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-1253 | [
"Se",
"Ba"
] | [
56,
56,
56,
56,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 6.667243957519531,
"b": 6.667243957519531,
"c": 6.667243957519531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaSe | general_inorganic | false | null | 1.9488 | 0 | -2.283762 | false | null | null |
mp-1254 | [
"Te",
"Lu"
] | [
71,
71,
71,
71,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.013817310333252,
"b": 6.013817310333252,
"c": 6.013817310333252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LuTe | hard_negative | false | null | 0 | 0.060455 | -1.279857 | true | [
"metallic"
] | null |
mp-1255847 | [
"Na",
"Al"
] | [
11,
11,
11,
11,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 6.77322244644165,
"b": 6.77322244644165,
"c": 6.77322244644165,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaAl3 | hard_negative | false | null | 0 | 0.223425 | 0.223425 | true | [
"metallic"
] | null |
mp-12570 | [
"B",
"Th"
] | [
90,
90,
90,
90,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 52 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.8313263058662415,
0,
0.33132627606391907
],
[
0.16867372393608093,
0,
0.6686736941337585
],
[
0,
0.16867372393608093,
0.6686736941337585
]... | {
"a": 7.600083351135254,
"b": 7.600083351135254,
"c": 7.600083351135254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ThB12 | hard_negative | false | null | 0 | 0.028048 | -0.255651 | true | [
"metallic"
] | null |
mp-12608 | [
"Cu",
"Pt"
] | [
29,
29,
29,
29,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 32 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0,
0.25
],
[
0,
0.25,
0.25
],
[
0,
0.75,
0.25
],
[
0.75,
0,
0.25
],
[
0.75,
0.2... | {
"a": 7.812801361083984,
"b": 7.812801361083984,
"c": 7.812801361083984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CuPt7 | hard_negative | false | null | 0 | 0 | -0.105696 | true | [
"metallic"
] | null |
mp-1265 | [
"O",
"Mg"
] | [
12,
12,
12,
12,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.194002628326416,
"b": 4.194002628326416,
"c": 4.194002628326416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MgO | general_inorganic | false | null | 4.4292 | 0 | -3.038309 | false | [
"oxide"
] | null |
mp-1266 | [
"Na",
"Se"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
34,
34,
34,
34
] | 12 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
... | {
"a": 6.759551048278809,
"b": 6.759551048278809,
"c": 6.759551048278809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Na2Se | general_inorganic | false | null | 2.0153 | 0 | -1.269577 | false | null | null |
mp-1269 | [
"S",
"Sm"
] | [
62,
62,
62,
62,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.662001609802246,
"b": 5.662001609802246,
"c": 5.662001609802246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmS | hard_negative | false | null | 0 | 0 | -2.27385 | true | [
"sulfide",
"metallic"
] | null |
mp-12777 | [
"Al",
"Cu"
] | [
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
... | {
"a": 5.776021957397461,
"b": 5.776021957397461,
"c": 5.776021957397461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AlCu3 | hard_negative | false | null | 0 | 0.021051 | -0.180917 | true | [
"metallic"
] | null |
mp-1280 | [
"Te",
"Er"
] | [
68,
68,
68,
68,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.083628177642822,
"b": 6.083628177642822,
"c": 6.083628177642822,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErTe | hard_negative | false | null | 0 | 0.005916 | -1.405232 | true | [
"metallic"
] | null |
mp-1282 | [
"C",
"V"
] | [
23,
23,
23,
23,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.161945819854736,
"b": 4.161945819854736,
"c": 4.161945819854736,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | VC | hard_negative | false | null | 0 | 0.088109 | -0.49429 | true | [
"metallic"
] | null |
mp-12874 | [
"Si",
"Ru"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
44,
44,
44,
44
] | 12 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 5.68258810043335,
"b": 5.68258810043335,
"c": 5.68258810043335,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Si2Ru | hard_negative | false | null | 0 | 0.288921 | -0.27282 | true | [
"metallic"
] | null |
mp-1302 | [
"O",
"Pr"
] | [
59,
59,
59,
59,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
... | {
"a": 5.725061893463135,
"b": 5.725061893463135,
"c": 5.725061893463135,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrO2 | hard_negative | false | null | 0 | 0.086906 | -3.020819 | true | [
"oxide",
"metallic"
] | null |
mp-13136 | [
"C",
"W"
] | [
74,
74,
74,
74,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.3853678703308105,
"b": 4.3853678703308105,
"c": 4.3853678703308105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | WC | hard_negative | false | null | 0 | 0.447661 | 0.29412 | true | [
"metallic"
] | null |
mp-1315 | [
"Mg",
"S"
] | [
12,
12,
12,
12,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 5.208795070648193,
"b": 5.208795070648193,
"c": 5.208795070648193,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MgS | general_inorganic | false | null | 2.7574 | 0 | -1.661984 | false | [
"sulfide"
] | null |
mp-13175 | [
"N",
"Pt"
] | [
78,
78,
78,
78,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.492847919464111,
"b": 4.492847919464111,
"c": 4.492847919464111,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PtN | hard_negative | false | null | 0 | 1.204402 | 1.204402 | true | [
"metallic"
] | null |
mp-13181 | [
"F",
"La"
] | [
57,
57,
57,
57,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.... | {
"a": 5.86327600479126,
"b": 5.86327600479126,
"c": 5.86327600479126,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaF3 | general_inorganic | false | null | 4.8904 | 0.181417 | -4.326851 | false | [
"halide"
] | null |
mp-1342 | [
"O",
"Ba"
] | [
56,
56,
56,
56,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.580783367156982,
"b": 5.580783367156982,
"c": 5.580783367156982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaO | general_inorganic | false | null | 2.0906 | 0 | -2.823643 | false | [
"oxide"
] | null |
mp-1352 | [
"N",
"Zr"
] | [
40,
40,
40,
40,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.588531017303467,
"b": 4.588531017303467,
"c": 4.588531017303467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZrN | hard_negative | false | null | 0 | 0 | -1.975506 | true | [
"metallic"
] | null |
mp-1355 | [
"Mn",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
... | 116 | 2 | [
[
0,
0,
0.7947989702224731
],
[
0.5,
0.7052010297775269,
0
],
[
0.20520099997520447,
0,
0
],
[
0.5,
0,
0.7052010297775269
],
[
0.5,
0.29479900002479553,
0
],
[
0.7947989702224731,
0,
0
],
[
0,
0.5,
0.29479900... | {
"a": 12.088308334350586,
"b": 12.088308334350586,
"c": 12.088308334350586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Y6Mn23 | hard_negative | false | null | 0 | 0.097653 | 0.097653 | true | [
"metallic"
] | null |
mp-1367 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] | 12 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 6.339635848999023,
"b": 6.339635848999023,
"c": 6.339635848999023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2Si | general_inorganic | false | null | 0.218 | 0 | -0.108599 | false | null | null |
mp-1394 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
... | {
"a": 6.762450218200684,
"b": 6.762450218200684,
"c": 6.762450218200684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Rb2O | general_inorganic | false | null | 1.3192 | 0.00317 | -1.129999 | false | [
"oxide"
] | null |
mp-1406 | [
"Mn",
"Te"
] | [
25,
25,
25,
25,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.880345344543457,
"b": 5.880345344543457,
"c": 5.880345344543457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnTe | hard_negative | false | null | 0 | 0.061231 | -0.550237 | true | [
"metallic"
] | null |
mp-1410 | [
"N",
"Dy"
] | [
66,
66,
66,
66,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 4.889034271240234,
"b": 4.889034271240234,
"c": 4.889034271240234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DyN | hard_negative | false | null | 0.0431 | 0 | -2.020705 | false | null | null |
mp-1415 | [
"Ca",
"Se"
] | [
20,
20,
20,
20,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 5.940476417541504,
"b": 5.940476417541504,
"c": 5.940476417541504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaSe | general_inorganic | false | null | 2.0728 | 0 | -2.315958 | false | null | null |
mp-1432 | [
"Be",
"B"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
5,
5,
5,
5
] | 12 | 2 | [
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
... | {
"a": 4.573758125305176,
"b": 4.573758125305176,
"c": 4.573758125305176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Be2B | hard_negative | false | null | 0 | 0.054649 | 0.040718 | true | [
"metallic"
] | null |
mp-1447 | [
"Se",
"Sm"
] | [
62,
62,
62,
62,
34,
34,
34,
34
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.886312007904053,
"b": 5.886312007904053,
"c": 5.886312007904053,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmSe | hard_negative | false | null | 0 | 0 | -2.082233 | true | [
"metallic"
] | null |
mp-1453 | [
"Se",
"Nd"
] | [
60,
60,
60,
60,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.973929405212402,
"b": 5.973929405212402,
"c": 5.973929405212402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdSe | hard_negative | false | null | 0 | 0 | -2.106972 | true | [
"metallic"
] | null |
mp-14549 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.233119964599609,
"b": 4.233119964599609,
"c": 4.233119964599609,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CuO | hard_negative | false | null | 0 | 0.171127 | -0.771668 | true | [
"oxide",
"metallic"
] | null |
mp-1476 | [
"S",
"Sc"
] | [
21,
21,
21,
21,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.217570781707764,
"b": 5.217570781707764,
"c": 5.217570781707764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ScS | hard_negative | false | null | 0 | 0 | -2.075287 | true | [
"sulfide",
"metallic"
] | null |
mp-1500 | [
"S",
"Ba"
] | [
56,
56,
56,
56,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.451351165771484,
"b": 6.451351165771484,
"c": 6.451351165771484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaS | general_inorganic | false | null | 2.1488 | 0 | -2.329565 | false | [
"sulfide"
] | null |
mp-1502 | [
"Al",
"Pt"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
78,
78,
78,
78
] | 12 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 5.898341178894043,
"b": 5.898341178894043,
"c": 5.898341178894043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Al2Pt | hard_negative | false | null | 0 | 0 | -0.98969 | true | [
"metallic"
] | null |
mp-1513 | [
"S",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 68 | 2 | [
[
0.1264139860868454,
0.8735859990119934,
0.8735859990119934
],
[
0.1264139860868454,
0.6264140009880066,
0.6264140009880066
],
[
0.3735860288143158,
0.8735859990119934,
0.3735860288143158
],
[
0.3735860288143158,
0.6264140009880066,
0.1264139860868454
]... | {
"a": 9.716827392578125,
"b": 9.716827392578125,
"c": 9.716827392578125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Co9S8 | hard_negative | false | null | 0 | 0 | -0.439117 | true | [
"sulfide",
"metallic"
] | null |
mp-1519 | [
"Ca",
"Te"
] | [
20,
20,
20,
20,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 6.391708850860596,
"b": 6.391708850860596,
"c": 6.391708850860596,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaTe | general_inorganic | false | null | 1.5535 | 0 | -1.917514 | false | null | null |
mp-1525 | [
"Te",
"Ce"
] | [
58,
58,
58,
58,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.426233291625977,
"b": 6.426233291625977,
"c": 6.426233291625977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CeTe | hard_negative | false | null | 0 | 0 | -1.571866 | true | [
"metallic"
] | null |
mp-1534 | [
"S",
"Y"
] | [
39,
39,
39,
39,
16,
16,
16,
16
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.524991989135742,
"b": 5.524991989135742,
"c": 5.524991989135742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YS | hard_negative | false | null | 0 | 0 | -2.242462 | true | [
"sulfide",
"metallic"
] | null |
mp-1546 | [
"Mg",
"Dy"
] | [
66,
66,
66,
66,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.... | {
"a": 7.274007797241211,
"b": 7.274007797241211,
"c": 7.274007797241211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DyMg3 | hard_negative | false | null | 0 | 0 | -0.048999 | true | [
"metallic"
] | null |
mp-1556 | [
"Te",
"Pu"
] | [
94,
94,
94,
94,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.297410011291504,
"b": 6.297410011291504,
"c": 6.297410011291504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PuTe | hard_negative | false | null | 0 | 0 | -1.103205 | true | [
"metallic"
] | null |
mp-1560 | [
"Te",
"La"
] | [
57,
57,
57,
57,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.494261264801025,
"b": 6.494261264801025,
"c": 6.494261264801025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaTe | hard_negative | false | null | 0 | 0 | -1.804565 | true | [
"metallic"
] | null |
mp-1561 | [
"Se",
"Tb"
] | [
65,
65,
65,
65,
34,
34,
34,
34
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.76729154586792,
"b": 5.76729154586792,
"c": 5.76729154586792,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbSe | hard_negative | false | null | 0 | 0 | -1.997316 | true | [
"metallic"
] | null |
mp-1565 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
... | {
"a": 5.090145587921143,
"b": 5.090145587921143,
"c": 5.090145587921143,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZrO2 | general_inorganic | false | null | 3.125 | 0.055673 | -3.757945 | false | [
"oxide"
] | null |
mp-1569 | [
"Be",
"C"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
6,
6,
6,
6
] | 12 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
... | {
"a": 4.324512004852295,
"b": 4.324512004852295,
"c": 4.324512004852295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Be2C | general_inorganic | false | null | 1.1637 | 0 | -0.230531 | false | null | null |
mp-15694 | [
"As",
"Pa"
] | [
91,
91,
91,
91,
33,
33,
33,
33
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.781200885772705,
"b": 5.781200885772705,
"c": 5.781200885772705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PaAs | hard_negative | false | null | 0 | 0 | -1.208501 | true | [
"metallic"
] | null |
mp-1580 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.452467918395996,
"b": 4.452467918395996,
"c": 4.452467918395996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NbN | hard_negative | false | null | 0 | 0.204359 | -1.042432 | true | [
"metallic"
] | null |
mp-1586 | [
"Sb",
"Nd"
] | [
60,
60,
60,
60,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.40680456161499,
"b": 6.40680456161499,
"c": 6.40680456161499,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdSb | hard_negative | false | null | 0 | 0 | -1.432729 | true | [
"metallic"
] | null |
mp-1597 | [
"O",
"U"
] | [
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
... | {
"a": 5.454010009765625,
"b": 5.454010009765625,
"c": 5.454010009765625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | UO2 | hard_negative | false | null | 0 | 0 | -3.750444 | true | [
"oxide",
"metallic"
] | null |
mp-1610 | [
"S",
"Tb"
] | [
65,
65,
65,
65,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.536916732788086,
"b": 5.536916732788086,
"c": 5.536916732788086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbS | hard_negative | false | null | 0 | 0 | -2.271452 | true | [
"sulfide",
"metallic"
] | null |
mp-1611 | [
"O",
"Sm"
] | [
62,
62,
62,
62,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.9664459228515625,
"b": 4.9664459228515625,
"c": 4.9664459228515625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmO | hard_negative | false | null | 0 | 0.111126 | -3.107168 | true | [
"oxide",
"metallic"
] | null |
mp-1623 | [
"S",
"Er"
] | [
68,
68,
68,
68,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.437251567840576,
"b": 5.437251567840576,
"c": 5.437251567840576,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErS | hard_negative | false | null | 0 | 0 | -2.195086 | true | [
"sulfide",
"metallic"
] | null |
mp-16366 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | 12 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
... | {
"a": 5.802018165588379,
"b": 5.802018165588379,
"c": 5.802018165588379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cu2Se | hard_negative | false | null | 0 | 0.133083 | -0.025158 | true | [
"metallic"
] | null |
mp-1646 | [
"Li",
"Hg"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
80,
80,
80,
80
] | 16 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
... | {
"a": 6.485893249511719,
"b": 6.485893249511719,
"c": 6.485893249511719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li3Hg | hard_negative | true | 12 | 0 | 0.001298 | -0.293955 | true | [
"li",
"metallic"
] | null |
mp-16522 | [
"Al",
"Pd"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
46,
46,
46,
46
] | 12 | 2 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 5.899071216583252,
"b": 5.899071216583252,
"c": 5.899071216583252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Al2Pd | hard_negative | false | null | 0 | 0.035681 | -0.644576 | true | [
"metallic"
] | null |
mp-1672 | [
"S",
"Ca"
] | [
20,
20,
20,
20,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.704748630523682,
"b": 5.704748630523682,
"c": 5.704748630523682,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaS | general_inorganic | false | null | 2.3819 | 0 | -2.436089 | false | [
"sulfide"
] | null |
mp-16730 | [
"N",
"Mo"
] | [
42,
42,
42,
42,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.356927871704102,
"b": 4.356927871704102,
"c": 4.356927871704102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MoN | hard_negative | false | null | 0 | 0.400561 | -0.14566 | true | [
"metallic"
] | null |
mp-1674 | [
"Se",
"Pr"
] | [
59,
59,
59,
59,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.027974605560303,
"b": 6.027974605560303,
"c": 6.027974605560303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrSe | hard_negative | false | null | 0 | 0 | -2.105256 | true | [
"metallic"
] | null |
mp-1688 | [
"As",
"Er"
] | [
68,
68,
68,
68,
33,
33,
33,
33
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.748539447784424,
"b": 5.748539447784424,
"c": 5.748539447784424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErAs | hard_negative | false | null | 0 | 0 | -1.781448 | true | [
"metallic"
] | null |
mp-1708 | [
"Y",
"Te"
] | [
39,
39,
39,
39,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.160675048828125,
"b": 6.160675048828125,
"c": 6.160675048828125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YTe | hard_negative | false | null | 0 | 0.0268 | -1.483786 | true | [
"metallic"
] | null |
mp-1719 | [
"N",
"Pu"
] | [
94,
94,
94,
94,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.948472023010254,
"b": 4.948472023010254,
"c": 4.948472023010254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PuN | hard_negative | false | null | 0 | 0 | -1.674851 | true | [
"metallic"
] | null |
mp-1738 | [
"As",
"Sm"
] | [
62,
62,
62,
62,
33,
33,
33,
33
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.952034950256348,
"b": 5.952034950256348,
"c": 5.952034950256348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmAs | hard_negative | false | null | 0 | 0 | -1.798827 | true | [
"metallic"
] | null |
mp-1747 | [
"K",
"Te"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
52,
52,
52,
52
] | 12 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
... | {
"a": 8.18237590789795,
"b": 8.18237590789795,
"c": 8.18237590789795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K2Te | general_inorganic | false | null | 2.141 | 0 | -1.222005 | false | null | null |
mp-1748 | [
"S",
"Nd"
] | [
60,
60,
60,
60,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.752991676330566,
"b": 5.752991676330566,
"c": 5.752991676330566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdS | hard_negative | false | null | 0 | 0 | -2.297068 | true | [
"sulfide",
"metallic"
] | null |
mp-1751 | [
"Sb",
"Th"
] | [
90,
90,
90,
90,
51,
51,
51,
51
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.378358840942383,
"b": 6.378358840942383,
"c": 6.378358840942383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ThSb | hard_negative | false | null | 0 | 0 | -1.082993 | true | [
"metallic"
] | null |
mp-1753 | [
"As",
"Th"
] | [
90,
90,
90,
90,
33,
33,
33,
33
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.013704776763916,
"b": 6.013704776763916,
"c": 6.013704776763916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ThAs | hard_negative | false | null | 0 | 0 | -1.608918 | true | [
"metallic"
] | null |
mp-1766 | [
"S",
"Tm"
] | [
69,
69,
69,
69,
16,
16,
16,
16
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.406754493713379,
"b": 5.406754493713379,
"c": 5.406754493713379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TmS | hard_negative | false | null | 0 | 0 | -2.178947 | true | [
"sulfide",
"metallic"
] | null |
mp-1776 | [
"N",
"U"
] | [
92,
92,
92,
92,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.75
],
... | {
"a": 5.261712551116943,
"b": 5.261712551116943,
"c": 5.261712551116943,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | UN2 | general_inorganic | false | null | 0.6927 | 0 | -1.642954 | false | null | null |
mp-1779 | [
"Te",
"Yb"
] | [
70,
70,
70,
70,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.0340046882629395,
"b": 6.0340046882629395,
"c": 6.0340046882629395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YbTe | general_inorganic | false | null | 1.4678 | 0 | -1.327879 | false | null | null |
mp-1782 | [
"Sc",
"Se"
] | [
21,
21,
21,
21,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.467909336090088,
"b": 5.467909336090088,
"c": 5.467909336090088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ScSe | hard_negative | false | null | 0 | 0 | -1.788664 | true | [
"metallic"
] | null |
mp-1784 | [
"F",
"Cs"
] | [
55,
55,
55,
55,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 6.012279033660889,
"b": 6.012279033660889,
"c": 6.012279033660889,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsF | general_inorganic | false | null | 5.2626 | 0 | -2.833272 | false | [
"halide"
] | null |
mp-1785 | [
"Sb",
"Pr"
] | [
59,
59,
59,
59,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.458056926727295,
"b": 6.458056926727295,
"c": 6.458056926727295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrSb | hard_negative | false | null | 0 | 0 | -1.428195 | true | [
"metallic"
] | null |
mp-1787 | [
"Mg",
"Nd"
] | [
60,
60,
60,
60,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.... | {
"a": 7.389102935791016,
"b": 7.389102935791016,
"c": 7.389102935791016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdMg3 | hard_negative | false | null | 0 | 0 | -0.10229 | true | [
"metallic"
] | null |
mp-179 | [
"Zn",
"Y"
] | [
39,
39,
39,
39,
30,
30,
30,
30
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.925973892211914,
"b": 5.925973892211914,
"c": 5.925973892211914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YZn | hard_negative | false | null | 0 | 0.278624 | -0.108534 | true | [
"metallic"
] | null |
mp-1794 | [
"Be",
"O"
] | [
4,
4,
4,
4,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 3.6492440700531006,
"b": 3.6492440700531006,
"c": 3.6492440700531006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BeO | general_inorganic | false | null | 8.1681 | 0.481475 | -2.621381 | false | [
"oxide"
] | null |
mp-1798 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
... | {
"a": 7.374817848205566,
"b": 7.374817848205566,
"c": 7.374817848205566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CeMg3 | hard_negative | false | null | 0 | 0 | -0.054588 | true | [
"metallic"
] | null |
mp-1811 | [
"Te",
"Hg"
] | [
80,
80,
80,
80,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.154233932495117,
"b": 6.154233932495117,
"c": 6.154233932495117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HgTe | hard_negative | false | null | 0 | 0.149671 | -0.040465 | true | [
"metallic"
] | null |
mp-1820 | [
"S",
"Yb"
] | [
70,
70,
70,
70,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.38126277923584,
"b": 5.38126277923584,
"c": 5.38126277923584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YbS | general_inorganic | false | null | 2.2246 | 0 | -2.156742 | false | [
"sulfide"
] | null |
mp-1865 | [
"N",
"U"
] | [
92,
92,
92,
92,
7,
7,
7,
7
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.877378463745117,
"b": 4.877378463745117,
"c": 4.877378463745117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | UN | hard_negative | false | null | 0 | 0 | -1.581682 | true | [
"metallic"
] | null |
mp-1876 | [
"S",
"Sn"
] | [
50,
50,
50,
50,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.81060791015625,
"b": 5.81060791015625,
"c": 5.81060791015625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SnS | hard_negative | false | null | 0.0894 | 0.091626 | -0.380455 | false | [
"sulfide"
] | null |
mp-1883 | [
"Sn",
"Te"
] | [
50,
50,
50,
50,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.371625900268555,
"b": 6.371625900268555,
"c": 6.371625900268555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SnTe | hard_negative | false | null | 0.0419 | 0 | -0.26505 | false | null | null |
mp-18905 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 4.262428283691406,
"b": 4.262428283691406,
"c": 4.262428283691406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | FeO | hard_negative | false | null | 0 | 0.410175 | -1.071345 | true | [
"oxide",
"metallic"
] | null |
mp-1895 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.507277965545654,
"b": 4.507277965545654,
"c": 4.507277965545654,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TaO | hard_negative | false | null | 0 | 1.115145 | -1.227449 | true | [
"oxide",
"metallic"
] | null |
mp-19006 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.447815418243408,
"b": 4.447815418243408,
"c": 4.447815418243408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnO | general_inorganic | false | null | 0.1844 | 0.053369 | -1.979201 | false | [
"oxide"
] | null |
mp-19009 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.186337471008301,
"b": 4.186337471008301,
"c": 4.186337471008301,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NiO | general_inorganic | false | null | 2.3009 | 0 | -1.218085 | false | [
"oxide"
] | null |
mp-19079 | [
"O",
"Co"
] | [
27,
27,
27,
27,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.247459888458252,
"b": 4.247459888458252,
"c": 4.247459888458252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CoO | hard_negative | false | null | 0 | 0.036915 | -1.234916 | true | [
"oxide",
"metallic"
] | null |
mp-19091 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.450995922088623,
"b": 4.450995922088623,
"c": 4.450995922088623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CrO | hard_negative | false | null | 0 | 0.367514 | -1.604643 | true | [
"oxide",
"metallic"
] | null |
mp-1916 | [
"Sb",
"Yb"
] | [
70,
70,
70,
70,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.102170467376709,
"b": 6.102170467376709,
"c": 6.102170467376709,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YbSb | hard_negative | false | null | 0 | 0 | -1.271972 | true | [
"metallic"
] | null |
mp-19184 | [
"O",
"V"
] | [
23,
23,
23,
23,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 4.372715473175049,
"b": 4.372715473175049,
"c": 4.372715473175049,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | VO | general_inorganic | false | null | 0.9701 | 0.021835 | -2.090288 | false | [
"oxide"
] | null |
mp-1925 | [
"S",
"Zr"
] | [
40,
40,
40,
40,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.247015953063965,
"b": 5.247015953063965,
"c": 5.247015953063965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZrS | hard_negative | false | null | 0 | 0.090774 | -1.593786 | true | [
"sulfide",
"metallic"
] | null |
mp-1958 | [
"Sr",
"Te"
] | [
38,
38,
38,
38,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.711670398712158,
"b": 6.711670398712158,
"c": 6.711670398712158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrTe | general_inorganic | false | null | 1.7616 | 0 | -2.017692 | false | null | null |
mp-1959 | [
"O",
"Pu"
] | [
94,
94,
94,
94,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
... | {
"a": 5.368634223937988,
"b": 5.368634223937988,
"c": 5.368634223937988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PuO2 | hard_negative | false | null | 0 | 0 | -3.493067 | true | [
"oxide",
"metallic"
] | null |
mp-1960 | [
"Li",
"O"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
... | {
"a": 4.6537089347839355,
"b": 4.6537089347839355,
"c": 4.6537089347839355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2O | electrolyte_relevant | true | 8 | 4.8986 | 0 | -2.061598 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-19717 | [
"Te",
"Pb"
] | [
52,
52,
52,
52,
82,
82,
82,
82
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.5417938232421875,
"b": 6.5417938232421875,
"c": 6.5417938232421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TePb | general_inorganic | false | null | 0.8063 | 0 | -0.50383 | false | null | null |
mp-1975 | [
"N",
"Tm"
] | [
69,
69,
69,
69,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.785634517669678,
"b": 4.785634517669678,
"c": 4.785634517669678,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TmN | general_inorganic | false | null | 0.1529 | 0 | -2.152056 | false | null | null |
mp-19830 | [
"N",
"Er"
] | [
68,
68,
68,
68,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 4.817598819732666,
"b": 4.817598819732666,
"c": 4.817598819732666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErN | general_inorganic | false | null | 0.1243 | 0 | -2.099609 | false | null | null |
mp-19962 | [
"Sn",
"Pt"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
78,
78,
78,
78
] | 12 | 2 | [
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
... | {
"a": 6.486192226409912,
"b": 6.486192226409912,
"c": 6.486192226409912,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sn2Pt | hard_negative | false | null | 0 | 0 | -0.450467 | true | [
"metallic"
] | null |
mp-2002 | [
"Cu",
"Sb"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
... | {
"a": 6.2259039878845215,
"b": 6.2259039878845215,
"c": 6.2259039878845215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cu3Sb | hard_negative | false | null | 0 | 0.163046 | 0.163046 | true | [
"metallic"
] | null |
mp-2011 | [
"P",
"U"
] | [
92,
92,
92,
92,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.7114033699035645,
"b": 5.7114033699035645,
"c": 5.7114033699035645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | UP | hard_negative | false | null | 0 | 0 | -1.256325 | true | [
"metallic"
] | null |
mp-2014 | [
"P",
"Dy"
] | [
66,
66,
66,
66,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 5.664151191711426,
"b": 5.664151191711426,
"c": 5.664151191711426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DyP | hard_negative | false | null | 0 | 0 | -1.856366 | true | [
"metallic"
] | null |
mp-20158 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
... | {
"a": 5.403984069824219,
"b": 5.403984069824219,
"c": 5.403984069824219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PbO2 | hard_negative | false | null | 0 | 0.106633 | -1.193014 | true | [
"oxide",
"metallic"
] | null |
mp-2017 | [
"As",
"Lu"
] | [
71,
71,
71,
71,
33,
33,
33,
33
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.676381587982178,
"b": 5.676381587982178,
"c": 5.676381587982178,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LuAs | hard_negative | false | null | 0 | 0 | -1.736683 | true | [
"metallic"
] | null |
mp-2018 | [
"Al",
"Fe"
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
... | {
"a": 5.774284362792969,
"b": 5.774284362792969,
"c": 5.774284362792969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AlFe3 | hard_negative | false | null | 0 | 0.035354 | -0.163539 | true | [
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.