],
[
0,
0.24698300659656525,
0.34446200728416443
],
[
0,
0.753017008304596,
0.655538022518158
]... | {
"a": 3.410792112350464,
"b": 5.4358229637146,
"c": 6.13093376159668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | TiS2 | hard_negative | false | null | 0 | 0.118008 | -1.489506 | true | [
"sulfide",
"metallic"
] | null |
mp-1072956 | [
"F",
"Mg"
] | [
12,
12,
9,
9,
9,
9
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.7858319878578186,
0.17981599271297455
],
[
0.5,
0.2141679972410202,
0.8201839923858643
],
[
0,
0.2858319878578186,
0.32018399238586426
],
[
0,
0.7141680121421814,
0.6798160076141357
... | {
"a": 3.092329978942871,
"b": 4.643974781036377,
"c": 4.734952926635742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | MgF2 | general_inorganic | false | null | 6.8477 | 0.002473 | -3.821568 | false | [
"halide"
] | null |
mp-1078253 | [
"B",
"Mn"
] | [
25,
25,
5,
5,
5,
5,
5,
5,
5,
5
] | 10 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.6648415327072144,
0.8698681592941284
],
[
0.5,
0.33515846729278564,
0.13013184070587158
],
[
0,
0.16484153270721436,
0.6301318407058716
],
[
0,
0.8351584672927856,
0.3698681592941284
... | {
"a": 2.937418222427368,
"b": 4.592843055725098,
"c": 5.331736087799072,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | MnB4 | hard_negative | false | null | 0 | 0 | -0.254878 | true | [
"metallic"
] | null |
mp-1078278 | [
"B",
"Cr"
] | [
24,
24,
5,
5,
5,
5,
5,
5,
5,
5
] | 10 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.6633410453796387,
0.8681706786155701
],
[
0.5,
0.33665892481803894,
0.13182933628559113
],
[
0,
0.16334107518196106,
0.6318293213844299
],
[
0,
0.8366589546203613,
0.36817067861557007... | {
"a": 2.845675230026245,
"b": 4.706381320953369,
"c": 5.447206497192383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CrB4 | hard_negative | false | null | 0 | 0 | -0.265363 | true | [
"metallic"
] | null |
mp-1079437 | [
"B",
"Fe"
] | [
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] | 10 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.1625479757785797,
0.8729105591773987
],
[
0.5,
0.8374519944190979,
0.12708942592144012
],
[
0,
0.6625480055809021,
0.6270894408226013
],
[
0,
0.3374520242214203,
0.3729105591773987
... | {
"a": 2.9971296787261963,
"b": 4.509570121765137,
"c": 5.250470161437988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | FeB4 | hard_negative | false | null | 0 | 0.006845 | -0.170783 | true | [
"metallic"
] | null |
mp-1080200 | [
"N",
"Cr"
] | [
24,
24,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.6338300108909607,
0.08877500146627426
],
[
0.5,
0.3661699891090393,
0.9112250208854675
],
[
0,
0.1338299959897995,
0.41122499108314514
],
[
0,
0.8661699891090393,
0.5887749791145325
... | {
"a": 2.784169912338257,
"b": 3.9017860889434814,
"c": 4.809512138366699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CrN2 | hard_negative | false | null | 0 | 0.158361 | -0.341097 | true | [
"metallic"
] | null |
mp-1080202 | [
"N",
"Fe"
] | [
26,
26,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.8714140057563782,
0.40521401166915894
],
[
0,
0.6285859942436218,
0.9052140116691589
],
[
0.5,
0.12858599424362183,
0.5947859883308411
],
[
0,
0.3714140057563782,
0.09478600323200226
... | {
"a": 2.57668399810791,
"b": 3.8717100620269775,
"c": 4.629447937011719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | FeN2 | hard_negative | false | null | 0 | 0.148476 | -0.060688 | true | [
"metallic"
] | null |
mp-1080328 | [
"Se",
"Ce"
] | [
58,
58,
34,
34,
34,
34
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.7582319974899292,
0.14329299330711365
],
[
0.5,
0.2417680025100708,
0.856706976890564
],
[
0,
0.2582319974899292,
0.35670700669288635
],
[
0,
0.7417680025100708,
0.643293023109436
]... | {
"a": 4.395481109619141,
"b": 6.4697041511535645,
"c": 6.648809909820557,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CeSe2 | general_inorganic | false | null | 0.6222 | 0.14387 | -1.795258 | false | null | null |
mp-1097039 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
... | 108 | 2 | [
[
0.5,
0.5,
0.34492701292037964
],
[
0,
0,
0.15507300198078156
],
[
0.5,
0.5,
0.6550729870796204
],
[
0,
0,
0.8449270129203796
],
[
0.2085449993610382,
0.49947500228881836,
0.22569899260997772
],
[
0.7914549708366394,
0.50052499... | {
"a": 8.081548690795898,
"b": 15.315683364868164,
"c": 20.35964584350586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CrN2 | hard_negative | false | null | 0 | 0.378883 | -0.120575 | true | [
"metallic"
] | null |
mp-1101405 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
8,
8
] | 6 | 2 | [
[
0,
0.6470819711685181,
0.7239469885826111
],
[
0,
0.35291799902915955,
0.2760530114173889
],
[
0.5,
0.8529180288314819,
0.22394700348377228
],
[
0.5,
0.14708200097084045,
0.7760530114173889
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 4.381959915161133,
"b": 6.433198928833008,
"c": 6.631743907928467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Rb2O | general_inorganic | false | null | 0.3128 | 0.01621 | -1.116959 | false | [
"oxide"
] | null |
mp-1181008 | [
"O",
"In"
] | [
49,
49,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.2895210087299347,
0.3771660029888153
],
[
0,
0.2104790061712265,
0.8771659731864929
],
[
0.5,
0.7104790210723877,
0.6228340268135071
],
[
0,
0.7895209789276123,
0.12283399701118469
... | {
"a": 3.394972085952759,
"b": 4.3642988204956055,
"c": 5.2600908279418945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | InO2 | hard_negative | false | null | 0.0697 | 0.230222 | -1.431501 | false | [
"oxide"
] | null |
mp-1182858 | [
"O",
"Al"
] | [
13,
13,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.2652769982814789,
0.35547399520874023
],
[
0,
0.23472300171852112,
0.8554739952087402
],
[
0.5,
0.7347229719161987,
0.6445260047912598
],
[
0,
0.7652770280838013,
0.14452600479125977
... | {
"a": 2.9063189029693604,
"b": 4.037841796875,
"c": 4.6059088706970215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | AlO2 | general_inorganic | false | null | 0.2939 | 0.184226 | -2.671233 | false | [
"oxide"
] | null |
mp-1188665 | [
"O",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.057530999183654785,
0.17427599430084229
],
[
0.5,
0.9424690008163452,
0.8257240056991577
],
[
0,
0.5575309991836548,
0.3257240056991577
],
[
0,
0.4424690008163452,
0.6742759943008423
... | {
"a": 3.487468957901001,
"b": 4.841921806335449,
"c": 17.4908504486084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | TlO2 | hard_negative | false | null | 0 | 0.348952 | -0.568079 | true | [
"oxide",
"metallic"
] | null |
mp-1192314 | [
"Hf",
"Bi"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 24 | 2 | [
[
0,
0.33885735273361206,
0.9947816133499146
],
[
0,
0.6611426472663879,
0.005218400154262781
],
[
0.5,
0.16114266216754913,
0.49478161334991455
],
[
0.5,
0.8388573527336121,
0.5052183866500854
],
[
0.5,
0.0222651194781065,
0.75388526916503... | {
"a": 4.025208950042725,
"b": 10.233292579650879,
"c": 15.634140014648438,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | HfBi2 | hard_negative | false | null | 0 | 0.007062 | -0.143734 | true | [
"metallic"
] | null |
mp-1197374 | [
"S",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 36 | 2 | [
[
0.5,
0.6558853983879089,
0.4750944972038269
],
[
0.5,
0.34411460161209106,
0.5249055027961731
],
[
0,
0.8441146016120911,
0.9750944972038269
],
[
0,
0.15588539838790894,
0.024905510246753693
],
[
0.5,
0.5742210745811462,
0.251083254814147... | {
"a": 3.5363826751708984,
"b": 12.374797821044922,
"c": 15.363821029663086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Zr2S | hard_negative | false | null | 0 | 0 | -1.264284 | true | [
"sulfide",
"metallic"
] | null |
mp-1199529 | [
"As",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 36 | 2 | [
[
0.5,
0.6514350175857544,
0.478177011013031
],
[
0.5,
0.348565012216568,
0.521822988986969
],
[
0,
0.8485649824142456,
0.978177011013031
],
[
0,
0.1514350026845932,
0.02182300016283989
],
[
0.5,
0.5926809906959534,
0.24469800293445587
],... | {
"a": 3.6645150184631348,
"b": 12.5598783493042,
"c": 15.516045570373535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Hf2As | hard_negative | false | null | 0 | 0 | -0.80023 | true | [
"metallic"
] | null |
mp-1201934 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
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
] | 40 | 2 | [
[
0.425368994474411,
0.2645600140094757,
0.5
],
[
0.5746309757232666,
0.7354400157928467,
0.5
],
[
0.9253690242767334,
0.23544000089168549,
0
],
[
0.07463099807500839,
0.7645599842071533,
0
],
[
0.5,
0,
0.6562430262565613
],
[
0,
... | {
"a": 5.363976955413818,
"b": 10.311761856079102,
"c": 11.79956340789795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | WO4 | hard_negative | false | null | 0 | 0.524606 | -1.228083 | true | [
"oxide",
"metallic"
] | null |
mp-1203256 | [
"As",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 92 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5501959919929504,
0.9209719896316528
],
[
0.5,
0.44980400800704956,
0.07902800291776657
],
[
0,
0.050195999443531036,
0.579028010368347... | {
"a": 3.8087470531463623,
"b": 17.264619827270508,
"c": 28.48027229309082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Zr14As9 | hard_negative | false | null | 0 | 0 | -1.038719 | true | [
"metallic"
] | null |
mp-1206234 | [
"O",
"Sc"
] | [
21,
21,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.7719659805297852,
0.8691099882125854
],
[
0.5,
0.7280340194702148,
0.36910998821258545
],
[
0,
0.22803400456905365,
0.13088999688625336
],
[
0.5,
0.27196601033210754,
0.6308900117874146... | {
"a": 3.286379098892212,
"b": 4.367493152618408,
"c": 5.035962104797363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | ScO2 | general_inorganic | false | null | 0.2984 | 0.274362 | -3.032916 | false | [
"oxide"
] | null |
mp-1247899 | [
"O",
"Al"
] | [
13,
13,
13,
13,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.5,
0.5170249938964844,
0.32457301020622253
],
[
0.5,
0.4829750061035156,
0.6754270195960999
],
[
0,
0.017024999484419823,
0.17542700469493866
],
[
0,
0.9829750061035156,
0.8245729804039001
],
[
0.5,
0.8763650059700012,
0.246950000524520... | {
"a": 3.1198620796203613,
"b": 4.613777160644531,
"c": 9.563279151916504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Al2O3 | general_inorganic | false | null | 3.5091 | 0.095926 | -3.330626 | false | [
"oxide"
] | null |
mp-1285 | [
"O",
"Pt"
] | [
78,
78,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.3591906428337097,
0.26139694452285767
],
[
0,
0.6408093571662903,
0.7386030554771423
],
[
0.5,
0.14080937206745148,
0.7613969445228577
],
[
0.5,
0.8591906428337097,
0.23860307037830353
... | {
"a": 3.1568355560302734,
"b": 4.510066986083984,
"c": 4.5471625328063965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | PtO2 | general_inorganic | false | null | 0.6464 | 0 | -0.926603 | false | [
"oxide"
] | null |
mp-13076 | [
"N",
"Ir"
] | [
77,
77,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.3719229996204376,
0.9086970090866089
],
[
0.5,
0.62807697057724,
0.09130299836397171
],
[
0,
0.12807700037956238,
0.4086970090866089
],
[
0,
0.87192302942276,
0.5913029909133911
]
] | {
"a": 2.78010892868042,
"b": 4.0954790115356445,
"c": 4.9303131103515625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | IrN2 | hard_negative | false | null | 0 | 0.215777 | 0.215777 | true | [
"metallic"
] | null |
mp-1413 | [
"P",
"Ru"
] | [
15,
15,
15,
15,
44,
44
] | 6 | 2 | [
[
0.5,
0.33767640590667725,
0.8738084435462952
],
[
0.5,
0.6623235940933228,
0.12619157135486603
],
[
0,
0.16232359409332275,
0.37380844354629517
],
[
0,
0.8376764059066772,
0.6261915564537048
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0... | {
"a": 2.8975234031677246,
"b": 5.11012077331543,
"c": 5.900228023529053,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | P2Ru | general_inorganic | false | null | 0.4792 | 0 | -0.674274 | false | null | null |
mp-1522 | [
"S",
"Fe"
] | [
26,
26,
16,
16,
16,
16
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.2995928227901459,
0.8781846761703491
],
[
0.5,
0.7004072070121765,
0.12181533128023148
],
[
0,
0.20040719211101532,
0.3781846761703491
],
[
0,
0.7995927929878235,
0.6218153238296509
... | {
"a": 3.3776981830596924,
"b": 4.425624847412109,
"c": 5.396528244018555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | FeS2 | general_inorganic | false | null | 0.877 | 0 | -0.847477 | false | [
"sulfide"
] | null |
mp-1543 | [
"Ge",
"Pt"
] | [
32,
32,
32,
32,
78,
78
] | 6 | 2 | [
[
0,
0.830389678478241,
0.373195618391037
],
[
0,
0.16961035132408142,
0.6268043518066406
],
[
0.5,
0.3303896486759186,
0.12680436670780182
],
[
0.5,
0.669610321521759,
0.8731956481933594
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
... | {
"a": 2.988755464553833,
"b": 5.741121292114258,
"c": 6.221630573272705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Ge2Pt | hard_negative | false | null | 0 | 0.015905 | -0.335395 | true | [
"metallic"
] | null |
mp-1871 | [
"C",
"Fe"
] | [
26,
26,
26,
26,
6,
6
] | 6 | 2 | [
[
0.5,
0.24952499568462372,
0.15643000602722168
],
[
0.5,
0.7504749894142151,
0.8435699939727783
],
[
0,
0.2504749894142151,
0.6564300060272217
],
[
0,
0.7495250105857849,
0.3435699939727783
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
... | {
"a": 2.8235039710998535,
"b": 4.2815937995910645,
"c": 4.713542938232422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Fe2C | hard_negative | false | null | 0 | 0.060147 | 0.060147 | true | [
"metallic"
] | null |
mp-1901 | [
"O",
"Na"
] | [
11,
11,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.3884310722351074,
0.9131075143814087
],
[
0.5,
0.6115689277648926,
0.08689247071743011
],
[
0,
0.11156892776489258,
0.4131075441837311
],
[
0,
0.8884310722351074,
0.5868924856185913
... | {
"a": 3.369312286376953,
"b": 4.182843208312988,
"c": 5.570146083831787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | NaO2 | hard_negative | false | null | 0 | 0.000896 | -0.906832 | true | [
"oxide",
"metallic"
] | null |
mp-19795 | [
"S",
"In"
] | [
49,
49,
49,
49,
16,
16,
16,
16
] | 8 | 2 | [
[
0.5,
0.3742508888244629,
0.6193434000015259
],
[
0.5,
0.6257491111755371,
0.3806565999984741
],
[
0,
0.8742508888244629,
0.8806565999984741
],
[
0,
0.1257491260766983,
0.11934339255094528
],
[
0.5,
0.5387094020843506,
0.8450214266777039
... | {
"a": 3.954932451248169,
"b": 4.706970691680908,
"c": 10.651147842407227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | InS | general_inorganic | false | null | 1.3508 | 0 | -0.683357 | false | [
"sulfide"
] | null |
mp-19814 | [
"Ni",
"As"
] | [
28,
28,
33,
33,
33,
33
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.70475834608078,
0.12964190542697906
],
[
0.5,
0.29524168372154236,
0.8703581094741821
],
[
0,
0.79524165391922,
0.6296418905258179
],
[
0,
0.20475833117961884,
0.37035807967185974
]... | {
"a": 3.5641379356384277,
"b": 4.742254734039307,
"c": 5.765824794769287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | NiAs2 | hard_negative | false | null | 0 | 0 | -0.280907 | true | [
"metallic"
] | null |
mp-19880 | [
"Fe",
"Te"
] | [
26,
26,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.2243347018957138,
0.3627949059009552
],
[
0,
0.775665283203125,
0.6372051239013672
],
[
0.5,
0.2756653130054474,
0.8627948760986328
],
[
0.5,
0.724334716796875,
0.1372050940990448
]
] | {
"a": 3.8744559288024902,
"b": 5.244048118591309,
"c": 6.242769241333008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | FeTe2 | hard_negative | false | null | 0.0774 | 0 | -0.461995 | false | null | null |
mp-19895 | [
"Ni",
"Sb"
] | [
28,
28,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.21630020439624786,
0.35991641879081726
],
[
0,
0.7836998105049133,
0.6400835514068604
],
[
0.5,
0.7163001894950867,
0.14008356630802155
],
[
0.5,
0.28369978070259094,
0.8599164485931396... | {
"a": 3.813774347305298,
"b": 5.270778179168701,
"c": 6.299661159515381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | NiSb2 | hard_negative | false | null | 0 | 0 | -0.188414 | true | [
"metallic"
] | null |
mp-19932 | [
"Se",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
0,
0.6069279313087463,
0.575336217880249
],
[
0,
0.39307206869125366,
0.424663782119751
],
[
0.5,
0.10692791640758514,
0.924663782119751
],
[
0.5,
0.8930720686912537,
0.07533621042966843
],
[
0.5,
0.14388369023799896,
0.5360689163208008
... | {
"a": 4.114510536193848,
"b": 12.485400199890137,
"c": 15.57927417755127,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | In4Se3 | general_inorganic | false | null | 0.1504 | 0.019055 | -0.560997 | false | null | null |
mp-2000 | [
"Cu",
"Se"
] | [
29,
29,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.1855040043592453,
0.38599807024002075
],
[
0,
0.8144959807395935,
0.6140019297599792
],
[
0.5,
0.6855040192604065,
0.11400193721055984
],
[
0.5,
0.3144959807395935,
0.8859980702400208
... | {
"a": 3.780768394470215,
"b": 5.026268005371094,
"c": 6.164267539978027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CuSe2 | hard_negative | false | null | 0 | 0 | -0.133861 | true | [
"metallic"
] | null |
mp-2008 | [
"Fe",
"As"
] | [
26,
26,
33,
33,
33,
33
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.17883367836475372,
0.36276647448539734
],
[
0,
0.8211663365364075,
0.637233555316925
],
[
0.5,
0.6788336634635925,
0.13723352551460266
],
[
0.5,
0.3211663067340851,
0.862766444683075
... | {
"a": 2.8738808631896973,
"b": 5.246098041534424,
"c": 5.960217475891113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | FeAs2 | general_inorganic | false | null | 0.283 | 0 | -0.256784 | false | null | null |
mp-2016901 | [
"I",
"Pu"
] | [
94,
94,
53,
53,
53,
53
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.28431132435798645,
0.7900092005729675
],
[
0,
0.7156886458396912,
0.20999081432819366
],
[
0.5,
0.7843113541603088,
0.7099907994270325
],
[
0.5,
0.21568867564201355,
0.29000920057296753... | {
"a": 4.191619396209717,
"b": 7.880488395690918,
"c": 8.00178050994873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | PuI2 | general_inorganic | false | null | 0.5157 | 0.035778 | -1.09859 | false | [
"halide"
] | null |
mp-20304 | [
"N",
"Rh"
] | [
45,
45,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.37851399183273315,
0.9149360060691833
],
[
0.5,
0.6214860081672668,
0.08506400138139725
],
[
0,
0.12148600071668625,
0.41493600606918335
],
[
0,
0.8785139918327332,
0.5850639939308167... | {
"a": 2.8345251083374023,
"b": 4.0875420570373535,
"c": 4.917688846588135,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | RhN2 | hard_negative | false | null | 0 | 0.122353 | 0.122353 | true | [
"metallic"
] | null |
mp-20714 | [
"Fe",
"Sb"
] | [
26,
26,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.20094826817512512,
0.35723599791526794
],
[
0,
0.7990517020225525,
0.6427640318870544
],
[
0.5,
0.2990517318248749,
0.8572359681129456
],
[
0.5,
0.7009482979774475,
0.14276401698589325
... | {
"a": 3.401318311691284,
"b": 5.6745381355285645,
"c": 6.484434604644775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | FeSb2 | hard_negative | false | null | 0 | 0 | -0.156004 | true | [
"metallic"
] | null |
mp-20862 | [
"Co",
"Se"
] | [
27,
27,
34,
34,
34,
34
] | 6 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.2054961770772934,
0.37509483098983765
],
[
0.5,
0.7945038080215454,
0.6249051690101624
],
[
0,
0.7054961919784546,
0.12490516901016235
],
[
0,
0.2945038080215454,
0.8750948309898376
... | {
"a": 3.6559414863586426,
"b": 4.855354309082031,
"c": 5.879565715789795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CoSe2 | hard_negative | false | null | 0 | 0 | -0.345679 | true | [
"metallic"
] | null |
mp-20928 | [
"Ru",
"Sb"
] | [
51,
51,
51,
51,
44,
44
] | 6 | 2 | [
[
0,
0.18251974880695343,
0.35842278599739075
],
[
0,
0.8174802660942078,
0.6415772438049316
],
[
0.5,
0.6825197339057922,
0.14157721400260925
],
[
0.5,
0.3174802362918854,
0.8584227561950684
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 3.214247941970825,
"b": 5.976865291595459,
"c": 6.717587471008301,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Sb2Ru | hard_negative | false | null | 0.0035 | 0 | -0.288976 | false | null | null |
mp-21264 | [
"N",
"Os"
] | [
76,
76,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.3734099864959717,
0.9042990207672119
],
[
0.5,
0.6265900135040283,
0.09570100158452988
],
[
0,
0.12658999860286713,
0.4042989909648895
],
[
0,
0.8734099864959717,
0.5957009792327881
... | {
"a": 2.701349973678589,
"b": 4.145827770233154,
"c": 4.953275203704834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | OsN2 | hard_negative | false | null | 0 | 0.287726 | 0.287726 | true | [
"metallic"
] | null |
mp-2180 | [
"Sb",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
[
0.5,
0.5217593908309937,
0.2513018846511841
],
[
0.5,
0.47824060916900635,
0.7486981153488159
],
[
0,
0.0217594001442194,
0.2486981302499771
],
[
0,
0.9782406091690063,
0.7513018846511841
],
[
0,
0.8329116106033325,
0.49342820048332214
... | {
"a": 3.899101734161377,
"b": 9.926156997680664,
"c": 15.031389236450195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | HfSb2 | hard_negative | false | null | 0 | 0 | -0.458657 | true | [
"metallic"
] | null |
mp-21859 | [
"Cu",
"As"
] | [
29,
29,
33,
33,
33,
33
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.2940259873867035,
0.8746160268783569
],
[
0.5,
0.7059739828109741,
0.12538400292396545
],
[
0,
0.7940260171890259,
0.6253839731216431
],
[
0,
0.20597399771213531,
0.37461599707603455
... | {
"a": 3.820723056793213,
"b": 4.805974006652832,
"c": 5.960606098175049,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CuAs2 | hard_negative | false | null | 0 | 0.084536 | 0.084536 | true | [
"metallic"
] | null |
mp-22477 | [
"P",
"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,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 36 | 2 | [
[
0,
0.47042661905288696,
0.3901735842227936
],
[
0,
0.529573380947113,
0.6098264455795288
],
[
0.5,
0.970426619052887,
0.10982642322778702
],
[
0.5,
0.02957336977124214,
0.8901735544204712
],
[
0,
0.8045263290405273,
0.2052033245563507
]... | {
"a": 3.4084177017211914,
"b": 11.57848834991455,
"c": 14.44580078125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Ta2P | hard_negative | false | null | 0 | 0 | -0.787162 | true | [
"metallic"
] | null |
mp-22488 | [
"C",
"Co"
] | [
27,
27,
27,
27,
6,
6
] | 6 | 2 | [
[
0,
0.7409290075302124,
0.6513599753379822
],
[
0,
0.2590709924697876,
0.34863999485969543
],
[
0.5,
0.2409289926290512,
0.8486400246620178
],
[
0.5,
0.7590709924697876,
0.15136000514030457
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 2.8747611045837402,
"b": 4.36288595199585,
"c": 4.378501892089844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Co2C | hard_negative | false | null | 0 | 0.109092 | 0.109092 | true | [
"metallic"
] | null |
mp-22498 | [
"Cr",
"Sb"
] | [
24,
24,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.8225720524787903,
0.6360143423080444
],
[
0.5,
0.6774279475212097,
0.13601435720920563
],
[
0,
0.1774279624223709,
0.3639856278896332
],
[
0.5,
0.3225720524787903,
0.8639856576919556
... | {
"a": 3.437089443206787,
"b": 6.031330108642578,
"c": 6.93056058883667,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CrSb2 | hard_negative | false | null | 0 | 0 | -0.046233 | true | [
"metallic"
] | null |
mp-22631 | [
"N",
"Co"
] | [
27,
27,
27,
27,
7,
7
] | 6 | 2 | [
[
0.5,
0.7356049418449402,
0.8282755613327026
],
[
0.5,
0.2643950879573822,
0.17172442376613617
],
[
0,
0.7643950581550598,
0.328275591135025
],
[
0,
0.235604926943779,
0.6717244386672974
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
]
... | {
"a": 2.7980875968933105,
"b": 4.202568531036377,
"c": 4.562788009643555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Co2N | hard_negative | false | null | 0 | 0.177865 | 0.177865 | true | [
"metallic"
] | null |
mp-22642 | [
"Se",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36 | 2 | [
[
0,
0.8509148359298706,
0.9766950607299805
],
[
0,
0.1490851640701294,
0.023304959759116173
],
[
0.5,
0.3509148359298706,
0.5233049392700195
],
[
0.5,
0.6490851640701294,
0.4766950309276581
],
[
0,
0.9227218627929688,
0.7472975850105286
... | {
"a": 3.619598150253296,
"b": 12.708883285522461,
"c": 15.872255325317383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Zr2Se | hard_negative | false | null | 0 | 0 | -1.062497 | true | [
"metallic"
] | null |
mp-22857 | [
"Cl",
"Cr"
] | [
24,
24,
17,
17,
17,
17
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.7863479852676392,
0.13683100044727325
],
[
0.5,
0.21365199983119965,
0.8631690144538879
],
[
0,
0.7136520147323608,
0.6368309855461121
],
[
0,
0.28634798526763916,
0.36316901445388794... | {
"a": 3.4889910221099854,
"b": 6.165320873260498,
"c": 6.929747104644775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CrCl2 | general_inorganic | false | null | 0.7129 | 0.070239 | -1.196912 | false | [
"halide"
] | null |
mp-22882 | [
"Br",
"Yb"
] | [
70,
70,
35,
35,
35,
35
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.7329232096672058,
0.17459197342395782
],
[
0.5,
0.2670767903327942,
0.8254080414772034
],
[
0,
0.2329232096672058,
0.325408011674881
],
[
0,
0.7670767903327942,
0.6745919585227966
]... | {
"a": 3.5585362911224365,
"b": 6.866288185119629,
"c": 7.131120204925537,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | YbBr2 | general_inorganic | false | null | 4.4989 | 0.246514 | -1.661621 | false | [
"halide"
] | null |
mp-22888 | [
"Ca",
"Br"
] | [
20,
20,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.27544957399368286,
0.3274722695350647
],
[
0,
0.7245504260063171,
0.6725277304649353
],
[
0.5,
0.7754495739936829,
0.1725277453660965
],
[
0.5,
0.22455044090747833,
0.8274722695350647
... | {
"a": 4.365771770477295,
"b": 6.654972076416016,
"c": 6.9055280685424805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CaBr2 | general_inorganic | false | null | 4.5304 | 0 | -2.402402 | false | [
"halide"
] | null |
mp-2319 | [
"P",
"Os"
] | [
15,
15,
15,
15,
76,
76
] | 6 | 2 | [
[
0.5,
0.3369550406932831,
0.873181164264679
],
[
0.5,
0.6630449891090393,
0.12681880593299866
],
[
0,
0.16304495930671692,
0.37318119406700134
],
[
0,
0.8369550108909607,
0.626818835735321
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
... | {
"a": 2.945641040802002,
"b": 5.094882011413574,
"c": 5.906948089599609,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | P2Os | general_inorganic | false | null | 0.8159 | 0 | -0.607371 | false | null | null |
mp-267 | [
"Ru",
"Te"
] | [
52,
52,
52,
52,
44,
44
] | 6 | 2 | [
[
0,
0.21980959177017212,
0.36690786480903625
],
[
0,
0.7801904082298279,
0.6330921649932861
],
[
0.5,
0.7198095917701721,
0.13309215009212494
],
[
0.5,
0.2801904082298279,
0.8669078350067139
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 4.041355609893799,
"b": 5.330875396728516,
"c": 6.437483787536621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Te2Ru | general_inorganic | false | null | 0.2847 | 0 | -0.406119 | false | null | null |
mp-27709 | [
"Br",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
35,
35,
35,
35,
35,
... | 104 | 2 | [
[
0.821353018283844,
0.8344770073890686,
0.8051199913024902
],
[
0.821353018283844,
0.1655229926109314,
0.19487999379634857
],
[
0.678646981716156,
0.3344770073890686,
0.6948800086975098
],
[
0.678646981716156,
0.6655229926109314,
0.30511999130249023
],
... | {
"a": 9.194297790527344,
"b": 16.017282485961914,
"c": 24.462217330932617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Bi6Br7 | general_inorganic | false | null | 1.4458 | 0.05896 | -0.782845 | false | [
"halide"
] | null |
mp-28793 | [
"C",
"Mg"
] | [
12,
12,
12,
12,
6,
6,
6,
6,
6,
6
] | 10 | 2 | [
[
0.5,
0.8915979862213135,
0.20852600038051605
],
[
0.5,
0.10840199887752533,
0.7914739847183228
],
[
0,
0.3915979862213135,
0.29147401452064514
],
[
0,
0.6084020137786865,
0.7085260152816772
],
[
0.5,
0.7065650224685669,
0.8820419907569885... | {
"a": 3.742187976837158,
"b": 5.291497230529785,
"c": 6.447929859161377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Mg2C3 | general_inorganic | false | null | 1.6533 | 0.172387 | 0.172387 | false | null | null |
mp-29642 | [
"Zr",
"Bi"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 24 | 2 | [
[
0.5,
0.6637646555900574,
0.9939828515052795
],
[
0.5,
0.33623531460762024,
0.006017169915139675
],
[
0,
0.16376468539237976,
0.5060171484947205
],
[
0,
0.8362353444099426,
0.49398282170295715
],
[
0,
0.977832019329071,
0.7511428594589233
... | {
"a": 4.053927898406982,
"b": 10.353617668151855,
"c": 15.614994049072266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | ZrBi2 | hard_negative | false | null | 0 | 0 | -0.274915 | true | [
"metallic"
] | null |
mp-29687 | [
"C",
"K"
] | [
19,
19,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
... | 122 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.42061498761177063,
0.15798600018024445,
0.46704599261283875
],
[
0.42061498761177063,
0.8420140147209167,
0.5329539775848389
],
[
0.5874720215797424,
0.9394170045852661,
0.9641410112380981
],
[
0.... | {
"a": 9.128649711608887,
"b": 10.067028045654297,
"c": 14.464743614196777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | KC60 | hard_negative | false | null | 0 | 0.362836 | 0.356015 | true | [
"metallic"
] | null |
mp-30550 | [
"Al",
"Au"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 30 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.9790115356445312,
0.20206120610237122
],
[
0,
0.020988449454307556,
0.7979387640953064
],
[
0.5,
0.47901153564453125,
0.2979387938976288
],
[
0.5,
0.5209884643554688,
0.7020612359046936... | {
"a": 3.215064764022827,
"b": 8.894818305969238,
"c": 17.216720581054688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | AlAu2 | hard_negative | false | null | 0 | 0.003615 | -0.329698 | true | [
"metallic"
] | null |
mp-30751 | [
"Al",
"Co"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 102 | 2 | [
[
0,
0.7554399967193604,
0.4037199914455414
],
[
0.5,
0.7445600032806396,
0.9037200212478638
],
[
0,
0.8505600094795227,
0.56495201587677
],
[
0.5,
0.6494399905204773,
0.06495200097560883
],
[
0,
0.6561340093612671,
0.20981599390506744
],... | {
"a": 8.202239990234375,
"b": 12.388163566589355,
"c": 14.443812370300293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Al13Co4 | hard_negative | false | null | 0 | 0.010763 | -0.353727 | true | [
"metallic"
] | null |
mp-33009 | [
"O",
"Mn"
] | [
25,
25,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.7860076427459717,
0.1770373284816742
],
[
0,
0.7139923572540283,
0.6770373582839966
],
[
0,
0.2860076427459717,
0.3229626715183258
],
[
0.5,
0.21399235725402832,
0.8229626417160034
... | {
"a": 2.8624768257141113,
"b": 4.330575942993164,
"c": 4.462312698364258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | MnO2 | hard_negative | false | null | 0 | 0.046524 | -1.776004 | true | [
"oxide",
"metallic"
] | null |
mp-33065 | [
"C",
"W"
] | [
74,
74,
74,
74,
6,
6
] | 6 | 2 | [
[
0.5,
0.25734999775886536,
0.16001400351524353
],
[
0,
0.7573500275611877,
0.33998599648475647
],
[
0,
0.24265000224113464,
0.6600139737129211
],
[
0.5,
0.7426499724388123,
0.8399860262870789
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5... | {
"a": 3.0336549282073975,
"b": 4.740194797515869,
"c": 5.2958478927612305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | W2C | hard_negative | false | null | 0 | 0.070769 | -0.031592 | true | [
"metallic"
] | null |
mp-504659 | [
"P",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 36 | 2 | [
[
0,
0.8840123414993286,
0.415354460477829
],
[
0,
0.11598765105009079,
0.5846455693244934
],
[
0.5,
0.3840123414993286,
0.08464553952217102
],
[
0.5,
0.6159876585006714,
0.9153544306755066
],
[
0,
0.8130161762237549,
0.20935313403606415
... | {
"a": 3.5849599838256836,
"b": 12.219625473022461,
"c": 15.008038520812988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Hf2P | hard_negative | false | null | 0 | 0 | -1.092159 | true | [
"metallic"
] | null |
mp-510087 | [
"N",
"Pd"
] | [
46,
46,
46,
46,
7,
7
] | 6 | 2 | [
[
0,
0.7674009799957275,
0.6883900165557861
],
[
0,
0.23259900510311127,
0.31161001324653625
],
[
0.5,
0.2674010097980499,
0.8116099834442139
],
[
0.5,
0.7325990200042725,
0.18839000165462494
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 2.9423770904541016,
"b": 4.872614860534668,
"c": 5.462512969970703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Pd2N | hard_negative | false | null | 0 | 0.52183 | 0.52183 | true | [
"metallic"
] | null |
mp-540671 | [
"Cl",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 46 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.533282458782196,
0.7604076862335205
],
[
0.5,
0.46671754121780396,
0.2395922839641571
],
[
0,
0.03328245133161545,
0.7395923137664795
],
[
0,
0.966717541217804,
0.2604077160358429
]... | {
"a": 6.793943405151367,
"b": 10.117192268371582,
"c": 14.518980026245117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Ti7Cl16 | hard_negative | false | null | 0 | 0 | -1.746947 | true | [
"halide",
"metallic"
] | null |
mp-540672 | [
"Ti",
"Br"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 46 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5346843004226685,
0.7611297369003296
],
[
0.5,
0.46531569957733154,
0.23887023329734802
],
[
0,
0.03468431159853935,
0.7388702630996704
],
[
0,
0.9653156995773315,
0.261129766702652
... | {
"a": 7.202711582183838,
"b": 10.701966285705566,
"c": 15.446466445922852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Ti7Br16 | hard_negative | false | null | 0 | 0 | -1.530997 | true | [
"halide",
"metallic"
] | null |
mp-547074 | [
"O",
"V"
] | [
23,
23,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.2902669906616211,
0.30832600593566895
],
[
0.5,
0.7097330093383789,
0.691673994064331
],
[
0,
0.2097329944372177,
0.808326005935669
],
[
0,
0.7902669906616211,
0.19167399406433105
]... | {
"a": 3.0375099182128906,
"b": 4.478754043579102,
"c": 4.52951192855835,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | VO2 | hard_negative | false | null | 0 | 0.043842 | -2.478626 | true | [
"oxide",
"metallic"
] | null |
mp-550172 | [
"O",
"Sn"
] | [
50,
50,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.29185500741004944,
0.321042001247406
],
[
0.5,
0.791854977607727,
0.178957998752594
],
[
0.5,
0.20814499258995056,
0.821042001247406
],
[
0,
0.708145022392273,
0.678957998752594
]
] | {
"a": 3.2408978939056396,
"b": 4.788003921508789,
"c": 4.866581916809082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | SnO2 | general_inorganic | false | null | 0.8061 | 0.002251 | -2.105231 | false | [
"oxide"
] | null |
mp-558025 | [
"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,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 108 | 2 | [
[
0.2221960872411728,
0.6974996328353882,
0.6658389568328857
],
[
0.722196102142334,
0.8025003671646118,
0.16583897173404694
],
[
0.20875303447246552,
0.9997388124465942,
0.7738558053970337
],
[
0,
0.5,
0.8475617170333862
],
[
0.511570155620575,
... | {
"a": 7.443077087402344,
"b": 14.147415161132812,
"c": 18.725679397583008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | SiO2 | general_inorganic | false | null | 5.8978 | 0.016458 | -3.256374 | false | [
"oxide",
"silicate"
] | null |
mp-567484 | [
"Cl",
"Pt"
] | [
78,
78,
17,
17,
17,
17
] | 6 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0,
0.8889042735099792,
0.8666477799415588
],
[
0.5,
0.38890427350997925,
0.6333522200584412
],
[
0,
0.11109574139118195,
0.13335222005844116
],
[
0.5,
0.6110957264900208,
0.36664777994155884... | {
"a": 3.431574821472168,
"b": 3.762284994125366,
"c": 11.20880126953125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | PtCl2 | general_inorganic | false | null | 1.1359 | 0.046018 | -0.429046 | false | [
"halide"
] | null |
mp-569008 | [
"Cl",
"Pd"
] | [
46,
46,
17,
17,
17,
17
] | 6 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.36021021008491516,
0.370458722114563
],
[
0.5,
0.6397898197174072,
0.629541277885437
],
[
0,
0.13978978991508484,
0.870458722114563
],
[
0,
0.8602101802825928,
0.129541277885437
]
] | {
"a": 3.380571126937866,
"b": 3.8022572994232178,
"c": 11.501823425292969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | PdCl2 | general_inorganic | false | null | 0.9227 | 0.032314 | -0.554354 | false | [
"halide"
] | null |
mp-569017 | [
"Pd",
"I"
] | [
46,
46,
53,
53,
53,
53
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.3031904399394989,
0.35932934284210205
],
[
0.5,
0.8031904697418213,
0.14067065715789795
],
[
0.5,
0.1968095600605011,
0.859329342842102
],
[
0,
0.6968095302581787,
0.640670657157898
]... | {
"a": 3.8836677074432373,
"b": 7.000152587890625,
"c": 7.984670162200928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | PdI2 | general_inorganic | false | null | 0.9488 | 0.019479 | -0.483525 | false | [
"halide"
] | null |
mp-570130 | [
"H",
"Al"
] | [
13,
13,
13,
13,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.7122223377227783,
0,
0.9143388867378235
],
[
0.28777769207954407,
0,
0.08566109836101532
],
[
0.21222230792045593,
0.5,
0.5856611132621765
],
[
0.5,
0.5,
0
],
[
0.7877776622772217,
0.5,
0.4143388867378235
],
[
0,
0,
0.5
... | {
"a": 5.379118919372559,
"b": 5.747673988342285,
"c": 7.340383529663086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | AlH3 | general_inorganic | false | null | 3.1862 | 0.014584 | -0.059048 | false | null | null |
mp-582968 | [
"Cl",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
17,
17,
17,
17,
17,
... | 104 | 2 | [
[
0,
0.31570500135421753,
0.8574609756469727
],
[
0.5,
0.04671299830079079,
0.9126989841461182
],
[
0.6838380098342896,
0.6608859896659851,
0.29962900280952454
],
[
0,
0.09745799750089645,
0.41110101342201233
],
[
0,
0.06696899980306625,
0.... | {
"a": 8.87117862701416,
"b": 15.421212196350098,
"c": 23.42753028869629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Bi6Cl7 | general_inorganic | false | null | 1.6481 | 0.001624 | -0.748102 | false | [
"halide"
] | null |
mp-600026 | [
"O",
"Si"
] | [
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
] | 36 | 2 | [
[
0.3842754065990448,
0.31799787282943726,
0.20122933387756348
],
[
0.8842754364013672,
0.18200212717056274,
0.2987706661224365
],
[
0.1157245934009552,
0.8179978728294373,
0.2987706661224365
],
[
0.6157245635986328,
0.6820021271705627,
0.20122933387756348... | {
"a": 4.978224754333496,
"b": 8.273941040039062,
"c": 14.050825119018555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | SiO2 | general_inorganic | false | null | 5.3802 | 0.054906 | -3.217926 | false | [
"oxide",
"silicate"
] | null |
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