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-755880 | [
"N",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0.16674800217151642,
0.9079089760780334,
0.8734490275382996
],
[
0.6667479872703552,
0.5920910239219666,
0.8734490275382996
],
[
0.16674800217151642,
0.40790900588035583,
0.6265509724617004
],
[
0.6667479872703552,
0.09209100157022476,
0.6265509724617004... | {
"a": 5.364932060241699,
"b": 5.705397129058838,
"c": 9.434383392333984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | WN2 | general_inorganic | false | null | 0.1537 | 0.149157 | -0.315264 | false | null | null |
mp-775906 | [
"O",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
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 | [
[
0.002454170025885105,
0.20823383331298828,
0.07049550861120224
],
[
0.9946480393409729,
0.7617718577384949,
0.18248489499092102
],
[
0.002454170025885105,
0.2917661666870117,
0.5704954862594604
],
[
0.9946480393409729,
0.7382281422615051,
0.6824849247932... | {
"a": 5.772164821624756,
"b": 5.945770263671875,
"c": 16.6585750579834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Y2O3 | general_inorganic | false | null | 4.5568 | 0.05829 | -3.895582 | false | [
"oxide"
] | null |
mp-776016 | [
"O",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.4992910325527191,
0.2615346610546112,
0.01976531557738781
],
[
0.9992910027503967,
0.2384653240442276,
0.01976531557738781
],
[
0.35896608233451843,
0.8769747614860535,
0.20493923127651215
],
[
0.858966052532196,
0.6230252385139465,
0.20493923127651215... | {
"a": 6.351139545440674,
"b": 6.571694374084473,
"c": 12.789033889770508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | K2O | general_inorganic | false | null | 1.7265 | 0.020421 | -1.213457 | false | [
"oxide"
] | null |
mp-776402 | [
"H",
"B"
] | [
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,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5... | 184 | 2 | [
[
0.9319810271263123,
0.991258978843689,
0.656449019908905
],
[
0.5680189728736877,
0.991258978843689,
0.15644900500774384
],
[
0.7734249830245972,
0.9862340092658997,
0.6847040057182312
],
[
0.7265750169754028,
0.9862340092658997,
0.1847040057182312
],
... | {
"a": 10.7291841506958,
"b": 10.861152648925781,
"c": 14.805901527404785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | B10H13 | general_inorganic | false | null | 3.2507 | 0.006571 | -0.090231 | false | null | null |
mp-776490 | [
"O",
"Al"
] | [
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
] | 40 | 2 | [
[
0.9999980926513672,
0.18438085913658142,
0.07302471250295639
],
[
0.9977931380271912,
0.7473178505897522,
0.1784658432006836
],
[
0.9999980926513672,
0.3156191408634186,
0.5730246901512146
],
[
0.9977931380271912,
0.7526821494102478,
0.6784658432006836
... | {
"a": 4.77764892578125,
"b": 5.034398555755615,
"c": 13.938223838806152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Al2O3 | general_inorganic | false | null | 5.8159 | 0.046348 | -3.380203 | false | [
"oxide"
] | null |
mp-776890 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.9994678497314453,
0.2612769603729248,
0.02229456976056099
],
[
0.4994678199291229,
0.2387230545282364,
0.02229456976056099
],
[
0.8516520261764526,
0.8835929036140442,
0.20336976647377014
],
[
0.35165199637413025,
0.6164070963859558,
0.2033697664737701... | {
"a": 6.741231918334961,
"b": 6.9368181228637695,
"c": 13.419112205505371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Rb2O | general_inorganic | false | null | 1.3448 | 0.01407 | -1.119098 | false | [
"oxide"
] | null |
mp-776975 | [
"O",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.05403900146484375,
0.3540639877319336,
0.6427310109138489
],
[
0.44596099853515625,
0.8540639877319336,
0.6427310109138489
],
[
0.9459609985351562,
0.8540639877319336,
0.8572689890861511
],
[
0.5540390014648438,
0.3540639877319336,
0.8572689890861511
... | {
"a": 5.056238174438477,
"b": 5.357454776763916,
"c": 9.954670906066895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | NbO2 | hard_negative | false | null | 0 | 0.072067 | -2.825561 | true | [
"oxide",
"metallic"
] | null |
mp-780654 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0.0006479999865405262,
0.18386000394821167,
0.07343599945306778
],
[
0.9972149729728699,
0.7492139935493469,
0.17919500172138214
],
[
0.0006479999865405262,
0.31613999605178833,
0.5734360218048096
],
[
0.9972149729728699,
0.7507860064506531,
0.6791949868... | {
"a": 5.134756088256836,
"b": 5.4701337814331055,
"c": 15.068341255187988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | V2O3 | general_inorganic | false | null | 0.6209 | 0.030721 | -2.503826 | false | [
"oxide"
] | null |
mp-10025 | [
"Si",
"Ru"
] | [
14,
14,
14,
14,
44,
44,
44,
44,
44,
44,
44,
44
] | 12 | 2 | [
[
0.25,
0.2996397018432617,
0.902254045009613
],
[
0.75,
0.7003602981567383,
0.09774597734212875
],
[
0.25,
0.7996397018432617,
0.597745954990387
],
[
0.75,
0.20036029815673828,
0.40225401520729065
],
[
0.75,
0.5138622522354126,
0.787781357... | {
"a": 4.010135650634766,
"b": 5.273553848266602,
"c": 7.397762298583984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SiRu2 | hard_negative | false | null | 0 | 0.036985 | -0.39937 | true | [
"metallic"
] | null |
mp-1005 | [
"P",
"Fe"
] | [
26,
26,
26,
26,
15,
15,
15,
15
] | 8 | 2 | [
[
0.25,
0.5008879899978638,
0.701865017414093
],
[
0.75,
0.49911201000213623,
0.29813501238822937
],
[
0.25,
0.0008880000095814466,
0.798134982585907
],
[
0.75,
0.9991120100021362,
0.20186500251293182
],
[
0.25,
0.6908860206604004,
0.067074... | {
"a": 3.0491418838500977,
"b": 5.152674198150635,
"c": 5.765546798706055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | FeP | hard_negative | false | null | 0 | 0 | -0.597337 | true | [
"metallic"
] | null |
mp-1014358 | [
"N",
"Cr"
] | [
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
] | 28 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.010367999784648418,
0.75,
0.7381629943847656
],
[
0.4896320104598999,
0.75,
0.23816299438476562
],
[
0.9896320104598999,
0.25,
0.26183700561... | {
"a": 4.812132835388184,
"b": 5.892423152923584,
"c": 9.948363304138184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Cr3N4 | hard_negative | false | null | 0 | 0.229862 | -0.412298 | true | [
"metallic"
] | null |
mp-1025399 | [
"La",
"Au"
] | [
57,
57,
57,
57,
79,
79,
79,
79
] | 8 | 2 | [
[
0.25,
0.6470122337341309,
0.18782682716846466
],
[
0.75,
0.35298776626586914,
0.8121731877326965
],
[
0.75,
0.14701221883296967,
0.31217318773269653
],
[
0.25,
0.8529877662658691,
0.6878268122673035
],
[
0.25,
0.15131418406963348,
0.03993... | {
"a": 4.893601417541504,
"b": 5.884538173675537,
"c": 7.650515556335449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | LaAu | hard_negative | false | null | 0 | 0.002858 | -0.821552 | true | [
"metallic"
] | null |
mp-1025409 | [
"Tm",
"Pt"
] | [
69,
69,
69,
69,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.1413916051387787,
0.18192386627197266
],
[
0.75,
0.8586083650588989,
0.8180761337280273
],
[
0.75,
0.6413916349411011,
0.31807613372802734
],
[
0.25,
0.3586083948612213,
0.6819238662719727
],
[
0.25,
0.6565207839012146,
0.04336228... | {
"a": 4.479675769805908,
"b": 5.466310977935791,
"c": 6.847458839416504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TmPt | hard_negative | false | null | 0 | 0 | -1.447461 | true | [
"metallic"
] | null |
mp-1025431 | [
"Sm",
"Pt"
] | [
62,
62,
62,
62,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.6386059522628784,
0.18257637321949005
],
[
0.75,
0.36139407753944397,
0.8174236416816711
],
[
0.75,
0.13860593736171722,
0.31742361187934875
],
[
0.25,
0.8613940477371216,
0.6825763583183289
],
[
0.25,
0.15312184393405914,
0.04404... | {
"a": 4.54495096206665,
"b": 5.645968914031982,
"c": 7.244193077087402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SmPt | hard_negative | false | null | 0 | 0 | -1.192881 | true | [
"metallic"
] | null |
mp-1025438 | [
"Lu",
"Pt"
] | [
71,
71,
71,
71,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.642181932926178,
0.1817234754562378
],
[
0.75,
0.3578180968761444,
0.8182765245437622
],
[
0.75,
0.1421819031238556,
0.3182765245437622
],
[
0.25,
0.857818067073822,
0.6817234754562378
],
[
0.25,
0.1576039344072342,
0.043353050947... | {
"a": 4.449716567993164,
"b": 5.4402546882629395,
"c": 6.770337104797363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | LuPt | hard_negative | false | null | 0 | 0 | -1.459789 | true | [
"metallic"
] | null |
mp-1025444 | [
"Er",
"Pt"
] | [
68,
68,
68,
68,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.641162097454071,
0.1821495145559311
],
[
0.75,
0.35883790254592896,
0.8178504705429077
],
[
0.75,
0.14116209745407104,
0.3178505003452301
],
[
0.25,
0.858837902545929,
0.6821495294570923
],
[
0.25,
0.15612532198429108,
0.043514881... | {
"a": 4.488685131072998,
"b": 5.4829840660095215,
"c": 6.8939385414123535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ErPt | hard_negative | false | null | 0 | 0 | -1.431817 | true | [
"metallic"
] | null |
mp-1025448 | [
"Y",
"Pt"
] | [
39,
39,
39,
39,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.6396335363388062,
0.1819799840450287
],
[
0.75,
0.36036646366119385,
0.8180199861526489
],
[
0.75,
0.13963353633880615,
0.3180200159549713
],
[
0.25,
0.8603664636611938,
0.6819800138473511
],
[
0.25,
0.15288104116916656,
0.0428388... | {
"a": 4.513693332672119,
"b": 5.552131652832031,
"c": 7.046234130859375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | YPt | hard_negative | false | null | 0 | 0 | -1.366216 | true | [
"metallic"
] | null |
mp-1025468 | [
"Ce",
"Au"
] | [
58,
58,
58,
58,
79,
79,
79,
79
] | 8 | 2 | [
[
0.75,
0.14952263236045837,
0.6874146461486816
],
[
0.25,
0.850477397441864,
0.31258535385131836
],
[
0.25,
0.649522602558136,
0.8125853538513184
],
[
0.75,
0.3504773676395416,
0.18741464614868164
],
[
0.75,
0.6557915210723877,
0.537426233... | {
"a": 4.834945201873779,
"b": 5.883545875549316,
"c": 7.48643159866333,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CeAu | hard_negative | false | null | 0 | 0 | -0.655926 | true | [
"metallic"
] | null |
mp-1025489 | [
"Si",
"Sm"
] | [
62,
62,
62,
62,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.6142597198486328,
0.17928527295589447
],
[
0.75,
0.3857402801513672,
0.8207147121429443
],
[
0.75,
0.11425971984863281,
0.32071471214294434
],
[
0.25,
0.8857402801513672,
0.6792852878570557
],
[
0.25,
0.12348209321498871,
0.035942... | {
"a": 3.89520263671875,
"b": 5.845515251159668,
"c": 8.138240814208984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SmSi | hard_negative | false | null | 0 | 0 | -0.862856 | true | [
"metallic"
] | null |
mp-1025513 | [
"Ge",
"Zr"
] | [
40,
40,
40,
40,
32,
32,
32,
32
] | 8 | 2 | [
[
0.25,
0.6308879852294922,
0.1760798543691635
],
[
0.75,
0.3691120445728302,
0.8239201307296753
],
[
0.75,
0.1308879554271698,
0.3239201307296753
],
[
0.25,
0.8691120147705078,
0.6760798692703247
],
[
0.25,
0.1521928906440735,
0.0483182296... | {
"a": 3.9151113033294678,
"b": 5.4127516746521,
"c": 7.096133232116699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZrGe | hard_negative | false | null | 0 | 0 | -0.880393 | true | [
"metallic"
] | null |
mp-1042 | [
"Si",
"Hf"
] | [
72,
72,
72,
72,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.37439239025115967,
0.6751441359519958
],
[
0.75,
0.6256076097488403,
0.32485586404800415
],
[
0.75,
0.8743923902511597,
0.8248558640480042
],
[
0.25,
0.12560759484767914,
0.17514413595199585
],
[
0.25,
0.8608704805374146,
0.543124... | {
"a": 3.76822566986084,
"b": 5.223447322845459,
"c": 6.862396717071533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | HfSi | hard_negative | false | null | 0 | 0 | -0.855262 | true | [
"metallic"
] | null |
mp-1044088 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
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 | [
[
0.24185499548912048,
0.7553139925003052,
0.03714599832892418
],
[
0.7418550252914429,
0.7446860074996948,
0.9628540277481079
],
[
0.7581449747085571,
0.24468599259853363,
0.5371459722518921
],
[
0.2581450045108795,
0.2553139925003052,
0.4628539979457855
... | {
"a": 6.909348011016846,
"b": 7.93915319442749,
"c": 12.081791877746582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Bi3O7 | hard_negative | false | null | 0 | 0.142603 | -1.171185 | true | [
"oxide",
"metallic"
] | null |
mp-1044452 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0.7105399966239929,
0.6884840130805969,
0.9783070087432861
],
[
0.21053999662399292,
0.8115159869194031,
0.021693000569939613
],
[
0.2894600033760071,
0.3115159869194031,
0.47830700874328613
],
[
0.7894600033760071,
0.18848399817943573,
0.521692991256713... | {
"a": 5.701099872589111,
"b": 11.051133155822754,
"c": 11.494702339172363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mo3O7 | general_inorganic | false | null | 0.9197 | 0.214518 | -1.768803 | false | [
"oxide"
] | null |
mp-1044455 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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 | [
[
0.2947379946708679,
0.020072000101208687,
0.6969529986381531
],
[
0.7947379946708679,
0.9799280166625977,
0.8030470013618469
],
[
0.7052620053291321,
0.5200719833374023,
0.3030470013618469
],
[
0.20526200532913208,
0.47992798686027527,
0.1969529986381530... | {
"a": 5.287549018859863,
"b": 10.538800239562988,
"c": 11.263933181762695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Cr3O7 | general_inorganic | false | null | 0.2393 | 0.145535 | -1.718997 | false | [
"oxide"
] | null |
mp-10464 | [
"F",
"Ca"
] | [
20,
20,
20,
20,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.25,
0.7490696907043457,
0.6118592023849487
],
[
0.75,
0.2509303092956543,
0.3881407678127289
],
[
0.25,
0.2490696758031845,
0.8881407976150513
],
[
0.75,
0.7509303092956543,
0.11185923218727112
],
[
0.25,
0.9785842299461365,
0.334262818... | {
"a": 3.563616991043091,
"b": 5.929098129272461,
"c": 6.991781711578369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CaF2 | general_inorganic | false | null | 7.4677 | 0.034642 | -4.187613 | false | [
"halide"
] | null |
mp-1047075 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.75,
0.43744799494743347,
0.11525300145149231
],
[
0.25,
0.06255199760198593,
0.6152529716491699
],
[
0.75,
0.9374480247497559,
0.3847469985485077
],
[
0.25,
0.5625519752502441,
0.8847470283508301
],
[
0.25,
0.580145001411438,
0.39185398... | {
"a": 3.2844719886779785,
"b": 9.160096168518066,
"c": 11.105456352233887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MoO2 | general_inorganic | false | null | 1.3156 | 0.079961 | -1.941594 | false | [
"oxide"
] | null |
mp-1047121 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.75,
0.9157990217208862,
0.6051260232925415
],
[
0.25,
0.5842009782791138,
0.10512600094079971
],
[
0.75,
0.41579899191856384,
0.8948739767074585
],
[
0.25,
0.08420100063085556,
0.3948740065097809
],
[
0.25,
0.05730300024151802,
0.884975... | {
"a": 2.9987149238586426,
"b": 8.680415153503418,
"c": 10.403848648071289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CrO2 | hard_negative | false | null | 0 | 0.751349 | -1.296352 | true | [
"oxide",
"metallic"
] | null |
mp-1047232 | [
"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
] | 24 | 2 | [
[
0.75,
0.9337589740753174,
0.6123849749565125
],
[
0.25,
0.5662410259246826,
0.11238499730825424
],
[
0.75,
0.43375900387763977,
0.8876150250434875
],
[
0.25,
0.06624100357294083,
0.38761499524116516
],
[
0.25,
0.0746999979019165,
0.889349... | {
"a": 3.314642906188965,
"b": 9.181385040283203,
"c": 11.203317642211914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | WO2 | general_inorganic | false | null | 2.4805 | 0.108589 | -1.928077 | false | [
"oxide"
] | null |
mp-1047285 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.75,
0.41424399614334106,
0.6035159826278687
],
[
0.25,
0.08575599640607834,
0.10351599752902985
],
[
0.75,
0.9142439961433411,
0.8964840173721313
],
[
0.25,
0.5857560038566589,
0.39648398756980896
],
[
0.25,
0.5517780184745789,
0.883397... | {
"a": 2.9665639400482178,
"b": 8.777198791503906,
"c": 10.718070983886719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | FeO2 | hard_negative | false | null | 0 | 0.390694 | -1.031882 | true | [
"oxide",
"metallic"
] | null |
mp-1073529 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.75,
0.27290400862693787,
0.5681769847869873
],
[
0.25,
0.7270960211753845,
0.4318229854106903
],
[
0.25,
0.22709600627422333,
0.0681769996881485
],
[
0.75,
0.7729039788246155,
0.9318230152130127
],
[
0.25,
0.22316999733448029,
0.3674190... | {
"a": 3.4913148880004883,
"b": 5.380008220672607,
"c": 11.038016319274902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MgSi2 | hard_negative | false | null | 0 | 0.240217 | 0.185918 | true | [
"metallic"
] | null |
mp-1074738 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] | 12 | 2 | [
[
0.25,
0.2662380039691925,
0.5822910070419312
],
[
0.75,
0.7337620258331299,
0.41770899295806885
],
[
0.75,
0.2337619960308075,
0.08229099959135056
],
[
0.25,
0.7662379741668701,
0.9177089929580688
],
[
0.25,
0.49552199244499207,
0.2419310... | {
"a": 4.621583938598633,
"b": 6.142437934875488,
"c": 7.9742631912231445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mg2Si | hard_negative | false | null | 0 | 0.152372 | 0.043773 | true | [
"metallic"
] | null |
mp-1078399 | [
"Al",
"Cs"
] | [
55,
55,
55,
55,
13,
13,
13,
13
] | 8 | 2 | [
[
0.25,
0.3480989933013916,
0.6842079758644104
],
[
0.25,
0.1519010066986084,
0.1842080056667328
],
[
0.75,
0.6519010066986084,
0.3157919943332672
],
[
0.75,
0.8480989933013916,
0.8157920241355896
],
[
0.25,
0.5556259751319885,
0.0132349999... | {
"a": 4.745810031890869,
"b": 8.58403491973877,
"c": 10.658462524414062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CsAl | hard_negative | false | null | 0 | 0.270592 | 0.270592 | true | [
"metallic"
] | null |
mp-1078500 | [
"S",
"Pb"
] | [
82,
82,
82,
82,
16,
16,
16,
16
] | 8 | 2 | [
[
0.25,
0.1649048924446106,
0.8713498711585999
],
[
0.25,
0.3350951075553894,
0.37134984135627747
],
[
0.75,
0.8350951075553894,
0.12865014374256134
],
[
0.75,
0.6649048924446106,
0.6286501288414001
],
[
0.25,
0.10791035741567612,
0.6435955... | {
"a": 4.224974155426025,
"b": 4.275018215179443,
"c": 12.027835845947266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PbS | general_inorganic | false | null | 1.2177 | 0.030961 | -0.753089 | false | [
"sulfide"
] | null |
mp-1078538 | [
"Fe",
"Se"
] | [
26,
26,
26,
26,
34,
34,
34,
34
] | 8 | 2 | [
[
0.75,
0.997094988822937,
0.7440750002861023
],
[
0.75,
0.497094988822937,
0.7559249997138977
],
[
0.25,
0.002905000001192093,
0.2559249997138977
],
[
0.25,
0.502905011177063,
0.2440750002861023
],
[
0.75,
0.7413300275802612,
0.41602700948... | {
"a": 3.8535189628601074,
"b": 5.056220054626465,
"c": 6.592124938964844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | FeSe | hard_negative | false | null | 0 | 0.364937 | -0.142982 | true | [
"metallic"
] | null |
mp-1078557 | [
"Pr",
"Pt"
] | [
59,
59,
59,
59,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.3619467616081238,
0.6831284761428833
],
[
0.25,
0.13805325329303741,
0.1831285059452057
],
[
0.75,
0.6380532383918762,
0.3168714940547943
],
[
0.75,
0.8619467616081238,
0.8168715238571167
],
[
0.25,
0.8474597334861755,
0.544419527... | {
"a": 4.619131088256836,
"b": 5.744091987609863,
"c": 7.41845178604126,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PrPt | hard_negative | false | null | 0 | 0 | -1.103969 | true | [
"metallic"
] | null |
mp-1078589 | [
"Eu",
"Au"
] | [
63,
63,
63,
63,
79,
79,
79,
79
] | 8 | 2 | [
[
0.25,
0.8597782850265503,
0.6829028129577637
],
[
0.25,
0.6402217149734497,
0.18290282785892487
],
[
0.75,
0.1402217298746109,
0.31709715723991394
],
[
0.75,
0.3597782552242279,
0.8170971870422363
],
[
0.25,
0.3561232388019562,
0.53976589... | {
"a": 4.7204999923706055,
"b": 5.9860734939575195,
"c": 7.720104694366455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | EuAu | hard_negative | false | null | 0 | 0 | -0.805376 | true | [
"metallic"
] | null |
mp-1078609 | [
"N",
"Sr"
] | [
38,
38,
38,
38,
7,
7,
7,
7
] | 8 | 2 | [
[
0.25,
0.7577990293502808,
0.6262850165367126
],
[
0.25,
0.7422009706497192,
0.12628500163555145
],
[
0.75,
0.24220100045204163,
0.37371501326560974
],
[
0.75,
0.2577989995479584,
0.8737149834632874
],
[
0.25,
0.26436498761177063,
0.622758... | {
"a": 3.814030885696411,
"b": 5.460991859436035,
"c": 7.526128768920898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrN | hard_negative | false | null | 0 | 0.437999 | -0.230829 | true | [
"metallic"
] | null |
mp-1078613 | [
"Dy",
"Pt"
] | [
66,
66,
66,
66,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.3596595227718353,
0.6821556687355042
],
[
0.25,
0.14034049212932587,
0.18215565383434296
],
[
0.75,
0.6403405070304871,
0.31784433126449585
],
[
0.75,
0.8596594929695129,
0.8178443312644958
],
[
0.25,
0.8447742462158203,
0.5434495... | {
"a": 4.50699520111084,
"b": 5.530312538146973,
"c": 6.998201847076416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | DyPt | hard_negative | false | null | 0 | 0 | -1.412515 | true | [
"metallic"
] | null |
mp-1078864 | [
"K",
"Ga"
] | [
19,
19,
19,
19,
31,
31,
31,
31
] | 8 | 2 | [
[
0.25,
0.3805840015411377,
0.6772279739379883
],
[
0.25,
0.1194159984588623,
0.17722800374031067
],
[
0.75,
0.6194159984588623,
0.32277199625968933
],
[
0.75,
0.8805840015411377,
0.8227720260620117
],
[
0.25,
0.5688350200653076,
0.02287800... | {
"a": 4.528454780578613,
"b": 6.840871810913086,
"c": 9.514436721801758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | KGa | hard_negative | false | null | 0 | 0.076793 | -0.038284 | true | [
"metallic"
] | null |
mp-1078899 | [
"Ni",
"Lu"
] | [
71,
71,
71,
71,
28,
28,
28,
28
] | 8 | 2 | [
[
0.75,
0.8679140210151672,
0.1798349767923355
],
[
0.75,
0.6320859789848328,
0.6798349618911743
],
[
0.25,
0.13208599388599396,
0.8201650381088257
],
[
0.25,
0.36791399121284485,
0.3201650083065033
],
[
0.75,
0.37397676706314087,
0.0355439... | {
"a": 4.014618396759033,
"b": 5.296616554260254,
"c": 6.886886119842529,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | LuNi | hard_negative | false | null | 0 | 0 | -0.497772 | true | [
"metallic"
] | null |
mp-1078920 | [
"Cu",
"La"
] | [
57,
57,
57,
57,
29,
29,
29,
29
] | 8 | 2 | [
[
0.25,
0.3943023085594177,
0.6760820150375366
],
[
0.25,
0.10569769144058228,
0.176082044839859
],
[
0.75,
0.6056976914405823,
0.323917955160141
],
[
0.75,
0.8943023085594177,
0.8239179849624634
],
[
0.25,
0.896015465259552,
0.532009422779... | {
"a": 4.62182092666626,
"b": 5.621653079986572,
"c": 7.575571537017822,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | LaCu | hard_negative | false | null | 0 | 0 | -0.16841 | true | [
"metallic"
] | null |
mp-1079091 | [
"Cu",
"Pr"
] | [
59,
59,
59,
59,
29,
29,
29,
29
] | 8 | 2 | [
[
0.25,
0.3862922787666321,
0.6786255240440369
],
[
0.25,
0.11370770633220673,
0.17862552404403687
],
[
0.75,
0.6137077212333679,
0.32137447595596313
],
[
0.75,
0.8862922787666321,
0.8213744759559631
],
[
0.25,
0.8911886215209961,
0.5340089... | {
"a": 4.581506252288818,
"b": 5.555868148803711,
"c": 7.484653949737549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PrCu | hard_negative | false | null | 0 | 0 | -0.15714 | true | [
"metallic"
] | null |
mp-1079172 | [
"Se",
"Pb"
] | [
82,
82,
82,
82,
34,
34,
34,
34
] | 8 | 2 | [
[
0.910286009311676,
0.75,
0.8595809936523438
],
[
0.589713990688324,
0.75,
0.35958099365234375
],
[
0.08971399813890457,
0.25,
0.14041900634765625
],
[
0.410286009311676,
0.25,
0.6404190063476562
],
[
0.9517539739608765,
0.75,
0.6423060297... | {
"a": 4.415184020996094,
"b": 4.456450939178467,
"c": 13.219818115234375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PbSe | general_inorganic | false | null | 1.0663 | 0.05258 | -0.619992 | false | null | null |
mp-1079174 | [
"Pd",
"Pu"
] | [
94,
94,
94,
94,
46,
46,
46,
46
] | 8 | 2 | [
[
0.25,
0.3605610132217407,
0.6757259964942932
],
[
0.25,
0.13943900167942047,
0.1757259964942932
],
[
0.75,
0.6394389867782593,
0.3242740035057068
],
[
0.75,
0.8605610132217407,
0.8242740035057068
],
[
0.25,
0.854170024394989,
0.5459240078... | {
"a": 4.44011116027832,
"b": 5.865178108215332,
"c": 7.129345893859863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PuPd | hard_negative | false | null | 0 | 0.108894 | -0.21328 | true | [
"metallic"
] | null |
mp-1079180 | [
"Ho",
"Pt"
] | [
67,
67,
67,
67,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.35962241888046265,
0.682037353515625
],
[
0.25,
0.14037758111953735,
0.1820373386144638
],
[
0.75,
0.6403775811195374,
0.317962646484375
],
[
0.75,
0.8596224188804626,
0.817962646484375
],
[
0.25,
0.8448024988174438,
0.54339355230... | {
"a": 4.498079299926758,
"b": 5.507992744445801,
"c": 6.9553704261779785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | HoPt | hard_negative | false | null | 0 | 0 | -1.422268 | true | [
"metallic"
] | null |
mp-1079231 | [
"K",
"Co"
] | [
19,
19,
19,
19,
27,
27,
27,
27
] | 8 | 2 | [
[
0.75,
0.49382901191711426,
0.15219399333000183
],
[
0.25,
0.5061709880828857,
0.8478059768676758
],
[
0.25,
0.006171000190079212,
0.6521940231323242
],
[
0.75,
0.9938290119171143,
0.34780600666999817
],
[
0.75,
0.501130998134613,
0.554735... | {
"a": 3.699781894683838,
"b": 5.719237804412842,
"c": 10.949193000793457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | KCo | hard_negative | false | null | 0 | 0.816288 | 0.816288 | true | [
"metallic"
] | null |
mp-1079295 | [
"Si",
"Er"
] | [
68,
68,
68,
68,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.8851296305656433,
0.6792055368423462
],
[
0.25,
0.6148703694343567,
0.179205521941185
],
[
0.75,
0.1148703470826149,
0.3207944631576538
],
[
0.75,
0.3851296603679657,
0.8207944631576538
],
[
0.25,
0.3700985610485077,
0.53836041688... | {
"a": 3.788738489151001,
"b": 5.625272274017334,
"c": 7.802444934844971,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ErSi | hard_negative | false | null | 0 | 0 | -0.887121 | true | [
"metallic"
] | null |
mp-1079305 | [
"Tb",
"Pt"
] | [
65,
65,
65,
65,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.35991454124450684,
0.6822076439857483
],
[
0.25,
0.14008545875549316,
0.1822076290845871
],
[
0.75,
0.6400854587554932,
0.3177923560142517
],
[
0.75,
0.8599145412445068,
0.8177923560142517
],
[
0.25,
0.8451570868492126,
0.54349178... | {
"a": 4.514341354370117,
"b": 5.554760456085205,
"c": 7.050748348236084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TbPt | hard_negative | false | null | 0 | 0 | -1.400027 | true | [
"metallic"
] | null |
mp-1079395 | [
"Ge",
"Ce"
] | [
58,
58,
58,
58,
32,
32,
32,
32
] | 8 | 2 | [
[
0.25,
0.3814754784107208,
0.6818475723266602
],
[
0.25,
0.11852451413869858,
0.18184754252433777
],
[
0.75,
0.6185244917869568,
0.31815245747566223
],
[
0.75,
0.8814755082130432,
0.8181524276733398
],
[
0.25,
0.868789792060852,
0.53657156... | {
"a": 4.098446846008301,
"b": 6.011067867279053,
"c": 8.338761329650879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CeGe | hard_negative | false | null | 0 | 0 | -0.703217 | true | [
"metallic"
] | null |
mp-1079443 | [
"Mn",
"Te"
] | [
25,
25,
25,
25,
52,
52,
52,
52
] | 8 | 2 | [
[
0.25,
0.9045829772949219,
0.730925977230072
],
[
0.25,
0.5954170227050781,
0.2309260070323944
],
[
0.75,
0.09541700035333633,
0.2690739929676056
],
[
0.75,
0.40458300709724426,
0.769074022769928
],
[
0.25,
0.24903999269008636,
0.542795002... | {
"a": 3.921046018600464,
"b": 6.895618915557861,
"c": 7.521012783050537,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MnTe | hard_negative | false | null | 0 | 0.191639 | -0.41983 | true | [
"metallic"
] | null |
mp-1079574 | [
"Te",
"Pb"
] | [
52,
52,
52,
52,
82,
82,
82,
82
] | 8 | 2 | [
[
0.9418150186538696,
0.75,
0.6297010183334351
],
[
0.5581849813461304,
0.75,
0.12970100343227386
],
[
0.05818499997258186,
0.25,
0.37029901146888733
],
[
0.44181498885154724,
0.25,
0.8702989816665649
],
[
0.9336040019989014,
0.75,
0.847881... | {
"a": 4.587522029876709,
"b": 4.656686782836914,
"c": 13.934148788452148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TePb | general_inorganic | false | null | 0.8024 | 0.05548 | -0.44835 | false | null | null |
mp-1079694 | [
"I",
"Cs"
] | [
55,
55,
55,
55,
53,
53,
53,
53
] | 8 | 2 | [
[
0.25,
0.03870199993252754,
0.875573992729187
],
[
0.25,
0.5387020111083984,
0.624426007270813
],
[
0.75,
0.9612979888916016,
0.12442599982023239
],
[
0.75,
0.46129798889160156,
0.375573992729187
],
[
0.25,
0.9625530242919922,
0.3753210008... | {
"a": 5.331210136413574,
"b": 5.471365928649902,
"c": 16.469417572021484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CsI | general_inorganic | false | null | 3.1234 | 0.113135 | -1.616011 | false | [
"halide"
] | null |
mp-1079811 | [
"Sm",
"Au"
] | [
62,
62,
62,
62,
79,
79,
79,
79
] | 8 | 2 | [
[
0.25,
0.35260719060897827,
0.6878390312194824
],
[
0.25,
0.14739280939102173,
0.18783901631832123
],
[
0.75,
0.6473928093910217,
0.3121609687805176
],
[
0.75,
0.8526071906089783,
0.8121609687805176
],
[
0.25,
0.8476279973983765,
0.5395652... | {
"a": 4.784147262573242,
"b": 5.682626247406006,
"c": 7.379378795623779,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SmAu | hard_negative | false | null | 0 | 0.007041 | -0.828038 | true | [
"metallic"
] | null |
mp-1079818 | [
"Cr",
"Te"
] | [
24,
24,
24,
24,
52,
52,
52,
52
] | 8 | 2 | [
[
0.75,
0.49695199728012085,
0.7452710270881653
],
[
0.75,
0.9969519972801208,
0.7547289729118347
],
[
0.25,
0.5030480027198792,
0.2547290027141571
],
[
0.25,
0.0030479999259114265,
0.2452709972858429
],
[
0.75,
0.2538760006427765,
0.083227... | {
"a": 4.123281002044678,
"b": 6.273270130157471,
"c": 7.178487777709961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CrTe | hard_negative | false | null | 0 | 0.140691 | -0.247226 | true | [
"metallic"
] | null |
mp-1079915 | [
"Pr",
"Au"
] | [
59,
59,
59,
59,
79,
79,
79,
79
] | 8 | 2 | [
[
0.25,
0.3564754128456116,
0.6867517232894897
],
[
0.25,
0.14352460205554962,
0.18675172328948975
],
[
0.75,
0.6435245871543884,
0.31324827671051025
],
[
0.75,
0.8564754128456116,
0.8132482767105103
],
[
0.25,
0.85152667760849,
0.539884030... | {
"a": 4.855942249298096,
"b": 5.798954010009766,
"c": 7.564761638641357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PrAu | hard_negative | false | null | 0 | 0.001478 | -0.786428 | true | [
"metallic"
] | null |
mp-1079984 | [
"Al",
"Ba"
] | [
56,
56,
56,
56,
13,
13,
13,
13
] | 8 | 2 | [
[
0.25,
0.08593299984931946,
0.678613007068634
],
[
0.75,
0.9140669703483582,
0.32138699293136597
],
[
0.75,
0.5859330296516418,
0.821386992931366
],
[
0.25,
0.41406700015068054,
0.17861300706863403
],
[
0.25,
0.9155480265617371,
0.02261199... | {
"a": 4.70975923538208,
"b": 6.423899173736572,
"c": 9.836801528930664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BaAl | hard_negative | false | null | 0 | 0.077733 | -0.121892 | true | [
"metallic"
] | null |
mp-1080192 | [
"N",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.25,
0.4298799932003021,
0.625012993812561
],
[
0.25,
0.9298800230026245,
0.874987006187439
],
[
0.75,
0.5701199769973755,
0.37498700618743896
],
[
0.75,
0.07011999934911728,
0.12501299381256104
],
[
0.25,
0.39069798588752747,
0.09301900... | {
"a": 3.0123379230499268,
"b": 9.37639045715332,
"c": 10.030352592468262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ti3N4 | hard_negative | false | null | 0.0977 | 0.104579 | -1.560565 | false | null | null |
mp-1080196 | [
"N",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
0.75,
0.915693998336792,
0.0984169989824295
],
[
0.75,
0.415693998336792,
0.4015829861164093
],
[
0.25,
0.08430600166320801,
0.9015830159187317
],
[
0.25,
0.584306001663208,
0.5984169840812683
],
[
0.75,
0.03673499822616577,
0.38505598902... | {
"a": 3.5557351112365723,
"b": 10.863245010375977,
"c": 12.625462532043457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pb3N2 | general_inorganic | false | null | 0.4806 | 0.364614 | 0.364614 | false | null | null |
mp-1080201 | [
"N",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.49048200249671936,
0.25,
0.2544510066509247
],
[
0.009518000297248363,
0.25,
0.7544509768486023
],
[
0.509518027305603,
0.75,
0.745549023151... | {
"a": 5.274998188018799,
"b": 5.873240947723389,
"c": 10.05312728881836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Re3N4 | hard_negative | false | null | 0 | 0.112991 | 0.062149 | true | [
"metallic"
] | null |
mp-1080204 | [
"N",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.505416989326477,
0.25,
0.7575250267982483
],
[
0.994583010673523,
0.25,
0.2575249969959259
],
[
0.49458301067352295,
0.75,
0.242475003004074... | {
"a": 4.681156158447266,
"b": 5.727734088897705,
"c": 9.850386619567871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mn3N4 | hard_negative | false | null | 0 | 0.076293 | -0.203661 | true | [
"metallic"
] | null |
mp-1080307 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.25,
0.5506119728088379,
0.6342779994010925
],
[
0.25,
0.9493880271911621,
0.13427799940109253
],
[
0.75,
0.4493879973888397,
0.36572200059890747
],
[
0.75,
0.05061199888586998,
0.8657220005989075
],
[
0.25,
0.869422972202301,
0.76572698... | {
"a": 4.336143970489502,
"b": 7.075620174407959,
"c": 13.558553695678711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CeSe2 | general_inorganic | false | null | 0.693 | 0.108779 | -1.830349 | false | null | null |
mp-1080433 | [
"Ni",
"Yb"
] | [
70,
70,
70,
70,
28,
28,
28,
28
] | 8 | 2 | [
[
0.25,
0.367391973733902,
0.6798446774482727
],
[
0.25,
0.13260801136493683,
0.1798446625471115
],
[
0.75,
0.6326079964637756,
0.3201553523540497
],
[
0.75,
0.8673920035362244,
0.8201553225517273
],
[
0.25,
0.8745906352996826,
0.5348131656... | {
"a": 4.030763626098633,
"b": 5.317377090454102,
"c": 6.926162242889404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | YbNi | hard_negative | false | null | 0 | 0 | -0.496097 | true | [
"metallic"
] | null |
mp-1080443 | [
"Cu",
"Y"
] | [
39,
39,
39,
39,
29,
29,
29,
29
] | 8 | 2 | [
[
0.25,
0.36714234948158264,
0.682060956954956
],
[
0.25,
0.13285766541957855,
0.18206092715263367
],
[
0.75,
0.6328576803207397,
0.31793907284736633
],
[
0.75,
0.8671423196792603,
0.817939043045044
],
[
0.25,
0.8770546317100525,
0.53132402... | {
"a": 4.488525867462158,
"b": 5.326450347900391,
"c": 7.1768107414245605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | YCu | hard_negative | false | null | 0 | 0 | -0.245903 | true | [
"metallic"
] | null |
mp-1080451 | [
"Pd",
"Tb"
] | [
65,
65,
65,
65,
46,
46,
46,
46
] | 8 | 2 | [
[
0.25,
0.3580421805381775,
0.6832269430160522
],
[
0.25,
0.1419578343629837,
0.18322697281837463
],
[
0.75,
0.6419578194618225,
0.31677302718162537
],
[
0.75,
0.8580421805381775,
0.8167730569839478
],
[
0.25,
0.8472987413406372,
0.54146355... | {
"a": 4.616278171539307,
"b": 5.524188995361328,
"c": 6.9813232421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TbPd | hard_negative | false | null | 0 | 0 | -0.953385 | true | [
"metallic"
] | null |
mp-1080459 | [
"Ge",
"Te"
] | [
32,
32,
32,
32,
52,
52,
52,
52
] | 8 | 2 | [
[
0.25,
0.3872196078300476,
0.6323416233062744
],
[
0.25,
0.11278039216995239,
0.13234159350395203
],
[
0.75,
0.6127803921699524,
0.367658406496048
],
[
0.75,
0.8872196078300476,
0.8676583766937256
],
[
0.25,
0.5022179484367371,
0.855376899... | {
"a": 4.107692718505859,
"b": 4.819138050079346,
"c": 12.057062149047852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GeTe | general_inorganic | false | null | 0.155 | 0.028 | -0.007468 | false | null | null |
mp-1080485 | [
"Nd",
"Pt"
] | [
60,
60,
60,
60,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.3616558313369751,
0.6829975843429565
],
[
0.25,
0.1383441835641861,
0.18299755454063416
],
[
0.75,
0.6383441686630249,
0.31700244545936584
],
[
0.75,
0.8616558313369751,
0.8170024156570435
],
[
0.25,
0.8472918272018433,
0.54413181... | {
"a": 4.599470138549805,
"b": 5.703862190246582,
"c": 7.343498229980469,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NdPt | hard_negative | false | null | 0 | 0 | -1.14136 | true | [
"metallic"
] | null |
mp-1080709 | [
"Nd",
"Au"
] | [
60,
60,
60,
60,
79,
79,
79,
79
] | 8 | 2 | [
[
0.25,
0.35451528429985046,
0.6869479417800903
],
[
0.25,
0.14548473060131073,
0.18694795668125153
],
[
0.75,
0.6454847455024719,
0.3130520284175873
],
[
0.75,
0.8545152544975281,
0.8130520582199097
],
[
0.25,
0.8498777747154236,
0.5392565... | {
"a": 4.824656963348389,
"b": 5.757164478302002,
"c": 7.499664306640625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NdAu | hard_negative | false | null | 0 | 0.002588 | -0.808294 | true | [
"metallic"
] | null |
mp-1084808 | [
"Yb",
"Au"
] | [
70,
70,
70,
70,
79,
79,
79,
79
] | 8 | 2 | [
[
0.25,
0.3451893627643585,
0.6879152655601501
],
[
0.25,
0.15481062233448029,
0.18791526556015015
],
[
0.75,
0.6548106074333191,
0.31208473443984985
],
[
0.75,
0.8451893925666809,
0.8120847344398499
],
[
0.25,
0.8388546109199524,
0.5414659... | {
"a": 4.625100612640381,
"b": 5.521291732788086,
"c": 7.009058952331543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | YbAu | hard_negative | false | null | 0 | 0 | -1.00333 | true | [
"metallic"
] | null |
mp-1087502 | [
"Pd",
"Ho"
] | [
67,
67,
67,
67,
46,
46,
46,
46
] | 8 | 2 | [
[
0.25,
0.3566776514053345,
0.6835076808929443
],
[
0.25,
0.14332233369350433,
0.18350771069526672
],
[
0.75,
0.6433223485946655,
0.3164922893047333
],
[
0.75,
0.8566776514053345,
0.8164923191070557
],
[
0.25,
0.8460622429847717,
0.54080432... | {
"a": 4.595677852630615,
"b": 5.481686115264893,
"c": 6.875942230224609,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | HoPd | hard_negative | false | null | 0 | 0 | -0.973586 | true | [
"metallic"
] | null |
mp-1087547 | [
"Cu",
"Eu"
] | [
63,
63,
63,
63,
29,
29,
29,
29
] | 8 | 2 | [
[
0.25,
0.3751295506954193,
0.678794264793396
],
[
0.25,
0.12487045675516129,
0.178794264793396
],
[
0.75,
0.6248704791069031,
0.321205735206604
],
[
0.75,
0.8751295208930969,
0.821205735206604
],
[
0.25,
0.9002248048782349,
0.5286841988563... | {
"a": 4.2926344871521,
"b": 5.928767681121826,
"c": 7.902065753936768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | EuCu | hard_negative | false | null | 0 | 0 | -0.136137 | true | [
"metallic"
] | null |
mp-1094067 | [
"F",
"Sc"
] | [
21,
21,
21,
21,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.9604169726371765,
0.6311789751052856,
0.75
],
[
0.4604170024394989,
0.8688210248947144,
0.25
],
[
0.5395830273628235,
0.13117900490760803,
0.75
],
[
0.0395830012857914,
0.36882099509239197,
0.25
],
[
0.3190760016441345,
0.15253500640392303,... | {
"a": 4.815155029296875,
"b": 5.471598148345947,
"c": 6.96614408493042,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ScF3 | general_inorganic | false | null | 5.7198 | 0.108479 | -4.109387 | false | [
"halide"
] | null |
mp-1094260 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
50,
50,
50,
50
] | 8 | 2 | [
[
0.25,
0.10493200272321701,
0.12486299872398376
],
[
0.25,
0.6049320101737976,
0.37513700127601624
],
[
0.75,
0.3950679898262024,
0.6248630285263062
],
[
0.75,
0.8950679898262024,
0.8751369714736938
],
[
0.25,
0.10624799877405167,
0.624987... | {
"a": 5.263280868530273,
"b": 5.803485870361328,
"c": 5.972245216369629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZrSn | hard_negative | false | null | 0 | 0.153329 | -0.448815 | true | [
"metallic"
] | null |
mp-1094337 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22,
22,
22
] | 8 | 2 | [
[
0.25,
0.08374500274658203,
0.12519200146198273
],
[
0.25,
0.583745002746582,
0.37480801343917847
],
[
0.75,
0.41625499725341797,
0.6251919865608215
],
[
0.75,
0.916254997253418,
0.8748080134391785
],
[
0.25,
0.08463799953460693,
0.6256989... | {
"a": 4.902376174926758,
"b": 5.247951984405518,
"c": 6.0573201179504395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MgTi | hard_negative | false | null | 0 | 0.267273 | 0.267273 | true | [
"metallic"
] | null |
mp-1095223 | [
"O",
"F"
] | [
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.25,
0.9189550876617432,
0.380418598651886
],
[
0.25,
0.5810449123382568,
0.880418598651886
],
[
0.75,
0.08104492723941803,
0.619581401348114
],
[
0.75,
0.4189550578594208,
0.11958138644695282
],
[
0.25,
0.8090997338294983,
0.95319700241... | {
"a": 3.1497533321380615,
"b": 5.411342620849609,
"c": 9.580793380737305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | OF2 | general_inorganic | false | null | 2.1241 | 0 | -0.496056 | false | [
"oxide",
"halide"
] | null |
mp-1095432 | [
"H",
"W"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
74,
74,
74,
74
] | 12 | 2 | [
[
0.25,
0.6129050254821777,
0.926052987575531
],
[
0.25,
0.11290500313043594,
0.573947012424469
],
[
0.75,
0.38709500432014465,
0.0739469975233078
],
[
0.75,
0.8870949745178223,
0.426052987575531
],
[
0.25,
0.4753530025482178,
0.33016899228... | {
"a": 3.11346697807312,
"b": 5.05919885635376,
"c": 5.36393404006958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | H2W | hard_negative | false | null | 0 | 0.180054 | 0.180054 | true | [
"metallic"
] | null |
mp-1095519 | [
"In",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
49,
49,
49,
49
] | 12 | 2 | [
[
0.25,
0.037751246243715286,
0.29801779985427856
],
[
0.25,
0.5377512574195862,
0.20198220014572144
],
[
0.75,
0.9622487425804138,
0.7019822001457214
],
[
0.75,
0.4622487425804138,
0.7980177998542786
],
[
0.25,
0.18013492226600647,
0.93451... | {
"a": 5.575306415557861,
"b": 7.182404518127441,
"c": 10.278766632080078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Eu2In | hard_negative | false | null | 0 | 0 | -0.326387 | true | [
"metallic"
] | null |
mp-1095642 | [
"Ge",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
32,
32,
32,
32
] | 12 | 2 | [
[
0.25,
0.02175056003034115,
0.3202844560146332
],
[
0.25,
0.5217505693435669,
0.17971554398536682
],
[
0.75,
0.9782494306564331,
0.6797155141830444
],
[
0.75,
0.4782494306564331,
0.8202844858169556
],
[
0.25,
0.15416434407234192,
0.9221939... | {
"a": 4.97731351852417,
"b": 7.721255302429199,
"c": 9.407282829284668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Eu2Ge | hard_negative | false | null | 0 | 0 | -0.69883 | true | [
"metallic"
] | null |
mp-1095658 | [
"Tb",
"Au"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.8512443900108337,
0.9153054356575012
],
[
0.25,
0.35124441981315613,
0.5846945643424988
],
[
0.75,
0.14875559508800507,
0.08469454944133759
],
[
0.75,
0.6487556099891663,
0.4153054356575012
],
[
0.25,
0.49026739597320557,
0.174622... | {
"a": 4.97480583190918,
"b": 7.1102681159973145,
"c": 8.92548942565918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb2Au | hard_negative | false | null | 0 | 0 | -0.619824 | true | [
"metallic"
] | null |
mp-1095690 | [
"Tm",
"Au"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.8522636294364929,
0.918813169002533
],
[
0.25,
0.3522636294364929,
0.581186830997467
],
[
0.75,
0.14773637056350708,
0.08118683099746704
],
[
0.75,
0.6477363705635071,
0.41881316900253296
],
[
0.25,
0.48704370856285095,
0.17607994... | {
"a": 4.8685808181762695,
"b": 6.984678745269775,
"c": 8.735679626464844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tm2Au | hard_negative | false | null | 0 | 0 | -0.764342 | true | [
"metallic"
] | null |
mp-1099 | [
"Ni",
"Ge"
] | [
28,
28,
28,
28,
32,
32,
32,
32
] | 8 | 2 | [
[
0.25,
0.5055427551269531,
0.6907339096069336
],
[
0.75,
0.4944572150707245,
0.309266060590744
],
[
0.25,
0.005542779807001352,
0.8092660903930664
],
[
0.75,
0.9944572448730469,
0.1907339245080948
],
[
0.25,
0.6896564960479736,
0.086982578... | {
"a": 3.450918436050415,
"b": 5.329654216766357,
"c": 5.770729064941406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NiGe | hard_negative | false | null | 0 | 0 | -0.265753 | true | [
"metallic"
] | null |
mp-1100458 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
[
0.75,
0.8867570161819458,
0.6385560035705566
],
[
0.25,
0.7049340009689331,
0.10223200172185898
],
[
0.75,
0.2049340009689331,
0.3977679908275604
],
[
0.25,
0.3867569863796234,
0.8614439964294434
],
[
0.25,
0.1132429987192154,
0.361443996... | {
"a": 6.023839950561523,
"b": 7.3790740966796875,
"c": 9.447521209716797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MgSi2 | hard_negative | false | null | 0 | 0.218074 | 0.163774 | true | [
"metallic"
] | null |
mp-1101210 | [
"F",
"V"
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.2936159074306488,
0.08555085211992264,
0.25
],
[
0.7936158776283264,
0.41444915533065796,
0.75
],
[
0.2063840925693512,
0.585550844669342,
0.25
],
[
0.7063841223716736,
0.914449155330658,
0.75
],
[
0.026801979169249535,
0.0675489529967308,
... | {
"a": 4.746817588806152,
"b": 8.088900566101074,
"c": 9.592248916625977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | VF5 | general_inorganic | false | null | 3.2853 | 0.048954 | -2.792071 | false | [
"halide"
] | null |
mp-1101799 | [
"P",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
15,
15,
15,
15
] | 12 | 2 | [
[
0.25,
0.33956900238990784,
0.4275670051574707
],
[
0.25,
0.8395689725875854,
0.0724330022931099
],
[
0.75,
0.6604310274124146,
0.5724329948425293
],
[
0.75,
0.16043099761009216,
0.9275670051574707
],
[
0.25,
0.48125699162483215,
0.8262040... | {
"a": 5.490429878234863,
"b": 8.420260429382324,
"c": 10.610283851623535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Rb2P | hard_negative | false | null | 0 | 0.237025 | -0.002573 | true | [
"metallic"
] | null |
mp-1101810 | [
"Ge",
"W"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
74,
74,
74,
74
] | 12 | 2 | [
[
0.25,
0.36628973484039307,
0.45970618724823
],
[
0.25,
0.8662897348403931,
0.040293820202350616
],
[
0.75,
0.6337102651596069,
0.54029381275177
],
[
0.75,
0.13371026515960693,
0.95970618724823
],
[
0.25,
0.4353122115135193,
0.868634343147... | {
"a": 3.468574047088623,
"b": 6.378048419952393,
"c": 8.543130874633789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ge2W | hard_negative | false | null | 0 | 0.068305 | 0.068305 | true | [
"metallic"
] | null |
mp-1101816 | [
"Lu",
"Au"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.852670431137085,
0.9206233620643616
],
[
0.25,
0.35267043113708496,
0.5793766379356384
],
[
0.75,
0.14732956886291504,
0.07937663048505783
],
[
0.75,
0.647329568862915,
0.4206233620643616
],
[
0.25,
0.48482149839401245,
0.17689464... | {
"a": 4.809684753417969,
"b": 6.926177978515625,
"c": 8.667624473571777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Lu2Au | hard_negative | false | null | 0 | 0 | -0.777441 | true | [
"metallic"
] | null |
mp-1101843 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.13608500361442566,
0.16605499386787415
],
[
0.25,
0.36391499638557434,
0.6660550236701965
],
[
0.75,
0.8639150261878967,
0.8339449763298035
],
[
0.75,
0.6360849738121033,
0.33394500613212585
],
[
0.25,
0.38746801018714905,
0.39159... | {
"a": 3.5497050285339355,
"b": 5.745031833648682,
"c": 8.28469467163086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PbO2 | hard_negative | false | null | 0 | 0.056563 | -1.243084 | true | [
"oxide",
"metallic"
] | null |
mp-1101848 | [
"Al",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
13,
13,
13,
13
] | 12 | 2 | [
[
0.25,
0.3054022789001465,
0.9219171404838562
],
[
0.25,
0.8054022789001465,
0.5780828595161438
],
[
0.75,
0.6945977210998535,
0.07808288186788559
],
[
0.75,
0.19459772109985352,
0.4219171106815338
],
[
0.25,
0.47671645879745483,
0.2976962... | {
"a": 5.2595977783203125,
"b": 6.745246887207031,
"c": 9.8563232421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nd2Al | hard_negative | false | null | 0 | 0.009161 | -0.295329 | true | [
"metallic"
] | null |
mp-1101864 | [
"O",
"Pr"
] | [
59,
59,
59,
59,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.256864994764328,
0.3888149857521057
],
[
0.25,
0.7568650245666504,
0.1111849993467331
],
[
0.75,
0.7431349754333496,
0.6111850142478943
],
[
0.75,
0.243135005235672,
0.8888149857521057
],
[
0.25,
0.13975700736045837,
0.07830599695... | {
"a": 3.72933292388916,
"b": 6.322257041931152,
"c": 7.269554138183594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PrO2 | hard_negative | false | null | 0 | 0.113079 | -2.994646 | true | [
"oxide",
"metallic"
] | null |
mp-1101892 | [
"As",
"Ce"
] | [
58,
58,
58,
58,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.25,
0.3023079037666321,
0.14814750850200653
],
[
0.25,
0.8023079037666321,
0.3518524765968323
],
[
0.75,
0.6976920962333679,
0.8518524765968323
],
[
0.75,
0.19769209623336792,
0.6481475234031677
],
[
0.25,
0.39739811420440674,
0.4536454... | {
"a": 3.9584107398986816,
"b": 7.1336669921875,
"c": 9.732041358947754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CeAs2 | hard_negative | false | null | 0.0693 | 0.051509 | -1.122266 | false | null | null |
mp-1101938 | [
"B",
"Fe"
] | [
26,
26,
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] | 12 | 2 | [
[
0.37595200538635254,
0.75,
0.48043298721313477
],
[
0.12404800206422806,
0.75,
0.9804329872131348
],
[
0.6240479946136475,
0.25,
0.5195670127868652
],
[
0.8759520053863525,
0.25,
0.01956699974834919
],
[
0.10660199820995331,
0.069283999502658... | {
"a": 3.7418038845062256,
"b": 4.808047771453857,
"c": 4.820403099060059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | FeB2 | general_inorganic | false | null | 0.5154 | 0 | -0.296047 | false | null | null |
mp-1101944 | [
"Pd",
"Tl"
] | [
81,
81,
81,
81,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
0.25,
0.8215299844741821,
0.6021260023117065
],
[
0.25,
0.3215300142765045,
0.8978739976882935
],
[
0.75,
0.17847000062465668,
0.39787399768829346
],
[
0.75,
0.6784700155258179,
0.10212600231170654
],
[
0.25,
0.8430179953575134,
0.9279639... | {
"a": 4.267059803009033,
"b": 5.85359001159668,
"c": 8.60006046295166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TlPd2 | hard_negative | false | null | 0 | 0.00718 | -0.229214 | true | [
"metallic"
] | null |
mp-1101969 | [
"S",
"Ti"
] | [
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.25,
0.244937002658844,
0.11442200094461441
],
[
0.25,
0.744937002658844,
0.3855780065059662
],
[
0.75,
0.755062997341156,
0.8855779767036438
],
[
0.75,
0.255062997341156,
0.6144220232963562
],
[
0.25,
0.36497199535369873,
0.416721999645... | {
"a": 3.6042230129241943,
"b": 6.627529144287109,
"c": 7.961516857147217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TiS2 | hard_negative | false | null | 0 | 0.28352 | -1.323994 | true | [
"sulfide",
"metallic"
] | null |
mp-1101972 | [
"F",
"Cd"
] | [
48,
48,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.25,
0.24667176604270935,
0.39087557792663574
],
[
0.25,
0.746671736240387,
0.10912440717220306
],
[
0.75,
0.753328263759613,
0.6091244220733643
],
[
0.75,
0.25332823395729065,
0.8908755779266357
],
[
0.25,
0.1416526734828949,
0.07802444... | {
"a": 3.5602147579193115,
"b": 5.844573497772217,
"c": 6.950013637542725,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CdF2 | general_inorganic | false | null | 2.7418 | 0.029229 | -2.428337 | false | [
"halide"
] | null |
mp-1102018 | [
"P",
"Hf"
] | [
72,
72,
72,
72,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.25,
0.27950340509414673,
0.836555004119873
],
[
0.25,
0.7795034050941467,
0.663444995880127
],
[
0.75,
0.7204965949058533,
0.16344498097896576
],
[
0.75,
0.22049659490585327,
0.33655503392219543
],
[
0.25,
0.8917844295501709,
0.96064001... | {
"a": 3.497861862182617,
"b": 6.473016262054443,
"c": 8.65235424041748,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | HfP2 | hard_negative | false | null | 0 | 0 | -1.001727 | true | [
"metallic"
] | null |
mp-1102087 | [
"O",
"Te"
] | [
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.7394269704818726,
0.9387959837913513
],
[
0.25,
0.23942700028419495,
0.5612040162086487
],
[
0.75,
0.26057299971580505,
0.06120400130748749
],
[
0.75,
0.7605730295181274,
0.4387960135936737
],
[
0.25,
0.6319500207901001,
0.5388739... | {
"a": 3.577636957168579,
"b": 5.8556671142578125,
"c": 8.024007797241211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TeO2 | general_inorganic | false | null | 2.3309 | 0.1186 | -1.37646 | false | [
"oxide"
] | null |
mp-1102090 | [
"Ga",
"Au"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.37551799416542053,
0.9403960108757019
],
[
0.25,
0.8755180239677429,
0.5596039891242981
],
[
0.75,
0.6244819760322571,
0.05960400030016899
],
[
0.75,
0.12448199838399887,
0.4403960108757019
],
[
0.25,
0.9461069703102112,
0.1417039... | {
"a": 3.6490139961242676,
"b": 7.2826762199401855,
"c": 8.45403003692627,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ga2Au | hard_negative | false | null | 0 | 0.098094 | -0.135035 | true | [
"metallic"
] | null |
mp-1102093 | [
"I",
"Eu"
] | [
63,
63,
63,
63,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
0.75,
0.870663046836853,
0.8284405469894409
],
[
0.75,
0.629336953163147,
0.3284405469894409
],
[
0.25,
0.12933698296546936,
0.1715594381093979
],
[
0.25,
0.37066301703453064,
0.6715594530105591
],
[
0.25,
0.12588249146938324,
0.892678081... | {
"a": 4.885920524597168,
"b": 8.42455005645752,
"c": 12.371406555175781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | EuI2 | general_inorganic | false | null | 1.3259 | 0 | -1.874846 | false | [
"halide"
] | null |
mp-1102098 | [
"Nd",
"Au"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.8503419756889343,
0.9109264612197876
],
[
0.25,
0.35034194588661194,
0.5890735387802124
],
[
0.75,
0.14965803921222687,
0.0890735536813736
],
[
0.75,
0.6496580243110657,
0.4109264314174652
],
[
0.25,
0.49599358439445496,
0.1733168... | {
"a": 5.096895217895508,
"b": 7.312537670135498,
"c": 9.27315616607666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nd2Au | hard_negative | false | null | 0 | 0 | -0.552289 | true | [
"metallic"
] | null |
mp-1102104 | [
"Ho",
"Pt"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
78,
78,
78,
78
] | 12 | 2 | [
[
0.25,
0.8567343950271606,
0.9188381433486938
],
[
0.25,
0.35673439502716064,
0.5811618566513062
],
[
0.75,
0.14326560497283936,
0.08116184920072556
],
[
0.75,
0.6432656049728394,
0.41883814334869385
],
[
0.25,
0.99112468957901,
0.33308729... | {
"a": 4.7352070808410645,
"b": 7.0806884765625,
"c": 8.722879409790039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ho2Pt | hard_negative | false | null | 0 | 0 | -1.070042 | true | [
"metallic"
] | null |
mp-1102116 | [
"As",
"U"
] | [
92,
92,
92,
92,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.25,
0.7068089842796326,
0.14817599952220917
],
[
0.25,
0.20680899918079376,
0.35182398557662964
],
[
0.75,
0.29319098591804504,
0.8518239855766296
],
[
0.75,
0.7931910157203674,
0.6481760144233704
],
[
0.25,
0.6055729985237122,
0.453153... | {
"a": 3.882082939147949,
"b": 7.12992000579834,
"c": 9.390999794006348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | UAs2 | hard_negative | false | null | 0 | 0.071059 | -0.800044 | true | [
"metallic"
] | null |
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