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-1067236 | [
"Cd",
"Pt"
] | [
48,
48,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0.5
]
] | {
"a": 5.771445274353027,
"b": 7.862024784088135,
"c": 2.834688425064087,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CdPt3 | hard_negative | false | null | 0 | 0 | -0.169653 | true | [
"metallic"
] | null |
mp-1069676 | [
"Na",
"Cl"
] | [
11,
11,
11,
11,
11,
11,
17,
17,
17,
17
] | 10 | 2 | [
[
0.5,
0,
0
],
[
0,
0.6689890027046204,
0
],
[
0.5,
0.8310109972953796,
0
],
[
0,
0.5,
0
],
[
0.5,
0.16898900270462036,
0
],
[
0,
0.33101099729537964,
0
],
[
0.5,
0.5865979790687561,
0.5
],
[
0,
0... | {
"a": 3.519901990890503,
"b": 20.340511322021484,
"c": 3.5276360511779785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Na3Cl2 | hard_negative | false | null | 0 | 0.168702 | -1.462019 | true | [
"halide",
"metallic"
] | null |
mp-1070127 | [
"H",
"Ge"
] | [
32,
32,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.42258700728416443,
0,
0
],
[
0.577413022518158,
0,
0
],
[
0.25,
0.75,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.922586977481842,
0.5,
0
],
[
0.07741300016641617,
0.5,
... | {
"a": 4.941837787628174,
"b": 5.191115856170654,
"c": 5.205687046051025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | GeH4 | hard_negative | false | null | 0 | 0.512381 | 0.476777 | true | [
"metallic"
] | null |
mp-1072 | [
"Ga",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 36 | 2 | [
[
0.5,
0.3918648660182953,
0.5
],
[
0,
0.10813513398170471,
0.5
],
[
0.5,
0.21603284776210785,
0
],
[
0,
0.28396716713905334,
0
],
[
0,
0.5,
0
],
[
0,
0.8918648362159729,
0.5
],
[
0.5,
0.6081351637840271,
0.5... | {
"a": 3.757509708404541,
"b": 40.29085159301758,
"c": 3.7455506324768066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Nb5Ga13 | hard_negative | false | null | 0 | 0.07046 | -0.289394 | true | [
"metallic"
] | null |
mp-1073299 | [
"Mg",
"Si"
] | [
12,
12,
14,
14,
14,
14
] | 6 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.16423800587654114,
0.5
],
[
0.5,
0.33576199412345886,
0.5
],
[
0.5,
0.6642379760742188,
0.5
],
[
0,
0.8357620239257812,
0.5
]
] | {
"a": 4.433194160461426,
"b": 8.053350448608398,
"c": 2.704324960708618,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | MgSi2 | hard_negative | false | null | 0 | 0.272642 | 0.218343 | true | [
"metallic"
] | null |
mp-1077015 | [
"Na",
"Cl"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
17,
17,
17,
17
] | 12 | 2 | [
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.3035939931869507,
0.5
],
[
0.5,
0.19640600681304932,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.8035939931869507,
0.5
],
[
0,
0.6964060068130493,
0.... | {
"a": 6.431585788726807,
"b": 13.263731956481934,
"c": 4.027377128601074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Na2Cl | hard_negative | false | null | 0 | 0.232709 | -1.126225 | true | [
"halide",
"metallic"
] | null |
mp-1077096 | [
"N",
"Re"
] | [
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
],
[
0.5,
0.8115710020065308,
0.5
],
[
0.5,
0.18842899799346924,
0.5
],
[
0.8857190012931824,
0,
0
],
[
0.11428099870681763,
... | {
"a": 5.711609840393066,
"b": 7.732128143310547,
"c": 2.832037925720215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ReN2 | hard_negative | false | null | 0 | 0.160226 | 0.120683 | true | [
"metallic"
] | null |
mp-1077225 | [
"Pd",
"Hf"
] | [
72,
72,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.33329901099205017,
0.5
],
[
0,
0.16670100390911102,
0.5
],
[
0.5,
0.16081500053405762,
0
],
[
0,
0.3391849994659424,
0
],
[
0.5,
0,
0.5
],
[
0,
0.83329898118... | {
"a": 2.8162119388580322,
"b": 13.484674453735352,
"c": 13.123394012451172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | HfPd5 | hard_negative | false | null | 0 | 1.570702 | 0.920538 | true | [
"metallic"
] | null |
mp-1077593 | [
"Sn",
"Sm"
] | [
62,
62,
62,
62,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0.856090247631073,
0
],
[
0.5,
0.643909752368927,
0
],
[
0.5,
0.3560902774333954,
0
],
[
0,
0.14390972256660461,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.687633752822876,
0.5
],
[
0.5,
0.812... | {
"a": 4.440156936645508,
"b": 16.23301887512207,
"c": 4.529078960418701,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | SmSn2 | hard_negative | false | null | 0 | 0 | -0.610048 | true | [
"metallic"
] | null |
mp-1077735 | [
"Sn",
"La"
] | [
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0.8567788004875183,
0
],
[
0.5,
0.6432211995124817,
0
],
[
0.5,
0.3567788302898407,
0
],
[
0,
0.1432211846113205,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.690960168838501,
0.5
],
[
0.5,
0.80... | {
"a": 4.522505760192871,
"b": 16.77207374572754,
"c": 4.682757377624512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | LaSn2 | hard_negative | false | null | 0 | 0.0085 | -0.720029 | true | [
"metallic"
] | null |
mp-1078895 | [
"Mn",
"Pd"
] | [
25,
25,
25,
25,
25,
25,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0,
0,
0
],
[
0.5,
0.22434142231941223,
0.5
],
[
0.5,
0.7756586074829102,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.7243413925170898,
0.5
],
[
0,
0.27565857768058777,
0.5
],
[
0.5,
0,
0
],
[
0.25,
0.75,
... | {
"a": 7.169126033782959,
"b": 8.167900085449219,
"c": 4.099116325378418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Mn3Pd5 | hard_negative | false | null | 0 | 0 | -0.252431 | true | [
"metallic"
] | null |
mp-1079090 | [
"Sn",
"Er"
] | [
68,
68,
68,
68,
68,
68,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0,
0,
0.5
],
[
0,
0.6885874271392822,
0
],
[
0.5,
0.8114125728607178,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.18858742713928223,
0
],
[
0,
0.3114125728607178,
0
],
[
0.5,
0,
0
],
[
0,
0.596801996231079... | {
"a": 4.356544017791748,
"b": 26.47338104248047,
"c": 4.405623912811279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Er3Sn7 | hard_negative | false | null | 0 | 0 | -0.503973 | true | [
"metallic"
] | null |
mp-1079131 | [
"V",
"Ir"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
77,
77,
77,
77,
77,
77,
77,
77
] | 16 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0.5,
0.28508710861206055,
0.5
],
[
0.5,
0.7149128913879395,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0.7850871086120605,
0.5
],
[
0,
0.21491289138793945,
0.5
... | {
"a": 7.159482002258301,
"b": 7.7451677322387695,
"c": 3.960120677947998,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | VIr | hard_negative | false | null | 0 | 0.025474 | -0.58311 | true | [
"metallic"
] | null |
mp-1079218 | [
"Sn",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0,
0,
0.5
],
[
0,
0.688178300857544,
0
],
[
0.5,
0.811821699142456,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.18817828595638275,
0
],
[
0,
0.31182172894477844,
0
],
[
0.5,
0,
0
],
[
0,
0.5966109037399292... | {
"a": 4.366767883300781,
"b": 26.60258674621582,
"c": 4.407626152038574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ho3Sn7 | hard_negative | false | null | 0 | 0 | -0.517461 | true | [
"metallic"
] | null |
mp-1079241 | [
"Si",
"Ce"
] | [
58,
58,
58,
58,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 18 | 2 | [
[
0.5,
0.20425400137901306,
0
],
[
0.5,
0.7957460284233093,
0
],
[
0,
0.7042539715766907,
0
],
[
0,
0.29574599862098694,
0
],
[
0.5,
0,
0.5
],
[
0.1888049989938736,
0.8676589727401733,
0.5
],
[
0.8111950159072876,
... | {
"a": 7.054967880249023,
"b": 9.981388092041016,
"c": 4.442739963531494,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ce2Si7 | hard_negative | false | null | 0 | 0.096056 | -0.355818 | true | [
"metallic"
] | null |
mp-1079273 | [
"Sn",
"La"
] | [
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0,
0.8169268369674683,
0
],
[
0.5,
0.6830731630325317,
0
],
[
0,
0,
0
],
[
0.5,
0.3169268071651459,
0
],
[
0,
0.18307319283485413,
0
],
[
0.5,
0.5,
0
],
[
0,
0.7141302824020386,
0.5
],
[
0.5,
0.... | {
"a": 4.57637357711792,
"b": 26.91227912902832,
"c": 4.686845302581787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | La3Sn7 | hard_negative | false | null | 0 | 0 | -0.670947 | true | [
"metallic"
] | null |
mp-1079704 | [
"Sn",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0,
0,
0.5
],
[
0,
0.6873459815979004,
0
],
[
0.5,
0.8126540184020996,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.1873459666967392,
0
],
[
0,
0.312654048204422,
0
],
[
0.5,
0,
0
],
[
0,
0.5960558652877808,... | {
"a": 4.3858489990234375,
"b": 26.8972225189209,
"c": 4.420072555541992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Tb3Sn7 | hard_negative | false | null | 0 | 0 | -0.551751 | true | [
"metallic"
] | null |
mp-1080641 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 108 | 2 | [
[
0.19727103412151337,
0.0819622054696083,
0.29345545172691345
],
[
0.8027289509773254,
0.9180377721786499,
0.29345545172691345
],
[
0.8027289509773254,
0.0819622054696083,
0.7065445184707642
],
[
0.19727103412151337,
0.9180377721786499,
0.7065445184707642... | {
"a": 24.171762466430664,
"b": 31.9543514251709,
"c": 12.60640811920166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CeSe2 | general_inorganic | false | null | 0.9695 | 0.545541 | -1.393587 | false | null | null |
mp-1096770 | [
"Cl",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
17,
17,
17,
17,
17,
17,
17,
17
] | 14 | 2 | [
[
0.25,
0.75,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.75,
0.75,
0.5
],
[
0,
0.5,
0
],
[
0.7343209981918335,
0,
0.5
],
[
0.2656790018081665,
0,
0.5
],
[
0.5,... | {
"a": 7.046656131744385,
"b": 9.764942169189453,
"c": 3.531064987182617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ni3Cl4 | hard_negative | false | null | 0 | 0.265005 | -0.577995 | true | [
"halide",
"metallic"
] | null |
mp-1096936 | [
"O",
"Cs"
] | [
55,
55,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.4002920091152191,
0.5
],
[
0.5,
0.5997080206871033,
0.5
],
[
0,
0.9002919793128967,
0.5
],
[
0,
0.09970799833536148,
0.5
]
] | {
"a": 4.440489768981934,
"b": 6.806881904602051,
"c": 4.149303913116455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CsO2 | hard_negative | false | null | 0 | 0.094047 | -0.916468 | true | [
"oxide",
"metallic"
] | null |
mp-1097884 | [
"Be",
"F"
] | [
4,
4,
9,
9,
9,
9
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.6479460000991821,
0.5
],
[
0.5,
0.35205399990081787,
0.5
],
[
0,
0.14794600009918213,
0.5
],
[
0,
0.8520539999008179,
0.5
]
] | {
"a": 4.5972981452941895,
"b": 7.357123851776123,
"c": 2.3958981037139893,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | BeF2 | general_inorganic | false | null | 6.2666 | 0.480901 | -3.070175 | false | [
"halide"
] | null |
mp-1102394 | [
"B",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 22 | 2 | [
[
0,
0,
0
],
[
0,
0.6142423748970032,
0
],
[
0.5,
0.8857576251029968,
0
],
[
0,
0.8056647777557373,
0.5
],
[
0.5,
0.6943352222442627,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.11424235254526138,
0
],
[
0,
... | {
"a": 3.1667063236236572,
"b": 22.890989303588867,
"c": 3.3168909549713135,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Nb5B6 | hard_negative | false | null | 0 | 0 | -0.798194 | true | [
"metallic"
] | null |
mp-1105069 | [
"Sn",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 28 | 2 | [
[
0,
0.7027950286865234,
0
],
[
0.5,
0.7972049713134766,
0
],
[
0,
0.5678470134735107,
0
],
[
0.5,
0.9321529865264893,
0
],
[
0.5,
0.20279499888420105,
0
],
[
0,
0.29720500111579895,
0
],
[
0.5,
0.067846998572349... | {
"a": 4.706178188323975,
"b": 35.6535530090332,
"c": 4.743169784545898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | La2Sn5 | hard_negative | false | null | 0 | 0.025404 | -0.615817 | true | [
"metallic"
] | null |
mp-1106149 | [
"C",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
6,
6,
6,
6,
6,
6
] | 16 | 2 | [
[
0,
0,
0
],
[
0.276203989982605,
0.8757429718971252,
0.5
],
[
0.723796010017395,
0.12425699830055237,
0.5
],
[
0.276203989982605,
0.12425699830055237,
0.5
],
[
0.723796010017395,
0.8757429718971252,
0.5
],
[
0.5,
0.5,
0
]... | {
"a": 6.922849178314209,
"b": 10.590721130371094,
"c": 2.99515700340271,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ir5C3 | hard_negative | false | null | 0 | 0.78242 | 0.78242 | true | [
"metallic"
] | null |
mp-11398 | [
"Ni",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 16 | 2 | [
[
0.5,
0.2191377878189087,
0.5
],
[
0.5,
0.7808622121810913,
0.5
],
[
0,
0,
0
],
[
0,
0.7191377878189087,
0.5
],
[
0,
0.2808622121810913,
0.5
],
[
0.5,
0.5,
0
],
[
0.7747532725334167,
0,
0.5
],
[
0.22... | {
"a": 6.690690040588379,
"b": 7.433918476104736,
"c": 3.693486213684082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ga3Ni5 | hard_negative | false | null | 0 | 0 | -0.359507 | true | [
"metallic"
] | null |
mp-11413 | [
"Sc",
"Ga"
] | [
21,
21,
21,
21,
31,
31,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0,
0.6529344320297241,
0
],
[
0.5,
0.8470655679702759,
0
],
[
0.5,
0.15293444693088531,
0
],
[
0,
0.3470655679702759,
0
],
[
0.5,
0.676819920539856,
0.5
],
[
0,
0.823180079460144,
0.5
],
[
0.5,
0,
0.5
],
... | {
"a": 4.085053443908691,
"b": 12.640168190002441,
"c": 4.114700794219971,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ScGa2 | hard_negative | false | null | 0 | 0.039695 | -0.569962 | true | [
"metallic"
] | null |
mp-1179352 | [
"Sn",
"Sb"
] | [
50,
50,
51,
51
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4530372619628906,
"b": 5.389480113983154,
"c": 6.244150161743164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | SnSb | hard_negative | false | null | 0 | 0.08533 | 0.08533 | true | [
"metallic"
] | null |
mp-11809 | [
"Al",
"Ti"
] | [
22,
22,
22,
22,
13,
13,
13,
13,
13,
13,
13,
13
] | 12 | 2 | [
[
0,
0.15665575861930847,
0
],
[
0.5,
0.34334424138069153,
0
],
[
0.5,
0.6566557288169861,
0
],
[
0,
0.8433442711830139,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.32765018939971924,
0.5
],
[
0.5,
... | {
"a": 3.910935163497925,
"b": 12.075538635253906,
"c": 3.9889416694641113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TiAl2 | hard_negative | false | null | 0 | 0.003088 | -0.46965 | true | [
"metallic"
] | null |
mp-1205645 | [
"Sn",
"U"
] | [
92,
92,
92,
92,
92,
92,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0.5,
0.6916990280151367,
0
],
[
0,
0.8083009719848633,
0
],
[
0,
0,
0
],
[
0,
0.19169899821281433,
0
],
[
0.5,
0.30830100178718567,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5989819765090942,
0.5
],
[
0,
0... | {
"a": 4.493840217590332,
"b": 24.12902069091797,
"c": 4.658257007598877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | U3Sn7 | hard_negative | false | null | 0 | 0 | -0.126549 | true | [
"metallic"
] | null |
mp-1206190 | [
"Zn",
"I"
] | [
30,
30,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.24999399483203888
],
[
0,
0,
0.7500060200691223
],
[
0.134723499417305,
0.87858647108078,
0
],
[
0.8652765154838562,
0.12141349911689758,
0
],
[
0.134723499417305,
0.121413... | {
"a": 12.043888092041016,
"b": 17.390649795532227,
"c": 54.87183380126953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ZnI6 | general_inorganic | false | null | 0.4128 | 0.44536 | 0.07157 | false | [
"halide"
] | null |
mp-1206268 | [
"Sc",
"In"
] | [
21,
21,
21,
21,
49,
49,
49,
49,
49,
49,
49,
49
] | 12 | 2 | [
[
0,
0.156428724527359,
0.5
],
[
0.5,
0.343571275472641,
0.5
],
[
0.5,
0.6564286947250366,
0.5
],
[
0,
0.8435713052749634,
0.5
],
[
0,
0.3239220380783081,
0
],
[
0.5,
0.1760779768228531,
0
],
[
0.5,
0,
0.5
... | {
"a": 4.468198776245117,
"b": 13.65717887878418,
"c": 4.458893775939941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ScIn2 | hard_negative | false | null | 0 | 0 | -0.462924 | true | [
"metallic"
] | null |
mp-1206272 | [
"Se",
"Ta"
] | [
73,
73,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.6221960186958313,
0.37610599398612976,
0
],
[
0.3778040111064911,
0.6238939762115479,
0
],
[
0.6221960186958313,
0.6238939762115479,
0
],
... | {
"a": 10.06018352508545,
"b": 17.328840255737305,
"c": 57.32704162597656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TaSe6 | general_inorganic | false | null | 0.1612 | 1.545876 | 1.12133 | false | null | null |
mp-1206287 | [
"In",
"Lu"
] | [
71,
71,
71,
71,
49,
49,
49,
49,
49,
49,
49,
49
] | 12 | 2 | [
[
0.5,
0.655508816242218,
0.5
],
[
0,
0.844491183757782,
0.5
],
[
0,
0.15550881624221802,
0.5
],
[
0.5,
0.344491183757782,
0.5
],
[
0.5,
0.8241505026817322,
0
],
[
0,
0.6758494973182678,
0
],
[
0.5,
0,
0.5
... | {
"a": 4.545654773712158,
"b": 13.979681015014648,
"c": 4.550534725189209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | LuIn2 | hard_negative | false | null | 0 | 0 | -0.487214 | true | [
"metallic"
] | null |
mp-1206297 | [
"S",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0,
0,
0.5
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.75,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.2500983476638794
],
[
... | {
"a": 9.810455322265625,
"b": 21.94257354736328,
"c": 56.829769134521484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Tl2S3 | hard_negative | false | null | 0 | 1.113145 | 0.612671 | true | [
"sulfide",
"metallic"
] | null |
mp-1206305 | [
"Zn",
"Br"
] | [
30,
30,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.2499919980764389
],
[
0,
0,
0.7500079870223999
],
[
0.13572899997234344,
0.8781470060348511,
0
],
[
0.8642709851264954,
0.12185300141572952,
0
],
[
0.13572899997234344,
0.1... | {
"a": 10.721220016479492,
"b": 16.154356002807617,
"c": 47.41031265258789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ZnBr6 | general_inorganic | false | null | 0.2129 | 0.380571 | -0.162712 | false | [
"halide"
] | null |
mp-1206318 | [
"Sn",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0.5,
0.6844989657402039,
0
],
[
0,
0.8155010342597961,
0
],
[
0,
0,
0
],
[
0,
0.18449896574020386,
0
],
[
0.5,
0.31550103425979614,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5956479907035828,
0.5
],
[
0,
0... | {
"a": 4.5017595291137695,
"b": 26.649734497070312,
"c": 4.596553325653076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Nd3Sn7 | hard_negative | false | null | 0 | 0 | -0.593905 | true | [
"metallic"
] | null |
mp-1206433 | [
"Cl",
"Cd"
] | [
48,
48,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.24998700618743896
],
[
0,
0,
0.750012993812561
],
[
0.13305750489234924,
0.8768404722213745,
0
],
[
0.8669425249099731,
0.1231594979763031,
0
],
[
0.13305750489234924,
0.12... | {
"a": 10.416447639465332,
"b": 16.51859474182129,
"c": 45.65196990966797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CdCl6 | general_inorganic | false | null | 0.6687 | 0.43965 | -0.106571 | false | [
"halide"
] | null |
mp-1206441 | [
"B",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 22 | 2 | [
[
0.5,
0.6942663192749023,
0.5
],
[
0,
0.8057336807250977,
0.5
],
[
0.5,
0.883229672908783,
0
],
[
0,
0.616770327091217,
0
],
[
0,
0,
0
],
[
0,
0.19426630437374115,
0.5
],
[
0.5,
0.30573371052742004,
0.5
],... | {
"a": 2.96752667427063,
"b": 21.159313201904297,
"c": 3.0338916778564453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | V5B6 | hard_negative | false | null | 0 | 0 | -0.874832 | true | [
"metallic"
] | null |
mp-1206509 | [
"Tc",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
43,
43,
43,
43
] | 12 | 2 | [
[
0,
0.16864649951457977,
0.5
],
[
0.5,
0.33135348558425903,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.668646514415741,
0.5
],
[
0,
0.831353485584259,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0... | {
"a": 3.047555923461914,
"b": 15.091075897216797,
"c": 4.91434383392334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | U2Tc | hard_negative | false | null | 0 | 0.039489 | 0.039489 | true | [
"metallic"
] | null |
mp-1206633 | [
"Cl",
"Co"
] | [
27,
27,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.24998000264167786
],
[
0,
0,
0.7500200271606445
],
[
0.15163849294185638,
0.8839545249938965,
0
],
[
0.8483614921569824,
0.1160454973578453,
0
],
[
0.15163849294185638,
0.1... | {
"a": 10.060102462768555,
"b": 12.850605964660645,
"c": 43.41169738769531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CoCl6 | general_inorganic | false | null | 0.2616 | 0.140504 | -0.26354 | false | [
"halide"
] | null |
mp-1206823 | [
"I",
"Pr"
] | [
59,
59,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.24999049305915833
],
[
0,
0,
0.7500094771385193
],
[
0.6387866139411926,
0.3796238601207733,
0
],
[
0.36121341586112976,
0.6203761100769043,
0
],
[
0.6387866139411926,
0.62... | {
"a": 14.593461036682129,
"b": 18.578697204589844,
"c": 67.1178207397461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | PrI6 | general_inorganic | false | null | 0.1271 | 0.548761 | -0.416796 | false | [
"halide"
] | null |
mp-1206888 | [
"I",
"Dy"
] | [
66,
66,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.2499794214963913
],
[
0,
0,
0.7500205636024475
],
[
0.6406072974205017,
0.3807530403137207,
0
],
[
0.3593927323818207,
0.6192469596862793,
0
],
[
0.6406072974205017,
0.6192... | {
"a": 14.237919807434082,
"b": 17.550275802612305,
"c": 54.68497848510742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | DyI6 | hard_negative | false | null | 0.0378 | 0.529367 | -0.414511 | false | [
"halide"
] | null |
mp-1207038 | [
"Sn",
"U"
] | [
92,
92,
92,
92,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0.5,
0.653685986995697,
0.5
],
[
0,
0.846314013004303,
0.5
],
[
0,
0.15368600189685822,
0.5
],
[
0.5,
0.346314013004303,
0.5
],
[
0.5,
0.8225290179252625,
0
],
[
0,
0.6774709820747375,
0
],
[
0.5,
0,
0.5
... | {
"a": 4.441586017608643,
"b": 14.813469886779785,
"c": 4.654327869415283,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | USn2 | hard_negative | false | null | 0 | 0.019681 | -0.100843 | true | [
"metallic"
] | null |
mp-1207230 | [
"Mg",
"Br"
] | [
12,
12,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.2499980628490448
],
[
0,
0,
0.7500019073486328
],
[
0.6317462921142578,
0.378603458404541,
0
],
[
0.3682537078857422,
0.621396541595459,
0
],
[
0.6317462921142578,
0.621396... | {
"a": 11.066213607788086,
"b": 16.878023147583008,
"c": 52.55547332763672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | MgBr6 | general_inorganic | false | null | 0.7193 | 0.385306 | -0.40914 | false | [
"halide"
] | null |
mp-1207313 | [
"Mg",
"Cl"
] | [
12,
12,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.24998192489147186
],
[
0,
0,
0.7500180602073669
],
[
0.630655825138092,
0.37809133529663086,
0
],
[
0.36934420466423035,
0.6219086647033691,
0
],
[
0.630655825138092,
0.621... | {
"a": 10.19082260131836,
"b": 15.78524112701416,
"c": 47.40683364868164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | MgCl6 | hard_negative | false | null | 0.0671 | 0.510574 | -0.456048 | false | [
"halide"
] | null |
mp-1207322 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
8,
8
] | 14 | 2 | [
[
0,
0,
0.2498829960823059
],
[
0,
0,
0.7501170039176941
],
[
0.7588555216789246,
0.36107251048088074,
0
],
[
0.7411444783210754,
0.13892750442028046,
0
],
[
0.2588554918766022,
0.13892750442028046,
0
],
[
0.24114449322223663,
0... | {
"a": 4.717229843139648,
"b": 10.22666072845459,
"c": 30.467378616333008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Cu6O | hard_negative | false | null | 0 | 1.462426 | 1.18621 | true | [
"oxide",
"metallic"
] | null |
mp-1207336 | [
"I",
"Pb"
] | [
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.24999165534973145
],
[
0,
0,
0.7500083446502686
],
[
0.6287936568260193,
0.3740263283252716,
0
],
[
0.3712063133716583,
0.625973641872406,
0
],
[
0.6287936568260193,
0.6259... | {
"a": 12.412724494934082,
"b": 21.418100357055664,
"c": 53.13284683227539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | PbI6 | hard_negative | false | null | 0.0973 | 0.480952 | 0.085866 | false | [
"halide"
] | null |
mp-1207348 | [
"Cl",
"Ni"
] | [
28,
28,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.24997200071811676
],
[
0,
0,
0.7500280141830444
],
[
0.1473180055618286,
0.8835830092430115,
0
],
[
0.8526819944381714,
0.11641699820756912,
0
],
[
0.1473180055618286,
0.11... | {
"a": 10.073732376098633,
"b": 12.943398475646973,
"c": 45.248165130615234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | NiCl6 | hard_negative | false | null | 0 | 0.265071 | -0.156429 | true | [
"halide",
"metallic"
] | null |
mp-1207367 | [
"Cl",
"Fe"
] | [
26,
26,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.24996599555015564
],
[
0,
0,
0.750033974647522
],
[
0.15862999856472015,
0.8818920254707336,
0
],
[
0.8413699865341187,
0.11810799688100815,
0
],
[
0.15862999856472015,
0.1... | {
"a": 9.67617416381836,
"b": 12.91594409942627,
"c": 40.13617706298828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | FeCl6 | general_inorganic | false | null | 0.1896 | 0.336044 | -0.376527 | false | [
"halide"
] | null |
mp-1208199 | [
"C",
"Ti"
] | [
22,
22,
6,
6,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.75,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0
]
] | {
"a": 2.611661434173584,
"b": 9.359634399414062,
"c": 4.0822367668151855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TiC3 | hard_negative | false | null | 0 | 1.775899 | 1.293224 | true | [
"metallic"
] | null |
mp-1208306 | [
"S",
"Tb"
] | [
65,
65,
16,
16,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.75,
0
]
] | {
"a": 5.887107849121094,
"b": 8.619105339050293,
"c": 12.32127571105957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TbS3 | hard_negative | false | null | 0 | 1.29907 | -0.198604 | true | [
"sulfide",
"metallic"
] | null |
mp-1208309 | [
"Sb",
"Tb"
] | [
65,
65,
51,
51,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
]
] | {
"a": 6.162380218505859,
"b": 10.312552452087402,
"c": 15.238066673278809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TbSb3 | hard_negative | false | null | 0 | 1.404085 | 0.709824 | true | [
"metallic"
] | null |
mp-1208313 | [
"Se",
"Tb"
] | [
65,
65,
34,
34,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
]
] | {
"a": 6.260287761688232,
"b": 8.895234107971191,
"c": 13.740460395812988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TbSe3 | hard_negative | false | null | 0 | 1.11224 | -0.299991 | true | [
"metallic"
] | null |
mp-1208315 | [
"Tb",
"Bi"
] | [
65,
65,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
]
] | {
"a": 6.489706039428711,
"b": 10.371786117553711,
"c": 15.945940017700195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TbBi3 | hard_negative | false | null | 0 | 1.387069 | 0.836198 | true | [
"metallic"
] | null |
mp-1208342 | [
"Te",
"Tb"
] | [
65,
65,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
]
] | {
"a": 6.8834381103515625,
"b": 9.465767860412598,
"c": 15.173154830932617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TbTe3 | hard_negative | false | null | 0 | 1.176522 | 0.105378 | true | [
"metallic"
] | null |
mp-1208477 | [
"N",
"W"
] | [
74,
74,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.17699940502643585
],
[
0,
0,
0.8230006098747253
],
[
0.5621871948242188,
0.4045322835445404,
0
],
[
0.9378128051757812,
0.095467709004879,
0
],
[
0.06218719854950905,
0.095... | {
"a": 9.395482063293457,
"b": 22.061370849609375,
"c": 63.41983413696289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | WN6 | general_inorganic | false | null | 0.3587 | 2.410438 | 2.211401 | false | null | null |
mp-1208843 | [
"Sn",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 28 | 2 | [
[
0.5,
0.5695687532424927,
0.5
],
[
0,
0.9304312467575073,
0.5
],
[
0.5,
0.7028965950012207,
0.5
],
[
0,
0.7971034049987793,
0.5
],
[
0,
0.06956873834133148,
0.5
],
[
0.5,
0.4304312467575073,
0.5
],
[
0,
0.202896... | {
"a": 4.569384574890137,
"b": 35.338375091552734,
"c": 4.63748025894165,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Sm2Sn5 | hard_negative | false | null | 0 | 0.010008 | -0.514643 | true | [
"metallic"
] | null |
mp-1209313 | [
"Sn",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 28 | 2 | [
[
0,
0.5687519907951355,
0.5
],
[
0.5,
0.9312480092048645,
0.5
],
[
0,
0.7025747299194336,
0.5
],
[
0.5,
0.7974252700805664,
0.5
],
[
0.5,
0.0687519907951355,
0.5
],
[
0,
0.4312480092048645,
0.5
],
[
0.5,
0.20257... | {
"a": 4.61885404586792,
"b": 35.880210876464844,
"c": 4.693734169006348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Pr2Sn5 | hard_negative | false | null | 0 | 0.021209 | -0.538869 | true | [
"metallic"
] | null |
mp-1209854 | [
"Sn",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 28 | 2 | [
[
0.5,
0.5685932636260986,
0.5
],
[
0,
0.9314067363739014,
0.5
],
[
0.5,
0.702440083026886,
0.5
],
[
0,
0.797559916973114,
0.5
],
[
0,
0.06859326362609863,
0.5
],
[
0.5,
0.43140673637390137,
0.5
],
[
0,
0.2024400... | {
"a": 4.601696968078613,
"b": 35.673118591308594,
"c": 4.6707587242126465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Nd2Sn5 | hard_negative | false | null | 0 | 0.030725 | -0.53646 | true | [
"metallic"
] | null |
mp-1209929 | [
"O",
"Ni"
] | [
28,
28,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
]
] | {
"a": 4.005931854248047,
"b": 6.0509138107299805,
"c": 8.392932891845703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | NiO3 | hard_negative | false | null | 0 | 1.050969 | 0.440365 | true | [
"oxide",
"metallic"
] | null |
mp-1210578 | [
"S",
"Nb"
] | [
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.24999600648880005
],
[
0,
0,
0.7500039935112
],
[
0.616488516330719,
0.37424349784851074,
0
],
[
0.883511483669281,
0.12575650215148926,
0
],
[
0.1164885014295578,
0.125756... | {
"a": 9.111709594726562,
"b": 16.83803367614746,
"c": 51.72607421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | NbS6 | hard_negative | false | null | 0.0633 | 1.34091 | 0.684077 | false | [
"sulfide"
] | null |
mp-1210811 | [
"Na",
"Hg"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
80,
80
] | 20 | 2 | [
[
0,
0,
0.2482944279909134
],
[
0,
0,
0.7517055869102478
],
[
0.6244609355926514,
0.37230396270751953,
0
],
[
0.8755390644073486,
0.12769605219364166,
0
],
[
0.12446091324090958,
0.12769605219364166,
0
],
[
0.375539094209671,
0.... | {
"a": 13.3514404296875,
"b": 23.136503219604492,
"c": 32.897132873535156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Na9Hg | hard_negative | false | null | 0.0583 | 0.688722 | 0.628067 | false | null | null |
mp-1211390 | [
"As",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 26 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.20968970656394958
],
[
0,
0,
0.790310263633728
],
[
0.10625924170017242,
0.8842285871505737,
0
],
[
0.8937407732009888,
0.11577143520116806,
0
],
[
0.10625924170017242,
0.11577143520116806,
0
],
[
... | {
"a": 14.038755416870117,
"b": 22.53921127319336,
"c": 104.17872619628906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Te7As6 | general_inorganic | false | null | 0.1968 | 1.038688 | 1.037334 | false | null | null |
mp-1211453 | [
"S",
"Mo"
] | [
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.2500939965248108
],
[
0,
0,
0.7499060034751892
],
[
0.6166235208511353,
0.37432149052619934,
0
],
[
0.8833764791488647,
0.12567849457263947,
0
],
[
0.11662349849939346,
0.1... | {
"a": 8.952617645263672,
"b": 16.602766036987305,
"c": 49.259403228759766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | MoS6 | general_inorganic | false | null | 0.2158 | 1.293684 | 0.879622 | false | [
"sulfide"
] | null |
mp-1212183 | [
"Li",
"Al"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 26 | 2 | [
[
0,
0,
0.4015447199344635
],
[
0,
0,
0.5984553098678589
],
[
0.6920120120048523,
0.3059103786945343,
0
],
[
0.8079879879951477,
0.1940896362066269,
0
],
[
0.1920119971036911,
0.1940896362066269,
0
],
[
0.3079879879951477,
0.305... | {
"a": 13.268718719482422,
"b": 25.48631477355957,
"c": 43.297061920166016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Li7Al6 | hard_negative | true | 14 | 0.0642 | 1.784576 | 1.577109 | false | [
"li"
] | null |
mp-1212244 | [
"In",
"Hg"
] | [
49,
49,
49,
49,
49,
49,
80,
80
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.75,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 5.807616233825684,
"b": 10.214513778686523,
"c": 21.434436798095703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | In3Hg | hard_negative | false | null | 0 | 0.898283 | 0.893085 | true | [
"metallic"
] | null |
mp-1213141 | [
"Cl",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 2 | [
[
0.5,
0.686227023601532,
0
],
[
0.5,
0.3137730062007904,
0
],
[
0.2847279906272888,
0,
0
],
[
0.7152720093727112,
0,
0
],
[
0,
0.1862269937992096,
0
],
[
0,
0.813772976398468,
0
],
[
0.7847279906272888,
0.5,
... | {
"a": 13.6037015914917,
"b": 20.19367218017578,
"c": 3.599194049835205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CuCl3 | hard_negative | false | null | 0 | 0.067526 | -0.434993 | true | [
"halide",
"metallic"
] | null |
mp-1213433 | [
"Cu",
"Pt"
] | [
29,
29,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.75,
0
]
] | {
"a": 4.83247184753418,
"b": 8.617403984069824,
"c": 28.234737396240234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CuPt3 | hard_negative | false | null | 0 | 2.494851 | 2.363563 | true | [
"metallic"
] | null |
mp-1213653 | [
"C",
"Cu"
] | [
29,
29,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.37421101331710815
],
[
0,
0,
0.6257889866828918
],
[
0.6301754713058472,
0.26217949390411377,
0
],
[
0.8698245286941528,
0.23782050609588623,
0
],
[
0.13017550110816956,
0.... | {
"a": 5.140608787536621,
"b": 9.626608848571777,
"c": 4.975796222686768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CuC6 | hard_negative | false | null | 0 | 1.332178 | 1.332178 | true | [
"metallic"
] | null |
mp-1214610 | [
"C",
"Ca"
] | [
20,
20,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6312199831008911,
0.24994899332523346,
0.5
],
[
0.8687800168991089,
0.25005099177360535,
0.5
],
[
0.8796035051345825,
0.4067314863204956,
0
],
[
0.3687799870967865,
0.24994899332523346,
0.5
... | {
"a": 5.245563507080078,
"b": 10.333946228027344,
"c": 26.512971878051758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CaC12 | hard_negative | false | null | 0 | 3.119097 | 3.087243 | true | [
"metallic"
] | null |
mp-1214978 | [
"B",
"Ru"
] | [
5,
5,
5,
5,
44,
44,
44,
44
] | 8 | 2 | [
[
0,
0.5986840128898621,
0.5
],
[
0.5,
0.9013159871101379,
0.5
],
[
0.5,
0.09868399798870087,
0.5
],
[
0,
0.40131598711013794,
0.5
],
[
0.5,
0.6631309986114502,
0.5
],
[
0,
0.8368690013885498,
0.5
],
[
0,
0.16313... | {
"a": 4.568953037261963,
"b": 8.153379440307617,
"c": 2.607819080352783,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | BRu | hard_negative | false | null | 0 | 1.094621 | 0.800874 | true | [
"metallic"
] | null |
mp-1214982 | [
"C",
"Ag"
] | [
47,
47,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.37960299849510193
],
[
0,
0,
0.6203969717025757
],
[
0.12894399464130402,
0.7523339986801147,
0
],
[
0.3710559904575348,
0.7476660013198853,
0
],
[
0.6289439797401428,
0.74... | {
"a": 5.145564079284668,
"b": 12.521688461303711,
"c": 5.283314228057861,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | AgC6 | hard_negative | false | null | 0 | 1.388996 | 1.388996 | true | [
"metallic"
] | null |
mp-1215193 | [
"Zr",
"U"
] | [
40,
40,
92,
92
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.036489963531494,
"b": 5.231832027435303,
"c": 5.491659164428711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ZrU | hard_negative | false | null | 0 | 0.227591 | 0.227591 | true | [
"metallic"
] | null |
mp-1215202 | [
"Zr",
"Nb"
] | [
40,
40,
41,
41
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.440376043319702,
"b": 4.8791117668151855,
"c": 4.869487762451172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ZrNb | hard_negative | false | null | 0 | 0.110828 | 0.110828 | true | [
"metallic"
] | null |
mp-1215206 | [
"Zr",
"Mo"
] | [
40,
40,
42,
42
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.339953899383545,
"b": 4.980231761932373,
"c": 4.502668857574463,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ZrMo | hard_negative | false | null | 0 | 0.209078 | 0.104759 | true | [
"metallic"
] | null |
mp-1215400 | [
"Se",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
[
0.25,
0.25,
0
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.75,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0
],
[
0.5,
0.764149010181427,
0.5
],
[
0.7424790263175964,
0,
0
],
[
0.5,
... | {
"a": 7.886993885040283,
"b": 10.71068000793457,
"c": 3.7650599479675293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Zr3Se4 | hard_negative | false | null | 0 | 0.074733 | -1.500631 | true | [
"metallic"
] | null |
mp-1215437 | [
"Zn",
"Ag"
] | [
30,
30,
47,
47
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.1016645431518555,
"b": 4.599363327026367,
"c": 4.429161548614502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ZnAg | hard_negative | false | null | 0 | 0.04816 | 0.012577 | true | [
"metallic"
] | null |
mp-1215462 | [
"Cu",
"Zn"
] | [
30,
30,
29,
29
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 2.9760780334472656,
"b": 4.242558002471924,
"c": 4.140746116638184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ZnCu | hard_negative | false | null | 0 | 0.038308 | -0.052447 | true | [
"metallic"
] | null |
mp-1215470 | [
"Eu",
"Yb"
] | [
70,
70,
63,
63
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.929870128631592,
"b": 5.800327301025391,
"c": 6.020672798156738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | YbEu | hard_negative | false | null | 0 | 2.193922 | 2.193922 | true | [
"metallic"
] | null |
mp-1215483 | [
"Cu",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
29,
29
] | 8 | 2 | [
[
0.5,
0,
0.7636799812316895
],
[
0,
0,
0.5
],
[
0.5,
0,
0.23632000386714935
],
[
0,
0.5,
0.7636799812316895
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.23632000386714935
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 3.0300118923187256,
"b": 4.333179950714111,
"c": 8.541037559509277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Zn3Cu | hard_negative | false | null | 0 | 0.081931 | 0.001051 | true | [
"metallic"
] | null |
mp-1215526 | [
"Fe",
"Zn"
] | [
30,
30,
26,
26,
26,
26,
26,
26
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.742713987827301
],
[
0,
0,
0.5
],
[
0.5,
0,
0.257286012172699
],
[
0,
0.5,
0.742713987827301
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.257286012172699
]
] | {
"a": 2.9490859508514404,
"b": 4.029982566833496,
"c": 8.164876937866211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ZnFe3 | hard_negative | false | null | 0 | 0.035586 | 0.019976 | true | [
"metallic"
] | null |
mp-1215543 | [
"S",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | [
[
0.25,
0.75,
0.5
],
[
0.25,
0.25,
0.5
],
[
0,
0,
0
],
[
0.75,
0.25,
0.5
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[
0.75,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0.25312262773513794,
0,
0.5
],
[
0.7468773722648621,
0,
0.5
],
[
0.5... | {
"a": 7.345244884490967,
"b": 10.203782081604004,
"c": 3.6731185913085938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Zr3S4 | hard_negative | false | null | 0 | 0.009771 | -1.85101 | true | [
"sulfide",
"metallic"
] | null |
mp-1215699 | [
"Se",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
[
0.25,
0.25,
0
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.75,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0
],
[
0.5,
0.7550570368766785,
0.5
],
[
0.7535030245780945,
0,
0
],
[
0.5,
... | {
"a": 7.994638442993164,
"b": 11.102977752685547,
"c": 3.981234073638916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Yb3Se4 | hard_negative | false | null | 0 | 0 | -2.11564 | true | [
"metallic"
] | null |
mp-1215891 | [
"Y",
"Th"
] | [
39,
39,
90,
90
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 4.014095783233643,
"b": 5.638033866882324,
"c": 5.715820789337158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | YTh | hard_negative | false | null | 0 | 0.174738 | 0.174738 | true | [
"metallic"
] | null |
mp-1216229 | [
"V",
"Re"
] | [
23,
23,
75,
75
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.029693365097046,
"b": 4.373335838317871,
"c": 4.230570316314697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | VRe | hard_negative | false | null | 0 | 0 | -0.339024 | true | [
"metallic"
] | null |
mp-1216231 | [
"V",
"W"
] | [
23,
23,
74,
74
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.090090751647949,
"b": 4.438843250274658,
"c": 4.271403789520264,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | VW | hard_negative | false | null | 0 | 0 | -0.061452 | true | [
"metallic"
] | null |
mp-1216323 | [
"V",
"Mo"
] | [
23,
23,
42,
42
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.0745556354522705,
"b": 4.448056221008301,
"c": 4.229012489318848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | VMo | hard_negative | false | null | 0 | 0 | -0.101548 | true | [
"metallic"
] | null |
mp-1216347 | [
"V",
"Fe"
] | [
23,
23,
26,
26
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 2.96793532371521,
"b": 4.043484210968018,
"c": 4.059244632720947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | VFe | hard_negative | false | null | 0 | 0.046142 | -0.103579 | true | [
"metallic"
] | null |
mp-1216352 | [
"V",
"Fe"
] | [
23,
23,
26,
26,
26,
26,
26,
26
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7470129728317261
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25298699736595154
],
[
0,
0.5,
0.7470129728317261
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25298699736595154
... | {
"a": 2.921988010406494,
"b": 4.023813724517822,
"c": 8.03140926361084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | VFe3 | hard_negative | false | null | 0 | 0.072773 | -0.055534 | true | [
"metallic"
] | null |
mp-1216394 | [
"V",
"Cr"
] | [
23,
23,
24,
24
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 2.902820587158203,
"b": 4.200767993927002,
"c": 4.001991271972656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | VCr | hard_negative | false | null | 0 | 0.090764 | 0.090764 | true | [
"metallic"
] | null |
mp-1216480 | [
"V",
"Ga"
] | [
23,
23,
23,
23,
23,
23,
31,
31
] | 8 | 2 | [
[
0.5,
0,
0.7440710067749023
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25592899322509766
],
[
0,
0.5,
0.7440710067749023
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25592899322509766
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 3.1537399291992188,
"b": 4.186868190765381,
"c": 8.418008804321289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | V3Ga | hard_negative | false | null | 0 | 0.093155 | -0.132575 | true | [
"metallic"
] | null |
mp-1216538 | [
"Nb",
"U"
] | [
92,
92,
41,
41
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.263672113418579,
"b": 4.943667888641357,
"c": 4.844542026519775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | UNb | hard_negative | false | null | 0 | 0.204179 | 0.204179 | true | [
"metallic"
] | null |
mp-1216558 | [
"In",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
49,
49
] | 8 | 2 | [
[
0.5,
0,
0.7590400576591492
],
[
0,
0,
0.5
],
[
0.5,
0,
0.24095994234085083
],
[
0,
0.5,
0.7590400576591492
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.24095994234085083
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 3.8957090377807617,
"b": 5.458256244659424,
"c": 10.989657402038574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Tl3In | hard_negative | false | null | 0 | 0.006199 | 0.006199 | true | [
"metallic"
] | null |
mp-1216593 | [
"Ti",
"U"
] | [
92,
92,
22,
22
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.0143239498138428,
"b": 4.931662559509277,
"c": 5.044784069061279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | UTi | hard_negative | false | null | 0 | 0.200548 | 0.127159 | true | [
"metallic"
] | null |
mp-1216621 | [
"Ti",
"W"
] | [
22,
22,
74,
74
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.187450408935547,
"b": 4.509268760681152,
"c": 4.468116760253906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TiW | hard_negative | false | null | 0 | 0.022547 | 0.022547 | true | [
"metallic"
] | null |
mp-1216634 | [
"Ti",
"Nb"
] | [
22,
22,
41,
41
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.2820088863372803,
"b": 4.6360907554626465,
"c": 4.645946025848389,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TiNb | hard_negative | false | null | 0 | 0.054175 | 0.054175 | true | [
"metallic"
] | null |
mp-1216646 | [
"Ti",
"V"
] | [
22,
22,
23,
23
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.1314659118652344,
"b": 4.4076619148254395,
"c": 4.412961006164551,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TiV | hard_negative | false | null | 0 | 0.118607 | 0.118607 | true | [
"metallic"
] | null |
mp-1216655 | [
"Ti",
"Mo"
] | [
22,
22,
42,
42
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.1871440410614014,
"b": 4.720845699310303,
"c": 4.250721454620361,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TiMo | hard_negative | false | null | 0 | 0.012054 | -0.077604 | true | [
"metallic"
] | null |
mp-1216834 | [
"Ti",
"Fe"
] | [
22,
22,
26,
26
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.150317907333374,
"b": 4.406519889831543,
"c": 3.8410987854003906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TiFe | hard_negative | false | null | 0 | 0.307181 | -0.113649 | true | [
"metallic"
] | null |
mp-1216959 | [
"Ti",
"Cr"
] | [
22,
22,
24,
24
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.0695879459381104,
"b": 4.496265888214111,
"c": 4.038238525390625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | TiCr | hard_negative | false | null | 0 | 0.222221 | 0.222221 | true | [
"metallic"
] | null |
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