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-1018086 | [
"Pd",
"Ce"
] | [
58,
58,
58,
58,
46,
46,
46,
46
] | 8 | 2 | [
[
0.5,
0.6365054249763489,
0.75
],
[
0,
0.8634945750236511,
0.25
],
[
0,
0.13650545477867126,
0.75
],
[
0.5,
0.36349454522132874,
0.25
],
[
0.5,
0.9126160144805908,
0.75
],
[
0,
0.5873839855194092,
0.25
],
[
0,
0... | {
"a": 3.8802378177642822,
"b": 11.144659042358398,
"c": 4.549370288848877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CePd | hard_negative | false | null | 0 | 0 | -0.774839 | true | [
"metallic"
] | null |
mp-1018087 | [
"Ce",
"Au"
] | [
58,
58,
58,
58,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6352422833442688,
0.75
],
[
0,
0.8647577166557312,
0.25
],
[
0,
0.1352422684431076,
0.75
],
[
0.5,
0.3647577166557312,
0.25
],
[
0.5,
0.911956250667572,
0.75
],
[
0,
0.588043749332428,
0.25
],
[
0,
0.411... | {
"a": 3.9618332386016846,
"b": 11.37214469909668,
"c": 4.733601093292236,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CeAu | hard_negative | false | null | 0 | 0.015426 | -0.6405 | true | [
"metallic"
] | null |
mp-1018115 | [
"S",
"Pb"
] | [
82,
82,
82,
82,
16,
16,
16,
16
] | 8 | 2 | [
[
0.5,
0.6305633783340454,
0.75
],
[
0,
0.8694366216659546,
0.25
],
[
0,
0.13056334853172302,
0.75
],
[
0.5,
0.369436651468277,
0.25
],
[
0.5,
0.8547970652580261,
0.75
],
[
0,
0.6452029347419739,
0.25
],
[
0,
0.3... | {
"a": 4.159905433654785,
"b": 11.982593536376953,
"c": 4.27932071685791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PbS | general_inorganic | false | null | 1.304 | 0.038505 | -0.745545 | false | [
"sulfide"
] | null |
mp-1018117 | [
"Rh",
"Ce"
] | [
58,
58,
58,
58,
45,
45,
45,
45
] | 8 | 2 | [
[
0.5,
0.6376414895057678,
0.75
],
[
0,
0.8623585104942322,
0.25
],
[
0,
0.13764145970344543,
0.75
],
[
0.5,
0.36235854029655457,
0.25
],
[
0.5,
0.9041341543197632,
0.75
],
[
0,
0.5958658456802368,
0.25
],
[
0,
0... | {
"a": 3.8176987171173096,
"b": 11.513459205627441,
"c": 3.956193447113037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CeRh | hard_negative | false | null | 0 | 0 | -0.804689 | true | [
"metallic"
] | null |
mp-1018147 | [
"Pd",
"Eu"
] | [
63,
63,
63,
63,
46,
46,
46,
46
] | 8 | 2 | [
[
0.5,
0.6394956707954407,
0.75
],
[
0,
0.8605043292045593,
0.25
],
[
0,
0.13949568569660187,
0.75
],
[
0.5,
0.3605043292045593,
0.25
],
[
0.5,
0.9218713641166687,
0.75
],
[
0,
0.5781286358833313,
0.25
],
[
0,
0.... | {
"a": 4.068167209625244,
"b": 11.122631072998047,
"c": 4.423495292663574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | EuPd | hard_negative | false | null | 0 | 0 | -0.709518 | true | [
"metallic"
] | null |
mp-1018175 | [
"Au",
"Th"
] | [
90,
90,
90,
90,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6479623317718506,
0.75
],
[
0,
0.8520376682281494,
0.25
],
[
0,
0.14796236157417297,
0.75
],
[
0.5,
0.352037638425827,
0.25
],
[
0.5,
0.922170877456665,
0.75
],
[
0,
0.577829122543335,
0.25
],
[
0,
0.422... | {
"a": 3.8796684741973877,
"b": 11.687067031860352,
"c": 4.605234146118164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ThAu | hard_negative | false | null | 0 | 0 | -0.615271 | true | [
"metallic"
] | null |
mp-1018276 | [
"Ga",
"Ce"
] | [
58,
58,
58,
58,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0.14341449737548828,
0.25
],
[
0.5,
0.3565855026245117,
0.75
],
[
0.5,
0.6434144973754883,
0.25
],
[
0,
0.8565855026245117,
0.75
],
[
0,
0.4326217472553253,
0.25
],
[
0.5,
0.06737826019525528,
0.75
],
[
0.5,
... | {
"a": 4.459195613861084,
"b": 11.306095123291016,
"c": 4.178553581237793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CeGa | hard_negative | false | null | 0 | 0 | -0.625698 | true | [
"metallic"
] | null |
mp-10212 | [
"Sc",
"Ge"
] | [
21,
21,
21,
21,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0.6031463146209717,
0.75
],
[
0,
0.8968536853790283,
0.25
],
[
0,
0.10314629971981049,
0.75
],
[
0.5,
0.3968536853790283,
0.25
],
[
0.5,
0.9445630311965942,
0.75
],
[
0,
0.5554369688034058,
0.25
],
[
0,
0.... | {
"a": 3.857865810394287,
"b": 15.09228515625,
"c": 3.7918171882629395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ScGe2 | hard_negative | false | null | 0 | 0.019244 | -0.571159 | true | [
"metallic"
] | null |
mp-1023918 | [
"Al",
"Sb"
] | [
13,
13,
13,
13,
51,
51,
51,
51
] | 8 | 2 | [
[
0.5,
0.8740559816360474,
0.75
],
[
0.5,
0.12594400346279144,
0.25
],
[
0,
0.37405601143836975,
0.75
],
[
0,
0.6259440183639526,
0.25
],
[
0.5,
0.3047010004520416,
0.75
],
[
0.5,
0.6952990293502808,
0.25
],
[
0,
... | {
"a": 5.6885881423950195,
"b": 6.484938144683838,
"c": 5.21803092956543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | AlSb | hard_negative | false | null | 0 | 0.187795 | -0.065181 | true | [
"metallic"
] | null |
mp-1024947 | [
"Yb",
"Bi"
] | [
70,
70,
70,
70,
83,
83,
83,
83,
83,
83,
83,
83
] | 12 | 2 | [
[
0.5,
0.8965073227882385,
0.25
],
[
0,
0.6034926772117615,
0.75
],
[
0,
0.3965073525905609,
0.25
],
[
0.5,
0.10349265486001968,
0.75
],
[
0.5,
0.5722209811210632,
0.25
],
[
0,
0.9277790188789368,
0.75
],
[
0,
0.... | {
"a": 4.412379741668701,
"b": 17.180397033691406,
"c": 4.592212200164795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YbBi2 | hard_negative | false | null | 0 | 0 | -0.464909 | true | [
"metallic"
] | null |
mp-1025395 | [
"Te",
"Ho"
] | [
67,
67,
67,
67,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0.5,
0.5495560169219971,
0.25
],
[
0,
0.9504439830780029,
0.75
],
[
0,
0.04955599829554558,
0.25
],
[
0.5,
0.4504440128803253,
0.75
],
[
0.5,
0.6624540090560913,
0.25
],
[
0,
0.8375459909439087,
0.75
],
[
0.5,
... | {
"a": 3.9578781127929688,
"b": 28.125778198242188,
"c": 4.650907039642334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HoTe3 | hard_negative | false | null | 0 | 0.368146 | -0.672885 | true | [
"metallic"
] | null |
mp-1025400 | [
"Cl",
"Yb"
] | [
70,
70,
70,
70,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.5,
0.24385900795459747,
0.75
],
[
0,
0.2561410069465637,
0.25
],
[
0,
0.7438589930534363,
0.75
],
[
0.5,
0.7561410069465637,
0.25
],
[
0,
0.3475426435470581,
0.5695581436157227
],
[
0.5,
0.1524573415517807,
0.43044185638... | {
"a": 3.668229341506958,
"b": 12.310728073120117,
"c": 8.512264251708984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YbCl3 | hard_negative | false | null | 0 | 0 | -2.486668 | true | [
"halide",
"metallic"
] | null |
mp-1025418 | [
"Te",
"La"
] | [
57,
57,
57,
57,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0.5,
0.5900670289993286,
0.25
],
[
0,
0.9099329710006714,
0.75
],
[
0,
0.09006699919700623,
0.25
],
[
0.5,
0.4099330008029938,
0.75
],
[
0.5,
0.6811519861221313,
0.25
],
[
0,
0.8188480138778687,
0.75
],
[
0.5,
... | {
"a": 4.27567195892334,
"b": 35.226802825927734,
"c": 4.287237167358398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaTe3 | hard_negative | false | null | 0 | 0.341451 | -1.058064 | true | [
"metallic"
] | null |
mp-1025422 | [
"Ge",
"Ho"
] | [
67,
67,
67,
67,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0.5,
0.4165288209915161,
0.25
],
[
0,
0.08347118645906448,
0.75
],
[
0,
0.9165288209915161,
0.25
],
[
0.5,
0.5834711790084839,
0.75
],
[
0,
0.19179695844650269,
0.25
],
[
0.5,
0.3082030415534973,
0.75
],
[
0,
0... | {
"a": 4.000906944274902,
"b": 20.87413787841797,
"c": 3.880753993988037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HoGe3 | hard_negative | false | null | 0 | 0.015239 | -0.444025 | true | [
"metallic"
] | null |
mp-1025426 | [
"I",
"Ce"
] | [
58,
58,
58,
58,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.5,
0.24139395356178284,
0.75
],
[
0,
0.25860604643821716,
0.25
],
[
0,
0.7413939237594604,
0.75
],
[
0.5,
0.7586060762405396,
0.25
],
[
0,
0.3501172363758087,
0.5671926736831665
],
[
0.5,
0.14988276362419128,
0.432807356... | {
"a": 4.372464656829834,
"b": 14.829566955566406,
"c": 10.134047508239746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CeI3 | hard_negative | false | null | 0 | 0.0362 | -1.681954 | true | [
"halide",
"metallic"
] | null |
mp-1025470 | [
"Te",
"Lu"
] | [
71,
71,
71,
71,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0.5,
0.5493839979171753,
0.25
],
[
0,
0.9506160020828247,
0.75
],
[
0,
0.04938400164246559,
0.25
],
[
0.5,
0.4506160020828247,
0.75
],
[
0.5,
0.6620169878005981,
0.25
],
[
0,
0.8379830121994019,
0.75
],
[
0.5,
... | {
"a": 3.9184958934783936,
"b": 27.84696388244629,
"c": 4.646283149719238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LuTe3 | hard_negative | false | null | 0 | 0.347908 | -0.797265 | true | [
"metallic"
] | null |
mp-1025472 | [
"Te",
"Np"
] | [
93,
93,
93,
93,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0.5,
0.5411480069160461,
0.25
],
[
0,
0.9588519930839539,
0.75
],
[
0,
0.041147999465465546,
0.25
],
[
0.5,
0.45885199308395386,
0.75
],
[
0.5,
0.6598119735717773,
0.25
],
[
0,
0.8401880264282227,
0.75
],
[
0.5,
... | {
"a": 4.0594801902771,
"b": 28.43238067626953,
"c": 4.501749038696289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NpTe3 | hard_negative | false | null | 0 | 0.341979 | -0.520662 | true | [
"metallic"
] | null |
mp-1025482 | [
"Te",
"Dy"
] | [
66,
66,
66,
66,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0.5,
0.5510380268096924,
0.25
],
[
0,
0.9489619731903076,
0.75
],
[
0,
0.051038000732660294,
0.25
],
[
0.5,
0.44896200299263,
0.75
],
[
0.5,
0.663428008556366,
0.25
],
[
0,
0.836571991443634,
0.75
],
[
0.5,
0.8... | {
"a": 4.007187843322754,
"b": 28.425487518310547,
"c": 4.614910125732422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | DyTe3 | hard_negative | false | null | 0 | 0.367019 | -0.683686 | true | [
"metallic"
] | null |
mp-1025491 | [
"Ge",
"Tb"
] | [
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0,
0.416161447763443,
0.25
],
[
0.5,
0.08383853733539581,
0.75
],
[
0.5,
0.9161614775657654,
0.25
],
[
0,
0.5838385224342346,
0.75
],
[
0.5,
0.1923428475856781,
0.25
],
[
0,
0.3076571524143219,
0.75
],
[
0.5,
0... | {
"a": 4.022505283355713,
"b": 21.073331832885742,
"c": 3.8942458629608154,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TbGe3 | hard_negative | false | null | 0 | 0.047619 | -0.483644 | true | [
"metallic"
] | null |
mp-1025537 | [
"Te",
"Tm"
] | [
69,
69,
69,
69,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0.5,
0.549593985080719,
0.25
],
[
0,
0.950406014919281,
0.75
],
[
0,
0.04959399998188019,
0.25
],
[
0.5,
0.4504059851169586,
0.75
],
[
0.5,
0.6623950004577637,
0.25
],
[
0,
0.8376049995422363,
0.75
],
[
0.5,
0.... | {
"a": 3.9490458965301514,
"b": 27.99676513671875,
"c": 4.641563892364502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TmTe3 | hard_negative | false | null | 0 | 0.356619 | -0.66492 | true | [
"metallic"
] | null |
mp-1038781 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
83,
83,
83,
83
] | 12 | 2 | [
[
0,
0.559544026851654,
0.25
],
[
0.5,
0.7197840213775635,
0.25
],
[
0,
0.7802159786224365,
0.75
],
[
0.5,
0.940455973148346,
0.75
],
[
0.5,
0.059544000774621964,
0.25
],
[
0,
0.21978400647640228,
0.25
],
[
0.5,
... | {
"a": 3.3177220821380615,
"b": 16.490310668945312,
"c": 5.7243828773498535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2Bi | hard_negative | false | null | 0 | 0.121353 | -0.027536 | true | [
"metallic"
] | null |
mp-1038792 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
83,
83,
83,
83,
83,
83,
83,
83
] | 12 | 2 | [
[
0,
0.7824010252952576,
0.25
],
[
0.5,
0.7175989747047424,
0.75
],
[
0.5,
0.2824009954929352,
0.25
],
[
0,
0.21759900450706482,
0.75
],
[
0.5,
0.9411560297012329,
0.25
],
[
0.5,
0.6341710090637207,
0.25
],
[
0,
... | {
"a": 3.4323060512542725,
"b": 17.926902770996094,
"c": 5.679299831390381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgBi2 | hard_negative | false | null | 0 | 0.112569 | 0.01331 | true | [
"metallic"
] | null |
mp-1038840 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.5543220043182373,
0.25
],
[
0.5,
0.7289389967918396,
0.25
],
[
0,
0.7710610032081604,
0.75
],
[
0.5,
0.9456779956817627,
0.75
],
[
0.5,
0.054322000592947006,
0.25
],
[
0,
0.2289389967918396,
0.25
],
[
0.5,
... | {
"a": 3.7506799697875977,
"b": 18.58490562438965,
"c": 5.988203048706055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ca2Mg | hard_negative | false | null | 0 | 0.046504 | -0.012245 | true | [
"metallic"
] | null |
mp-1038882 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
48,
48,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
0,
0.7197442054748535,
0.25
],
[
0.5,
0.7802557945251465,
0.75
],
[
0.5,
0.21974420547485352,
0.25
],
[
0,
0.2802557945251465,
0.75
],
[
0.5,
0.8841338157653809,
0.25
],
[
0.5,
0.5539066195487976,
0.25
],
[
0,
... | {
"a": 3.187504768371582,
"b": 15.737586975097656,
"c": 5.11835241317749,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgCd2 | hard_negative | false | null | 0 | 0.03456 | -0.028528 | true | [
"metallic"
] | null |
mp-1039255 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
48,
48,
48,
48
] | 12 | 2 | [
[
0.5,
0.8852213621139526,
0.25
],
[
0.5,
0.557121753692627,
0.25
],
[
0,
0.942878246307373,
0.75
],
[
0,
0.6147786378860474,
0.75
],
[
0,
0.38522136211395264,
0.25
],
[
0,
0.05712173134088516,
0.25
],
[
0.5,
0.4... | {
"a": 3.1966583728790283,
"b": 15.962246894836426,
"c": 5.12587308883667,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2Cd | hard_negative | false | null | 0 | 0.034912 | -0.030544 | true | [
"metallic"
] | null |
mp-1039259 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.5654550194740295,
0.25
],
[
0.5,
0.7226150035858154,
0.25
],
[
0,
0.7773849964141846,
0.75
],
[
0.5,
0.9345449805259705,
0.75
],
[
0.5,
0.06545499712228775,
0.25
],
[
0,
0.22261500358581543,
0.25
],
[
0.5,
... | {
"a": 3.2391459941864014,
"b": 17.740524291992188,
"c": 5.664766788482666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ce2Mg | hard_negative | false | null | 0 | 0.091374 | 0.067112 | true | [
"metallic"
] | null |
mp-1039330 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.7135260105133057,
0.25
],
[
0.5,
0.7864739894866943,
0.75
],
[
0.5,
0.21352599561214447,
0.25
],
[
0,
0.28647398948669434,
0.75
],
[
0.5,
0.8950660228729248,
0.25
],
[
0.5,
0.546688973903656,
0.25
],
[
0,
... | {
"a": 3.4414000511169434,
"b": 17.912799835205078,
"c": 5.617300987243652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CaMg2 | hard_negative | false | null | 0 | 0.159871 | 0.042372 | true | [
"metallic"
] | null |
mp-1039345 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.5360746383666992,
0.25
],
[
0.5,
0.9639253616333008,
0.75
],
[
0.5,
0.03607463836669922,
0.25
],
[
0,
0.4639253616333008,
0.75
],
[
0,
0.8733117580413818,
0.25
],
[
0.5,
0.7169352173805237,
0.25
],
[
0,
0.... | {
"a": 3.099560499191284,
"b": 18.016572952270508,
"c": 5.161060810089111,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CeMg2 | hard_negative | false | null | 0 | 0.004995 | -0.043528 | true | [
"metallic"
] | null |
mp-1041606 | [
"F",
"Cr"
] | [
24,
24,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0.29371100664138794,
0.75
],
[
0.5,
0.20628899335861206,
0.25
],
[
0,
0.05710599943995476,
0.08798100054264069
],
[
0.5,
0.4428... | {
"a": 2.99629807472229,
"b": 11.5252103805542,
"c": 11.88762378692627,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CrF5 | hard_negative | false | null | 0 | 0.302727 | -2.007075 | true | [
"halide",
"metallic"
] | null |
mp-1041961 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.33590298891067505,
0.5891990065574646
],
[
0,
0.33590298891067505,
0.9108009934425354
],
[
0.5,
0.16409699618816376,
0.4108009934425354
... | {
"a": 2.863719940185547,
"b": 5.2270379066467285,
"c": 10.78848934173584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CrO2 | hard_negative | false | null | 0 | 0.175623 | -1.872078 | true | [
"oxide",
"metallic"
] | null |
mp-1041997 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0.16510500013828278,
0.9098259806632996
],
[
0,
0.16510500013828278,
0.5901740193367004
],
[
0.5,
0.3348950147628784,
0.09017399698495865
... | {
"a": 3.116650104522705,
"b": 5.738155841827393,
"c": 10.701532363891602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MoO2 | hard_negative | false | null | 0 | 0.210767 | -1.810789 | true | [
"oxide",
"metallic"
] | null |
mp-1042291 | [
"O",
"W"
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.3345400094985962,
0.9117500185966492
],
[
0,
0.3345400094985962,
0.5882499814033508
],
[
0.5,
0.165460005402565,
0.08824999630451202
],... | {
"a": 3.154233932495117,
"b": 5.838682174682617,
"c": 10.722759246826172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | WO2 | hard_negative | false | null | 0 | 0.234907 | -1.80176 | true | [
"oxide",
"metallic"
] | null |
mp-1043300 | [
"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,
8,
8,
8,
8
] | 28 | 2 | [
[
0.5,
0.7968710064888,
0.5988690257072449
],
[
0.5,
0.20312899351119995,
0.4011310040950775
],
[
0.5,
0.20312899351119995,
0.09886900335550308
],
[
0.5,
0.7968710064888,
0.9011309742927551
],
[
0,
0.29687100648880005,
0.5988690257072449
... | {
"a": 3.613964080810547,
"b": 11.722291946411133,
"c": 11.093941688537598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Cr2O5 | general_inorganic | false | null | 0.7509 | 0.108358 | -1.671501 | false | [
"oxide"
] | null |
mp-1043362 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.5,
0.7912939786911011,
0.6044179797172546
],
[
0.5,
0.20870600640773773,
0.395581990480423
],
[
0.5,
0.20870600640773773,
0.10441800206899643
],
[
0.5,
0.7912939786911011,
0.8955820202827454
],
[
0,
0.29129400849342346,
0.60441797971725... | {
"a": 3.813577890396118,
"b": 10.790311813354492,
"c": 12.581982612609863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ta2O5 | general_inorganic | false | null | 3.9033 | 0.22704 | -3.119523 | false | [
"oxide"
] | null |
mp-1043363 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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,
0.36309000849723816,
0.5473120212554932
],
[
0.5,
0.13691000640392303,
0.4526880085468292
],
[
0,
0.36309000849723816,
0.9526879787445068
],
[
0.5,
0.13691000640392303,
0.04731199890375137
],
[
0.5,
0.4080510139465332,
0.13948699831962... | {
"a": 3.097332000732422,
"b": 10.222955703735352,
"c": 15.114358901977539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mn2O3 | hard_negative | false | null | 0 | 0.227346 | -1.786573 | true | [
"oxide",
"metallic"
] | null |
mp-1043373 | [
"O",
"Bi"
] | [
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
] | 28 | 2 | [
[
0,
0.36407899856567383,
0.061500001698732376
],
[
0.5,
0.13592100143432617,
0.9384999871253967
],
[
0.5,
0.13592100143432617,
0.5615000128746033
],
[
0,
0.36407899856567383,
0.43849998712539673
],
[
0.5,
0.8640789985656738,
0.061500001698... | {
"a": 4.261839866638184,
"b": 11.110848426818848,
"c": 10.192093849182129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Bi2O5 | hard_negative | false | null | 0 | 0.145919 | -1.105307 | true | [
"oxide",
"metallic"
] | null |
mp-1043379 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
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
] | 40 | 2 | [
[
0,
0.36638501286506653,
0.5443429946899414
],
[
0.5,
0.13361500203609467,
0.4556570053100586
],
[
0,
0.36638501286506653,
0.9556570053100586
],
[
0.5,
0.13361500203609467,
0.044342998415231705
],
[
0.5,
0.4052790105342865,
0.1444270014762... | {
"a": 3.007417917251587,
"b": 9.893453598022461,
"c": 15.626667022705078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Cr2O3 | general_inorganic | false | null | 0.7749 | 0.299782 | -2.066806 | false | [
"oxide"
] | null |
mp-1043381 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0,
0.36503252387046814,
0.06462255120277405
],
[
0.5,
0.13496749103069305,
0.9353774785995483
],
[
0.5,
0.13496749103069305,
0.5646225214004517
],
[
0,
0.36503252387046814,
0.43537744879722595
],
[
0.5,
0.8650324940681458,
0.0646225512027... | {
"a": 3.9304769039154053,
"b": 10.06617259979248,
"c": 9.680702209472656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Sb2O5 | general_inorganic | false | null | 0.3842 | 0.08526 | -1.662774 | false | [
"oxide"
] | null |
mp-1043388 | [
"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,
0.3665890097618103,
0.5477269887924194
],
[
0.5,
0.1334110051393509,
0.45227301120758057
],
[
0,
0.3665890097618103,
0.9522730112075806
],
[
0.5,
0.1334110051393509,
0.04772699996829033
],
[
0.5,
0.3965660035610199,
0.1408890038728714
... | {
"a": 3.0512239933013916,
"b": 10.059060096740723,
"c": 15.822059631347656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | V2O3 | hard_negative | false | null | 0 | 0.235537 | -2.299011 | true | [
"oxide",
"metallic"
] | null |
mp-1043418 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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,
0.36196398735046387,
0.5475590229034424
],
[
0.5,
0.13803599774837494,
0.45244100689888
],
[
0,
0.36196398735046387,
0.9524409770965576
],
[
0.5,
0.13803599774837494,
0.04755900055170059
],
[
0.5,
0.4082840085029602,
0.1400460004806518... | {
"a": 3.018496036529541,
"b": 9.849052429199219,
"c": 15.216365814208984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Co2O3 | general_inorganic | false | null | 0.1519 | 0.300602 | -0.92935 | false | [
"oxide"
] | null |
mp-1043432 | [
"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,
8,
8,
8,
8
] | 28 | 2 | [
[
0.5,
0.8013139963150024,
0.5995470285415649
],
[
0.5,
0.19868600368499756,
0.40045300126075745
],
[
0.5,
0.19868600368499756,
0.09954699873924255
],
[
0.5,
0.8013139963150024,
0.9004529714584351
],
[
0,
0.30131399631500244,
0.599547028541... | {
"a": 3.852121114730835,
"b": 11.98009204864502,
"c": 11.987336158752441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mo2O5 | general_inorganic | false | null | 1.5141 | 0.109607 | -1.857327 | false | [
"oxide"
] | null |
mp-1043494 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
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0.8012340068817139,
0.5996819734573364
],
[
0.5,
0.19876599311828613,
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],
[
0.5,
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],
[
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],
[
0,
0.30123400688171387,
0.5996819734573... | {
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"b": 11.681814193725586,
"c": 12.066157341003418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | W2O5 | general_inorganic | false | null | 2.3912 | 0.260747 | -1.86403 | false | [
"oxide"
] | null |
mp-1043875 | [
"O",
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] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0,
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0.04674699902534485
],
[
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[
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[
0.5,
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],
[
0.5,
0.40602201223373413,
0.635374009609... | {
"a": 2.9027578830718994,
"b": 9.70655632019043,
"c": 14.576608657836914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ni2O3 | hard_negative | false | null | 0 | 0.213808 | -0.763159 | true | [
"oxide",
"metallic"
] | null |
mp-1045759 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
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[
0,
0,
0
],
[
0,
0,
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],
[
0.5,
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[
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0.22612200677394867,
0.5712310075759888
],
[
0,
0.2738780081272125,
0.42876899242401123
]... | {
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"b": 9.914015769958496,
"c": 19.21497344970703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ti5O7 | hard_negative | false | null | 0 | 0.155008 | -3.082518 | true | [
"oxide",
"metallic"
] | null |
mp-1045856 | [
"O",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
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[
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0,
0
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[
0,
0,
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[
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[
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0.5765230059623718
],
[
0,
0.2620530128479004,
0.4234769940376282
],
... | {
"a": 3.281179904937744,
"b": 13.211702346801758,
"c": 19.290409088134766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Sn5O7 | general_inorganic | false | null | 0.41 | 0.252128 | -1.617972 | false | [
"oxide"
] | null |
mp-1045868 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
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[
0,
0,
0
],
[
0,
0,
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[
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0.9253889918327332
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[
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0.5746110081672668
],
[
0,
0.26737698912620544,
0.42538899183273315
... | {
"a": 2.9168920516967773,
"b": 9.829704284667969,
"c": 17.879396438598633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Cu5O7 | hard_negative | false | null | 0 | 0.187379 | -0.679651 | true | [
"oxide",
"metallic"
] | null |
mp-1046039 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
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23,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
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[
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0.5
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[
0,
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[
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[
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],
[
0,
0.26433300971984863,
0.9239374995231628
... | {
"a": 3.0267319679260254,
"b": 10.230478286743164,
"c": 18.883800506591797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | V5O7 | general_inorganic | false | null | 0.5427 | 0.181454 | -2.28269 | false | [
"oxide"
] | null |
mp-1046050 | [
"O",
"Cr"
] | [
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24,
24,
24,
24,
24,
24,
24,
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24,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0,
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[
0,
0,
0
],
[
0,
0,
0.5
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[
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[
0.5,
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0.5748389959335327
],
[
0,
0.26721900701522827,
0.4251610040664673
... | {
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"b": 10.165911674499512,
"c": 18.23946762084961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Cr5O7 | general_inorganic | false | null | 0.7753 | 0.41803 | -1.882819 | false | [
"oxide"
] | null |
mp-1046066 | [
"O",
"Mn"
] | [
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25,
25,
25,
25,
25,
25,
25,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0,
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],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
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],
[
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],
[
0,
0.2678599953651428,
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]... | {
"a": 3.0395359992980957,
"b": 10.309844017028809,
"c": 18.824804306030273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mn5O7 | hard_negative | false | null | 0 | 0.234434 | -1.800771 | true | [
"oxide",
"metallic"
] | null |
mp-1046082 | [
"O",
"Co"
] | [
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27,
27,
27,
27,
27,
27,
27,
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27,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0,
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],
[
0,
0,
0
],
[
0,
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[
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],
[
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],
[
0,
0.2654159963130951,
0.42502498626708984
],
... | {
"a": 2.95019793510437,
"b": 9.84555435180664,
"c": 18.837478637695312,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Co5O7 | hard_negative | false | null | 0 | 0.407638 | -0.861694 | true | [
"oxide",
"metallic"
] | null |
mp-1046095 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0,
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],
[
0,
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0.5
],
[
0,
0,
0
],
[
0.5,
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0.42092499136924744
],
[
0.5,
0.2314794957637787,
0.07907500118017197
],
[
0,
0.2685205042362213,
0.9209250211715698
],
... | {
"a": 2.9069020748138428,
"b": 9.83388614654541,
"c": 16.978271484375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ni5O7 | hard_negative | false | null | 0 | 0.192225 | -0.825448 | true | [
"oxide",
"metallic"
] | null |
mp-1046542 | [
"F",
"Sb"
] | [
51,
51,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
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0,
0
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[
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0,
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[
0,
0.5,
0
],
[
0,
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],
[
0,
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0.75
],
[
0.5,
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0.25
],
[
0,
0.07162400335073471,
0.09035299718379974
],
[
0.5,
0.42837... | {
"a": 3.6517579555511475,
"b": 11.337096214294434,
"c": 8.550959587097168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SbF5 | general_inorganic | false | null | 1.743 | 0.261846 | -2.311487 | false | [
"halide"
] | null |
mp-1046792 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
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83,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0,
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],
[
0.5,
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],
[
0,
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],
[
0.5,
0.13114100694656372,
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],
[
0.5,
0.3975889980792999,
0.144286006689071... | {
"a": 3.5508320331573486,
"b": 11.778389930725098,
"c": 19.36215591430664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Bi2O3 | general_inorganic | false | null | 0.6116 | 0.179225 | -1.462503 | false | [
"oxide"
] | null |
mp-1046793 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0,
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],
[
0.5,
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],
[
0,
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],
[
0.5,
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],
[
0.5,
0.39563798904418945,
0.1427610069513321... | {
"a": 2.912977933883667,
"b": 9.803099632263184,
"c": 16.089265823364258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ti2O3 | hard_negative | false | null | 0 | 0.129789 | -3.173651 | true | [
"oxide",
"metallic"
] | null |
mp-1046803 | [
"O",
"Sb"
] | [
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0,
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],
[
0.5,
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],
[
0,
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],
[
0.5,
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],
[
0.5,
0.4054180085659027,
0.132587000727653... | {
"a": 3.3565120697021484,
"b": 13.026896476745605,
"c": 16.64689826965332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Sb2O3 | general_inorganic | false | null | 1.3143 | 0.260187 | -1.491551 | false | [
"oxide"
] | null |
mp-1046809 | [
"O",
"Ag"
] | [
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47,
47,
47,
47,
47,
47,
47,
47,
47,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0,
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],
[
0.5,
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[
0,
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],
[
0.5,
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],
[
0.5,
0.40588799118995667,
0.13300499320030... | {
"a": 3.31017804145813,
"b": 11.010722160339355,
"c": 15.556946754455566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ag2O3 | hard_negative | false | null | 0 | 0.256297 | -0.118386 | true | [
"oxide",
"metallic"
] | null |
mp-1046820 | [
"O",
"Cu"
] | [
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29,
29,
29,
29,
29,
29,
29,
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8,
8,
8,
8,
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8,
8
] | 40 | 2 | [
[
0,
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],
[
0.5,
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],
[
0,
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],
[
0.5,
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],
[
0.5,
0.40595799684524536,
0.136483997106552... | {
"a": 2.966949939727783,
"b": 9.771196365356445,
"c": 14.818178176879883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Cu2O3 | hard_negative | false | null | 0 | 0.199675 | -0.652203 | true | [
"oxide",
"metallic"
] | null |
mp-1046850 | [
"O",
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] | [
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50,
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] | 40 | 2 | [
[
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],
[
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],
[
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[
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],
[
0.5,
0.41879698634147644,
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... | {
"a": 3.3088159561157227,
"b": 10.204192161560059,
"c": 21.025146484375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Sn2O3 | hard_negative | false | null | 0 | 0.266812 | -1.650764 | true | [
"oxide",
"metallic"
] | null |
mp-1047300 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5,
0.36661699414253235,
0.5765630006790161
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[
0,
0.13338300585746765,
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],
[
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[
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[
0,
0.8666170239448547,
0.5765630006790161... | {
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"b": 10.725381851196289,
"c": 11.074952125549316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SbO2 | hard_negative | false | null | 0 | 0.28172 | -1.557287 | true | [
"oxide",
"metallic"
] | null |
mp-1047356 | [
"F",
"Ta"
] | [
73,
73,
73,
73,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
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0
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[
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0
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[
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[
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[
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[
0.5,
0.428905... | {
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"b": 11.115506172180176,
"c": 8.404378890991211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TaF5 | general_inorganic | false | null | 4.2497 | 0.261135 | -3.143332 | false | [
"halide"
] | null |
mp-1047381 | [
"O",
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] | [
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50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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[
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[
0,
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"b": 10.132973670959473,
"c": 10.459710121154785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SnO2 | general_inorganic | false | null | 0.4052 | 0.304878 | -1.802604 | false | [
"oxide"
] | null |
mp-1047384 | [
"F",
"Bi"
] | [
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
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[
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[
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[
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[
0.5,
0.42678... | {
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"c": 8.930967330932617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BiF5 | general_inorganic | false | null | 0.4034 | 0.126653 | -1.744663 | false | [
"halide"
] | null |
mp-1047386 | [
"O",
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] | [
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83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
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[
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... | {
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"c": 11.7843017578125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BiO2 | hard_negative | false | null | 0 | 0.167041 | -1.292723 | true | [
"oxide",
"metallic"
] | null |
mp-1047607 | [
"F",
"Mo"
] | [
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42,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
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[
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[
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[
0.5,
0.428... | {
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"b": 11.159751892089844,
"c": 8.565018653869629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MoF5 | general_inorganic | false | null | 1.2841 | 0.287796 | -2.343365 | false | [
"halide"
] | null |
mp-1047615 | [
"F",
"W"
] | [
74,
74,
74,
74,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
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[
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[
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[
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[
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[
0,
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[
0.5,
0.4237... | {
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"b": 11.039369583129883,
"c": 8.556371688842773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | WF5 | general_inorganic | false | null | 2.2412 | 0.220551 | -2.512393 | false | [
"halide"
] | null |
mp-1047616 | [
"O",
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] | [
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74,
74,
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74,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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[
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[
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],
[
0,
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... | {
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"b": 10.118907928466797,
"c": 10.58558177947998,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | WO2 | hard_negative | false | null | 0 | 0.393104 | -1.643562 | true | [
"oxide",
"metallic"
] | null |
mp-1047618 | [
"O",
"V"
] | [
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23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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[
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[
0,
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],
[
0,
0.8645430207252502,
0.575761020183563... | {
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"b": 9.455739974975586,
"c": 9.907756805419922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | VO2 | hard_negative | false | null | 0 | 0.195949 | -2.326519 | true | [
"oxide",
"metallic"
] | null |
mp-1047621 | [
"O",
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] | [
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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 | [
[
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],
[
0,
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[
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[
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],
[
0,
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],
... | {
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"b": 10.05380630493164,
"c": 10.503918647766113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MoO2 | hard_negative | false | null | 0 | 0.25161 | -1.769945 | true | [
"oxide",
"metallic"
] | null |
mp-1047639 | [
"O",
"Co"
] | [
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27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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],
[
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[
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[
0,
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[
0,
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],... | {
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"b": 9.309452056884766,
"c": 9.320423126220703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CoO2 | hard_negative | false | null | 0 | 0.23481 | -0.837623 | true | [
"oxide",
"metallic"
] | null |
mp-1047762 | [
"O",
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] | [
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28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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],
[
0,
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],
[
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],
[
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],
[
0,
0.8655940294265747,
0.5709649920463562
... | {
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"b": 9.309590339660645,
"c": 9.170196533203125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NiO2 | hard_negative | false | null | 0 | 0.340852 | -0.473287 | true | [
"oxide",
"metallic"
] | null |
mp-1047795 | [
"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 | [
[
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0
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[
0.5,
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[
0,
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0
],
[
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],
[
0,
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],
[
0,
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],
[
0.5,
0.4442439... | {
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"b": 11.581323623657227,
"c": 11.345129013061523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | VF5 | hard_negative | false | null | 0 | 0.441117 | -2.399909 | true | [
"halide",
"metallic"
] | null |
mp-1052892 | [
"V",
"I"
] | [
23,
23,
23,
23,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
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],
[
0,
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],
[
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],
[
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],
[
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],
[
0.6736167669296265,
0.10715556144714... | {
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"c": 3.6900644302368164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | VI3 | hard_negative | false | null | 0 | 0.004894 | -0.65727 | true | [
"halide",
"metallic"
] | null |
mp-1063670 | [
"Se",
"Pb"
] | [
82,
82,
82,
82,
34,
34,
34,
34
] | 8 | 2 | [
[
0.5,
0.8682392835617065,
0.75
],
[
0,
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0.25
],
[
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],
[
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],
[
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],
[
0,
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0.25
],
[
0,
0... | {
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"c": 4.450493335723877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PbSe | general_inorganic | false | null | 0.8576 | 0.038631 | -0.633942 | false | null | null |
mp-1063779 | [
"O",
"Cs"
] | [
55,
55,
55,
55,
8,
8,
8,
8
] | 8 | 2 | [
[
0.5,
0.87493497133255,
0.75
],
[
0,
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0.25
],
[
0,
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0.75
],
[
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],
[
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],
[
0,
0.8831790089607239,
0.25
],
[
0,
0.116... | {
"a": 4.075026035308838,
"b": 12.446523666381836,
"c": 4.4497599601745605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Cs2O2 | hard_negative | false | null | 0 | 0.34957 | -0.874653 | true | [
"oxide",
"metallic"
] | null |
mp-10638 | [
"Zr",
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] | [
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40,
40,
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40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
[
0,
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],
[
0.5,
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],
[
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],
[
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],
[
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],
[
0,
0.0719909... | {
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"b": 10.493622779846191,
"c": 14.139555931091309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZrSb | hard_negative | false | null | 0 | 0 | -0.809809 | true | [
"metallic"
] | null |
mp-1064719 | [
"Ni",
"La"
] | [
57,
57,
57,
57,
28,
28,
28,
28
] | 8 | 2 | [
[
0.5,
0.6334558129310608,
0.75
],
[
0,
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0.25
],
[
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],
[
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],
[
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0.75
],
[
0,
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0.25
],
[
0,
0.4... | {
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"b": 10.904271125793457,
"c": 4.363462448120117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaNi | hard_negative | false | null | 0 | 0 | -0.327739 | true | [
"metallic"
] | null |
mp-1064981 | [
"Co",
"Hf"
] | [
72,
72,
72,
72,
27,
27,
27,
27
] | 8 | 2 | [
[
0.5,
0.640518069267273,
0.75
],
[
0,
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0.25
],
[
0,
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0.75
],
[
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],
[
0.5,
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0.75
],
[
0,
0.5848275423049927,
0.25
],
[
0,
0.4... | {
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"b": 9.397591590881348,
"c": 4.179997444152832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HfCo | hard_negative | false | null | 0 | 0.151872 | -0.282518 | true | [
"metallic"
] | null |
mp-10651 | [
"Si",
"Yb"
] | [
70,
70,
70,
70,
14,
14,
14,
14
] | 8 | 2 | [
[
0.5,
0.35940298438072205,
0.75
],
[
0,
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0.25
],
[
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],
[
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],
[
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0.75
],
[
0,
0.42219898104667664,
0.25
],
[
0,
... | {
"a": 4.175539016723633,
"b": 10.309089660644531,
"c": 3.7577335834503174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YbSi | hard_negative | false | null | 0 | 0 | -0.884569 | true | [
"metallic"
] | null |
mp-1065301 | [
"Ga",
"Tm"
] | [
69,
69,
69,
69,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
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0.75
],
[
0.5,
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0.25
],
[
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0.6388551592826843,
0.75
],
[
0,
0.8611448407173157,
0.25
],
[
0,
0.4232347011566162,
0.75
],
[
0.5,
0.07676529884338379,
0.25
],
[
0.5,
... | {
"a": 4.263359069824219,
"b": 10.609536170959473,
"c": 3.988985061645508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TmGa | hard_negative | false | null | 0 | 0 | -0.735771 | true | [
"metallic"
] | null |
mp-1065711 | [
"Na",
"Ga"
] | [
11,
11,
11,
11,
31,
31,
31,
31
] | 8 | 2 | [
[
0.5,
0.8653920292854309,
0.25
],
[
0.5,
0.13460800051689148,
0.75
],
[
0,
0.3653919994831085,
0.25
],
[
0,
0.6346079707145691,
0.75
],
[
0.5,
0.413442999124527,
0.25
],
[
0.5,
0.5865569710731506,
0.75
],
[
0,
0... | {
"a": 6.05653190612793,
"b": 6.793677806854248,
"c": 4.8977508544921875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NaGa | hard_negative | false | null | 0 | 0.212868 | 0.082699 | true | [
"metallic"
] | null |
mp-1065793 | [
"Pt",
"Pu"
] | [
94,
94,
94,
94,
78,
78,
78,
78
] | 8 | 2 | [
[
0.5,
0.6359480023384094,
0.25
],
[
0,
0.8640519976615906,
0.75
],
[
0,
0.13594800233840942,
0.25
],
[
0.5,
0.3640519976615906,
0.75
],
[
0.5,
0.9040020108222961,
0.25
],
[
0,
0.5959979891777039,
0.75
],
[
0,
0.... | {
"a": 3.821063995361328,
"b": 10.518754005432129,
"c": 4.308980941772461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PuPt | hard_negative | false | null | 0 | 0 | -0.550982 | true | [
"metallic"
] | null |
mp-1065995 | [
"Zr",
"Pt"
] | [
40,
40,
40,
40,
78,
78,
78,
78
] | 8 | 2 | [
[
0.5,
0.6412501335144043,
0.75
],
[
0,
0.8587498664855957,
0.25
],
[
0,
0.14125016331672668,
0.75
],
[
0.5,
0.3587498366832733,
0.25
],
[
0.5,
0.9077351093292236,
0.75
],
[
0,
0.5922648906707764,
0.25
],
[
0,
0.... | {
"a": 3.4333250522613525,
"b": 10.406814575195312,
"c": 4.282431602478027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZrPt | hard_negative | false | null | 0 | 0 | -1.231539 | true | [
"metallic"
] | null |
mp-1066136 | [
"Y",
"Pd"
] | [
39,
39,
39,
39,
46,
46,
46,
46
] | 8 | 2 | [
[
0.5,
0.6369727849960327,
0.75
],
[
0,
0.8630272150039673,
0.25
],
[
0,
0.13697278499603271,
0.75
],
[
0.5,
0.3630272150039673,
0.25
],
[
0.5,
0.9148318767547607,
0.75
],
[
0,
0.5851681232452393,
0.25
],
[
0,
0.... | {
"a": 3.735133171081543,
"b": 10.507253646850586,
"c": 4.5550312995910645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YPd | hard_negative | false | null | 0 | 0 | -0.924833 | true | [
"metallic"
] | null |
mp-1066254 | [
"Y",
"Au"
] | [
39,
39,
39,
39,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6384539008140564,
0.75
],
[
0,
0.8615460991859436,
0.25
],
[
0,
0.1384538859128952,
0.75
],
[
0.5,
0.361546128988266,
0.25
],
[
0.5,
0.9128773808479309,
0.75
],
[
0,
0.5871226191520691,
0.25
],
[
0,
0.41... | {
"a": 3.745980978012085,
"b": 10.944035530090332,
"c": 4.641226768493652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YAu | hard_negative | false | null | 0 | 0 | -0.971274 | true | [
"metallic"
] | null |
mp-1066577 | [
"Pt",
"Np"
] | [
93,
93,
93,
93,
78,
78,
78,
78
] | 8 | 2 | [
[
0.5,
0.6353219151496887,
0.75
],
[
0,
0.8646780848503113,
0.25
],
[
0,
0.13532193005084991,
0.75
],
[
0.5,
0.3646780848503113,
0.25
],
[
0.5,
0.9055667519569397,
0.75
],
[
0,
0.5944332480430603,
0.25
],
[
0,
0.... | {
"a": 3.9350392818450928,
"b": 10.804839134216309,
"c": 4.363511562347412,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NpPt | hard_negative | false | null | 0 | 0 | -1.019517 | true | [
"metallic"
] | null |
mp-1066975 | [
"Si",
"Tm"
] | [
69,
69,
69,
69,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0.1406099647283554,
0.75
],
[
0.5,
0.3593900203704834,
0.25
],
[
0.5,
0.6406099796295166,
0.75
],
[
0,
0.8593900203704834,
0.25
],
[
0,
0.42251724004745483,
0.75
],
[
0.5,
0.07748275995254517,
0.25
],
[
0.5,
... | {
"a": 4.197927474975586,
"b": 10.357024192810059,
"c": 3.771353244781494,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TmSi | hard_negative | false | null | 0 | 0 | -0.885303 | true | [
"metallic"
] | null |
mp-1067248 | [
"Ti",
"Ni"
] | [
22,
22,
22,
22,
28,
28,
28,
28
] | 8 | 2 | [
[
0,
0.6433820724487305,
0.25
],
[
0.5,
0.8566179275512695,
0.75
],
[
0.5,
0.14338204264640808,
0.25
],
[
0,
0.3566179573535919,
0.75
],
[
0,
0.915636420249939,
0.25
],
[
0.5,
0.584363579750061,
0.75
],
[
0.5,
0.... | {
"a": 2.8987176418304443,
"b": 9.361927032470703,
"c": 3.9870402812957764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TiNi | hard_negative | false | null | 0 | 0.002007 | -0.393848 | true | [
"metallic"
] | null |
mp-1067644 | [
"N",
"Pd"
] | [
46,
46,
46,
46,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0.33156299591064453,
0.75
],
[
0.5,
0.16843700408935547,
0.25
],
[
0.5,
0.8315629959106445,
0.75
],
[
0,
0.6684370040893555,
0.25
],
[
0,
0.3314499855041504,
0.25
],
[
0.5,
0.16854999959468842,
0.75
],
[
0.5,
... | {
"a": 3.3053739070892334,
"b": 5.983173847198486,
"c": 9.040125846862793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PdN | hard_negative | false | null | 0 | 1.184769 | 1.184769 | true | [
"metallic"
] | null |
mp-1069 | [
"Si",
"Hf"
] | [
72,
72,
72,
72,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0,
0.10573655366897583,
0.25
],
[
0.5,
0.39426344633102417,
0.75
],
[
0.5,
0.6057365536689758,
0.25
],
[
0,
0.8942634463310242,
0.75
],
[
0.5,
0.24979202449321747,
0.25
],
[
0,
0.25020796060562134,
0.75
],
[
0.5,
... | {
"a": 3.646775722503662,
"b": 14.591889381408691,
"c": 3.6486058235168457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HfSi2 | hard_negative | false | null | 0 | 0.01154 | -0.558635 | true | [
"metallic"
] | null |
mp-1071567 | [
"Sn",
"Gd"
] | [
64,
64,
64,
64,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0.10012181103229523,
0.75
],
[
0.5,
0.39987820386886597,
0.25
],
[
0.5,
0.600121796131134,
0.75
],
[
0,
0.899878203868866,
0.25
],
[
0.5,
0.24696440994739532,
0.75
],
[
0,
0.2530355751514435,
0.25
],
[
0,
0.... | {
"a": 4.450202465057373,
"b": 16.68206787109375,
"c": 4.337011337280273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | GdSn2 | hard_negative | false | null | 0 | 0 | -0.613885 | true | [
"metallic"
] | null |
mp-1072259 | [
"Sn",
"Lu"
] | [
71,
71,
71,
71,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0.10004022717475891,
0.75
],
[
0.5,
0.3999597728252411,
0.25
],
[
0.5,
0.6000402569770813,
0.75
],
[
0,
0.8999597430229187,
0.25
],
[
0,
0.4374530613422394,
0.75
],
[
0.5,
0.06254693865776062,
0.25
],
[
0.5,
... | {
"a": 4.325345516204834,
"b": 16.26485252380371,
"c": 4.279928684234619,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LuSn2 | hard_negative | false | null | 0 | 0 | -0.526335 | true | [
"metallic"
] | null |
mp-1072655 | [
"Cu",
"Zr"
] | [
40,
40,
40,
40,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.7660350203514099,
0,
0.75
],
[
0.2339649796485901,
0,
0.25
],
[
0.2660350203514099,
0.5,
0.75
],
[
0.7339649796485901,
0.5,
0.25
],
[
0.28516095876693726,
0.18087585270404816,
0.75
],
[
0.7851609587669373,
0.3191241323947906... | {
"a": 4.679998874664307,
"b": 8.456687927246094,
"c": 4.607515335083008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZrCu2 | hard_negative | false | null | 0.0399 | 0.045631 | -0.117626 | false | null | null |
mp-1072865 | [
"Sn",
"Ho"
] | [
67,
67,
67,
67,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0.5,
0.09975089132785797,
0.75
],
[
0,
0.4002491235733032,
0.25
],
[
0,
0.5997508764266968,
0.75
],
[
0.5,
0.9002491235733032,
0.25
],
[
0.5,
0.4381040930747986,
0.75
],
[
0,
0.06189589947462082,
0.25
],
[
0,
0... | {
"a": 4.375434875488281,
"b": 16.49189567565918,
"c": 4.303311347961426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HoSn2 | hard_negative | false | null | 0 | 0 | -0.571133 | true | [
"metallic"
] | null |
mp-1072922 | [
"Sn",
"Tb"
] | [
65,
65,
65,
65,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0.10004933923482895,
0.75
],
[
0.5,
0.39995065331459045,
0.25
],
[
0.5,
0.6000493168830872,
0.75
],
[
0,
0.8999506831169128,
0.25
],
[
0,
0.4389602839946747,
0.75
],
[
0.5,
0.061039719730615616,
0.25
],
[
0.5,
... | {
"a": 4.405268669128418,
"b": 16.623851776123047,
"c": 4.322000503540039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TbSn2 | hard_negative | false | null | 0 | 0 | -0.603541 | true | [
"metallic"
] | null |
mp-1073693 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
[
0,
0.8826130032539368,
0.75
],
[
0,
0.5490490198135376,
0.75
],
[
0,
0.7155449986457825,
0.25
],
[
0.5,
0.9509509801864624,
0.25
],
[
0.5,
0.6173869967460632,
0.25
],
[
0.5,
0.7844550013542175,
0.75
],
[
0.5,
0... | {
"a": 3.749579906463623,
"b": 29.48621940612793,
"c": 4.058035850524902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgSi | hard_negative | false | null | 0 | 0.16354 | 0.082091 | true | [
"metallic"
] | null |
mp-1073737 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14,
14,
14
] | 8 | 2 | [
[
0.5,
0.6683809757232666,
0.75
],
[
0,
0.8316190242767334,
0.25
],
[
0,
0.168381005525589,
0.75
],
[
0.5,
0.331618994474411,
0.25
],
[
0,
0.5706380009651184,
0.25
],
[
0.5,
0.9293619990348816,
0.75
],
[
0.5,
0.0... | {
"a": 3.005023956298828,
"b": 10.852031707763672,
"c": 4.3401780128479,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgSi | hard_negative | false | null | 0 | 0.25211 | 0.17066 | true | [
"metallic"
] | null |
mp-1073795 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
0.5,
0.557852029800415,
0.25
],
[
0.5,
0.7157999873161316,
0.75
],
[
0,
0.942147970199585,
0.75
],
[
0,
0.7842000126838684,
0.25
],
[
0,
0.05785199999809265,
0.25
],
[
0,
0.21580000221729279,
0.75
],
[
0.5,
0.4... | {
"a": 4.337845802307129,
"b": 11.759854316711426,
"c": 5.900242805480957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgSi | hard_negative | false | null | 0 | 0.129837 | 0.048388 | true | [
"metallic"
] | null |
mp-1074714 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] | 12 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.3211959898471832,
0.25
],
[
0.5,
0.17880399525165558,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.8211960196495056,
0.25
],
[
0,
0.6788039803504944,
... | {
"a": 4.459484100341797,
"b": 8.302424430847168,
"c": 6.122711181640625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2Si | hard_negative | false | null | 0 | 0.165541 | 0.056942 | true | [
"metallic"
] | null |
mp-1077023 | [
"Ti",
"Cu"
] | [
22,
22,
22,
22,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.20645980536937714,
0,
0.25
],
[
0.7935401797294617,
0,
0.75
],
[
0.7064598202705383,
0.5,
0.25
],
[
0.29354017972946167,
0.5,
0.75
],
[
0.688316822052002,
0.173097163438797,
0.25
],
[
0.31168317794799805,
0.173097163438797,
... | {
"a": 4.524037837982178,
"b": 7.9435224533081055,
"c": 4.374699592590332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TiCu2 | hard_negative | false | null | 0 | 0 | -0.119942 | true | [
"metallic"
] | null |
mp-1077102 | [
"Sn",
"Tm"
] | [
69,
69,
69,
69,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0.09996061027050018,
0.75
],
[
0.5,
0.400039404630661,
0.25
],
[
0.5,
0.5999606251716614,
0.75
],
[
0,
0.9000393748283386,
0.25
],
[
0,
0.4377903342247009,
0.75
],
[
0.5,
0.062209680676460266,
0.25
],
[
0.5,
... | {
"a": 4.350581645965576,
"b": 16.349285125732422,
"c": 4.290726661682129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TmSn2 | hard_negative | false | null | 0 | 0 | -0.536823 | true | [
"metallic"
] | null |
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