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-1011031 | [
"Pr",
"Bi"
] | [
59,
83
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.010418891906738,
"b": 4.010418891906738,
"c": 4.010418891906738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrBi | hard_negative | false | null | 0 | 0.245405 | -0.936769 | true | [
"metallic"
] | null |
mp-1013524 | [
"N",
"Ca"
] | [
20,
20,
20,
7,
7
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.601140022277832,
"b": 4.601140022277832,
"c": 4.601140022277832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3N2 | hard_negative | false | null | 0 | 0.51117 | -0.44855 | true | [
"metallic"
] | null |
mp-1013528 | [
"N",
"Ba"
] | [
56,
56,
56,
7,
7
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.3690619468688965,
"b": 5.3690619468688965,
"c": 5.3690619468688965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3N2 | hard_negative | false | null | 0 | 0.683104 | 0.112868 | true | [
"metallic"
] | null |
mp-1013529 | [
"N",
"Sr"
] | [
38,
38,
38,
7,
7
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.979001045227051,
"b": 4.979001045227051,
"c": 4.979001045227051,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sr3N2 | hard_negative | false | null | 0 | 0.55823 | -0.112481 | true | [
"metallic"
] | null |
mp-1013546 | [
"Ca",
"Sb"
] | [
20,
20,
20,
51,
51
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.774198055267334,
"b": 5.774198055267334,
"c": 5.774198055267334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3Sb2 | hard_negative | false | null | 0.0854 | 0.421172 | -0.672363 | false | null | null |
mp-1013547 | [
"P",
"Ca"
] | [
20,
20,
20,
15,
15
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.309999942779541,
"b": 5.309999942779541,
"c": 5.309999942779541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3P2 | general_inorganic | false | null | 0.3549 | 0.146035 | -1.117384 | false | null | null |
mp-1013551 | [
"P",
"Ba"
] | [
56,
56,
56,
15,
15
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.049290180206299,
"b": 6.049290180206299,
"c": 6.049290180206299,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3P2 | hard_negative | false | null | 0.0689 | 0.442093 | -0.539046 | false | null | null |
mp-1013552 | [
"P",
"Sr"
] | [
38,
38,
38,
15,
15
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.670000076293945,
"b": 5.670000076293945,
"c": 5.670000076293945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sr3P2 | hard_negative | false | null | 0.0581 | 0.402935 | -0.814036 | false | null | null |
mp-1013559 | [
"As",
"Sr"
] | [
38,
38,
38,
33,
33
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.809999942779541,
"b": 5.809999942779541,
"c": 5.809999942779541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sr3As2 | hard_negative | false | null | 0 | 0.370629 | -0.915373 | true | [
"metallic"
] | null |
mp-1013560 | [
"As",
"Ba"
] | [
56,
56,
56,
33,
33
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.184246063232422,
"b": 6.184246063232422,
"c": 6.184246063232422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3As2 | hard_negative | false | null | 0 | 0.414194 | -0.64828 | true | [
"metallic"
] | null |
mp-1013582 | [
"Sb",
"Ba"
] | [
56,
56,
56,
51,
51
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.50750207901001,
"b": 6.50750207901001,
"c": 6.50750207901001,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Sb2 | hard_negative | false | null | 0 | 0.416322 | -0.677399 | true | [
"metallic"
] | null |
mp-1013583 | [
"Sr",
"Sb"
] | [
38,
38,
38,
51,
51
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.130000114440918,
"b": 6.130000114440918,
"c": 6.130000114440918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sr3Sb2 | hard_negative | false | null | 0 | 0.377742 | -0.68911 | true | [
"metallic"
] | null |
mp-1013587 | [
"Sr",
"Bi"
] | [
38,
38,
38,
83,
83
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.2449212074279785,
"b": 6.2449212074279785,
"c": 6.2449212074279785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sr3Bi2 | hard_negative | false | null | 0 | 0.370637 | -0.676366 | true | [
"metallic"
] | null |
mp-1013735 | [
"Ca",
"Bi"
] | [
20,
20,
20,
83,
83
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.889999866485596,
"b": 5.889999866485596,
"c": 5.889999866485596,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3Bi2 | hard_negative | false | null | 0 | 0.363354 | -0.645115 | true | [
"metallic"
] | null |
mp-1013736 | [
"Ba",
"Bi"
] | [
56,
56,
56,
83,
83
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.612235069274902,
"b": 6.612235069274902,
"c": 6.612235069274902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Bi2 | hard_negative | false | null | 0 | 0.385686 | -0.517408 | true | [
"metallic"
] | null |
mp-1014214 | [
"C",
"N"
] | [
6,
6,
6,
7
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0
]
] | {
"a": 3.3182880878448486,
"b": 3.3182880878448486,
"c": 3.3182880878448486,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | C3N | hard_negative | false | null | 0 | 4.366899 | 4.366899 | true | [
"metallic"
] | null |
mp-1014219 | [
"Zn",
"Hf"
] | [
72,
30
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2751047611236572,
"b": 3.2751047611236572,
"c": 3.2751047611236572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfZn | hard_negative | false | null | 0 | 0.00822 | -0.232182 | true | [
"metallic"
] | null |
mp-1014230 | [
"Ti",
"Zn"
] | [
22,
30
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1237475872039795,
"b": 3.1237475872039795,
"c": 3.1237475872039795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiZn | hard_negative | false | null | 0 | 0 | -0.192931 | true | [
"metallic"
] | null |
mp-1014460 | [
"N",
"Cr"
] | [
24,
24,
24,
7,
7,
7,
7
] | 7 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9634459018707275,
"b": 3.9634459018707275,
"c": 3.9634459018707275,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cr3N4 | hard_negative | false | null | 0 | 0.277954 | -0.364206 | true | [
"metallic"
] | null |
mp-10148 | [
"In",
"Sb"
] | [
49,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.807651996612549,
"b": 3.807651996612549,
"c": 3.807651996612549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InSb | hard_negative | false | null | 0 | 0.225951 | -0.012071 | true | [
"metallic"
] | null |
mp-1016227 | [
"Mg",
"La"
] | [
57,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.826313018798828,
"b": 4.826313018798828,
"c": 4.826313018798828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaMg3 | hard_negative | false | null | 0 | 0.087442 | -0.022432 | true | [
"metallic"
] | null |
mp-1017519 | [
"C",
"Ir"
] | [
77,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.730070114135742,
"b": 2.730070114135742,
"c": 2.730070114135742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | IrC | hard_negative | false | null | 0 | 1.66697 | 1.66697 | true | [
"metallic"
] | null |
mp-1017529 | [
"V",
"Co"
] | [
23,
27,
27,
27
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.4775328636169434,
"b": 3.4775328636169434,
"c": 3.4775328636169434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VCo3 | hard_negative | false | null | 0 | 0.087322 | 0.0128 | true | [
"metallic"
] | null |
mp-1017542 | [
"Zr",
"Os"
] | [
40,
76,
76,
76
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.996587038040161,
"b": 3.996587038040161,
"c": 3.996587038040161,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrOs3 | hard_negative | false | null | 0 | 0.284572 | -0.055214 | true | [
"metallic"
] | null |
mp-1017543 | [
"Zr",
"Pd"
] | [
40,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.0001912117004395,
"b": 4.0001912117004395,
"c": 4.0001912117004395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrPd3 | hard_negative | false | null | 0 | 0.025105 | -0.826397 | true | [
"metallic"
] | null |
mp-1017544 | [
"Zr",
"Ru"
] | [
40,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.9756970405578613,
"b": 3.9756970405578613,
"c": 3.9756970405578613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrRu3 | hard_negative | false | null | 0 | 0.178167 | -0.191268 | true | [
"metallic"
] | null |
mp-1018021 | [
"Co",
"Nb"
] | [
41,
27,
27,
27
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.6144778728485107,
"b": 3.6144778728485107,
"c": 3.6144778728485107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbCo3 | hard_negative | false | null | 0 | 0.017165 | -0.12334 | true | [
"metallic"
] | null |
mp-1018029 | [
"Cu",
"Pd"
] | [
29,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.980417251586914,
"b": 2.980417251586914,
"c": 2.980417251586914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CuPd | hard_negative | false | null | 0 | 0 | -0.123352 | true | [
"metallic"
] | null |
mp-1018042 | [
"Bi",
"U"
] | [
92,
83
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8298609256744385,
"b": 3.8298609256744385,
"c": 3.8298609256744385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | UBi | hard_negative | false | null | 0 | 0.111684 | -0.062625 | true | [
"metallic"
] | null |
mp-1018054 | [
"Hf",
"Pt"
] | [
72,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.002449989318848,
"b": 4.002449989318848,
"c": 4.002449989318848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfPt3 | hard_negative | false | null | 0 | 0.00767 | -1.176484 | true | [
"metallic"
] | null |
mp-1018061 | [
"H",
"Fe"
] | [
26,
1,
1,
1
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 2.611557960510254,
"b": 2.611557960510254,
"c": 2.611557960510254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FeH3 | hard_negative | false | null | 0 | 0.182623 | 0.148996 | true | [
"metallic"
] | null |
mp-1018081 | [
"Cr",
"Fe"
] | [
24,
26,
26,
26
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.5640299320220947,
"b": 3.5640299320220947,
"c": 3.5640299320220947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CrFe3 | hard_negative | false | null | 0 | 0.050003 | 0.050003 | true | [
"metallic"
] | null |
mp-1018101 | [
"Al",
"Co"
] | [
13,
27,
27,
27
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.5749480724334717,
"b": 3.5749480724334717,
"c": 3.5749480724334717,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlCo3 | hard_negative | false | null | 0 | 0.122802 | -0.155426 | true | [
"metallic"
] | null |
mp-1018734 | [
"N",
"Ir"
] | [
77,
77,
77,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | {
"a": 4.104122161865234,
"b": 4.104122161865234,
"c": 4.104122161865234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | IrN | hard_negative | false | null | 0 | 0.719129 | 0.719129 | true | [
"metallic"
] | null |
mp-1018849 | [
"N",
"Os"
] | [
76,
76,
76,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | {
"a": 4.06484317779541,
"b": 4.06484317779541,
"c": 4.06484317779541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | OsN | hard_negative | false | null | 0 | 0.472835 | 0.472835 | true | [
"metallic"
] | null |
mp-1019052 | [
"N",
"Re"
] | [
75,
75,
75,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | {
"a": 4.05462121963501,
"b": 4.05462121963501,
"c": 4.05462121963501,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ReN | hard_negative | false | null | 0 | 0.050731 | -0.008584 | true | [
"metallic"
] | null |
mp-1019319 | [
"N",
"Tc"
] | [
43,
43,
43,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | {
"a": 4.017760276794434,
"b": 4.017760276794434,
"c": 4.017760276794434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TcN | hard_negative | false | null | 0 | 0.028998 | -0.145722 | true | [
"metallic"
] | null |
mp-1020 | [
"Rh",
"Ta"
] | [
73,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.869783401489258,
"b": 3.869783401489258,
"c": 3.869783401489258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaRh3 | hard_negative | false | null | 0 | 0 | -0.638782 | true | [
"metallic"
] | null |
mp-1021489 | [
"O",
"Ir"
] | [
77,
8,
8,
8
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | {
"a": 3.7909231185913086,
"b": 3.7909231185913086,
"c": 3.7909231185913086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | IrO3 | hard_negative | false | null | 0 | 0.114258 | -0.86794 | true | [
"oxide",
"metallic"
] | null |
mp-1021666 | [
"Al",
"Si"
] | [
13,
14
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.151887893676758,
"b": 3.151887893676758,
"c": 3.151887893676758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlSi | hard_negative | false | null | 0 | 0.303208 | 0.303208 | true | [
"metallic"
] | null |
mp-1021668 | [
"In",
"Sb"
] | [
49,
49,
49,
51
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.8369622230529785,
"b": 4.8369622230529785,
"c": 4.8369622230529785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | In3Sb | hard_negative | false | null | 0 | 0.094997 | -0.024014 | true | [
"metallic"
] | null |
mp-1022721 | [
"Al",
"Cu"
] | [
13,
29
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.997509002685547,
"b": 2.997509002685547,
"c": 2.997509002685547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlCu | hard_negative | false | null | 0 | 0.074061 | -0.168423 | true | [
"metallic"
] | null |
mp-1025156 | [
"B",
"Np"
] | [
93,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.19851994514465332,
0.5,
0.5
],
[
0.8014800548553467,
0.5,
0.5
],
[
0.5,
0.19851994514465332,
0.5
],
[
0.5,
0.8014800548553467,
0.5
],
[
0.5,
0.5,
0.19851994514465332
],
[
0.5,
0.5,
0.80148005... | {
"a": 4.101552963256836,
"b": 4.101552963256836,
"c": 4.101552963256836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpB6 | hard_negative | false | null | 0 | 0.010548 | -0.419818 | true | [
"metallic"
] | null |
mp-1025192 | [
"C",
"Ta"
] | [
73,
73,
73,
73,
6,
6,
6
] | 7 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.445281028747559,
"b": 4.445281028747559,
"c": 4.445281028747559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ta4C3 | hard_negative | false | null | 0 | 0.133713 | -0.534145 | true | [
"metallic"
] | null |
mp-1027 | [
"Rh",
"Hf"
] | [
72,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9142167568206787,
"b": 3.9142167568206787,
"c": 3.9142167568206787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfRh3 | hard_negative | false | null | 0 | 0 | -0.804376 | true | [
"metallic"
] | null |
mp-1031 | [
"Cd",
"Gd"
] | [
64,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.759586811065674,
"b": 3.759586811065674,
"c": 3.759586811065674,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdCd | hard_negative | false | null | 0 | 0 | -0.35677 | true | [
"metallic"
] | null |
mp-1033 | [
"Be",
"Ni"
] | [
4,
28
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.5869996547698975,
"b": 2.5869996547698975,
"c": 2.5869996547698975,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BeNi | hard_negative | false | null | 0 | 0 | -0.468281 | true | [
"metallic"
] | null |
mp-1038814 | [
"Mg",
"Cd"
] | [
12,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4730961322784424,
"b": 3.4730961322784424,
"c": 3.4730961322784424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgCd | hard_negative | false | null | 0 | 0.030769 | -0.063863 | true | [
"metallic"
] | null |
mp-1038837 | [
"Mg",
"Ce"
] | [
58,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.779432773590088,
"b": 4.779432773590088,
"c": 4.779432773590088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeMg3 | hard_negative | false | null | 0 | 0.090709 | 0.03612 | true | [
"metallic"
] | null |
mp-1038879 | [
"Ca",
"Zn"
] | [
20,
20,
20,
30
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.079505920410156,
"b": 5.079505920410156,
"c": 5.079505920410156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3Zn | hard_negative | false | null | 0 | 0.129522 | -0.004379 | true | [
"metallic"
] | null |
mp-1038934 | [
"Mg",
"Al"
] | [
12,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3798179626464844,
"b": 3.3798179626464844,
"c": 3.3798179626464844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgAl | hard_negative | false | null | 0 | 0.090223 | 0.080018 | true | [
"metallic"
] | null |
mp-1039073 | [
"Mg",
"Bi"
] | [
12,
12,
12,
83
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.582952976226807,
"b": 4.582952976226807,
"c": 4.582952976226807,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mg3Bi | hard_negative | false | null | 0 | 0.030943 | -0.080723 | true | [
"metallic"
] | null |
mp-1039106 | [
"Sn",
"Bi"
] | [
50,
83
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.921633005142212,
"b": 3.921633005142212,
"c": 3.921633005142212,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SnBi | hard_negative | false | null | 0 | 0.117565 | 0.117565 | true | [
"metallic"
] | null |
mp-1039147 | [
"Ca",
"Zn"
] | [
20,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.648683786392212,
"b": 3.648683786392212,
"c": 3.648683786392212,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaZn | hard_negative | false | null | 0 | 0.026159 | -0.221335 | true | [
"metallic"
] | null |
mp-1039148 | [
"Mg",
"Ca"
] | [
20,
12
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9675729274749756,
"b": 3.9675729274749756,
"c": 3.9675729274749756,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaMg | hard_negative | false | null | 0 | 0.015577 | -0.072547 | true | [
"metallic"
] | null |
mp-1039154 | [
"Mg",
"Bi"
] | [
12,
83
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7718029022216797,
"b": 3.7718029022216797,
"c": 3.7718029022216797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgBi | hard_negative | false | null | 0 | 0.104569 | -0.044319 | true | [
"metallic"
] | null |
mp-1044 | [
"Ir",
"U"
] | [
92,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.034186840057373,
"b": 4.034186840057373,
"c": 4.034186840057373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | UIr3 | hard_negative | false | null | 0 | 0 | -0.660582 | true | [
"metallic"
] | null |
mp-1053 | [
"Zn",
"Nd"
] | [
60,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6707656383514404,
"b": 3.6707656383514404,
"c": 3.6707656383514404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdZn | hard_negative | false | null | 0 | 0 | -0.314735 | true | [
"metallic"
] | null |
mp-1056900 | [
"N",
"I"
] | [
53,
7
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1933460235595703,
"b": 3.1933460235595703,
"c": 3.1933460235595703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | IN | hard_negative | false | null | 0 | 2.573937 | 2.409994 | true | [
"halide",
"metallic"
] | null |
mp-1057125 | [
"S",
"K"
] | [
19,
16
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.837512969970703,
"b": 3.837512969970703,
"c": 3.837512969970703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KS | hard_negative | false | null | 0 | 0.469875 | -0.629606 | true | [
"sulfide",
"metallic"
] | null |
mp-1057486 | [
"S",
"Cs"
] | [
55,
16
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.230483055114746,
"b": 4.230483055114746,
"c": 4.230483055114746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CsS | hard_negative | false | null | 0 | 0.533047 | -0.574861 | true | [
"sulfide",
"metallic"
] | null |
mp-1057750 | [
"S",
"Rb"
] | [
37,
16
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.012578964233398,
"b": 4.012578964233398,
"c": 4.012578964233398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbS | hard_negative | false | null | 0 | 0.49365 | -0.665815 | true | [
"sulfide",
"metallic"
] | null |
mp-1058151 | [
"N",
"Cl"
] | [
7,
17
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9054110050201416,
"b": 2.9054110050201416,
"c": 2.9054110050201416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NCl | hard_negative | false | null | 0 | 2.71693 | 2.71693 | true | [
"halide",
"metallic"
] | null |
mp-1058159 | [
"Na",
"S"
] | [
11,
16
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.400516986846924,
"b": 3.400516986846924,
"c": 3.400516986846924,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NaS | hard_negative | false | null | 0 | 0.375256 | -0.629015 | true | [
"sulfide",
"metallic"
] | null |
mp-1058331 | [
"Se",
"Cs"
] | [
55,
34
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.35817289352417,
"b": 4.35817289352417,
"c": 4.35817289352417,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CsSe | hard_negative | false | null | 0 | 0.35988 | -0.729526 | true | [
"metallic"
] | null |
mp-1058798 | [
"Li",
"Be"
] | [
3,
4
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.811152935028076,
"b": 2.811152935028076,
"c": 2.811152935028076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiBe | hard_negative | true | 1 | 0 | 0.365983 | 0.365983 | true | [
"li",
"metallic"
] | null |
mp-1059 | [
"Cd",
"Nd"
] | [
60,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.844607353210449,
"b": 3.844607353210449,
"c": 3.844607353210449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdCd | hard_negative | false | null | 0 | 0 | -0.299887 | true | [
"metallic"
] | null |
mp-1059160 | [
"N",
"Br"
] | [
35,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.047445058822632,
"b": 3.047445058822632,
"c": 3.047445058822632,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BrN | hard_negative | false | null | 0 | 2.687783 | 2.687783 | true | [
"halide",
"metallic"
] | null |
mp-1059242 | [
"O",
"Cl"
] | [
17,
8
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1852169036865234,
"b": 3.1852169036865234,
"c": 3.1852169036865234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ClO | hard_negative | false | null | 0 | 1.553273 | 1.28862 | true | [
"oxide",
"halide",
"metallic"
] | null |
mp-10596 | [
"Fe",
"Ir"
] | [
26,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.817962646484375,
"b": 3.817962646484375,
"c": 3.817962646484375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FeIr3 | hard_negative | false | null | 0 | 0.030032 | -0.043052 | true | [
"metallic"
] | null |
mp-1059707 | [
"Ca",
"Ni"
] | [
20,
28
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4263811111450195,
"b": 3.4263811111450195,
"c": 3.4263811111450195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaNi | hard_negative | false | null | 0 | 0.16565 | 0.023789 | true | [
"metallic"
] | null |
mp-1059879 | [
"N",
"Cs"
] | [
55,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.864403009414673,
"b": 3.864403009414673,
"c": 3.864403009414673,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CsN | hard_negative | false | null | 0 | 1.353644 | 1.209074 | true | [
"metallic"
] | null |
mp-1060962 | [
"C",
"Tl"
] | [
81,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.234576940536499,
"b": 3.234576940536499,
"c": 3.234576940536499,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlC | hard_negative | false | null | 0 | 2.552591 | 2.552591 | true | [
"metallic"
] | null |
mp-1060967 | [
"Br",
"Ag"
] | [
47,
35
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.604067087173462,
"b": 3.604067087173462,
"c": 3.604067087173462,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AgBr | general_inorganic | false | null | 0.1214 | 0.252145 | -0.407476 | false | [
"halide"
] | null |
mp-1061123 | [
"Al",
"Ti"
] | [
22,
13
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1790640354156494,
"b": 3.1790640354156494,
"c": 3.1790640354156494,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiAl | hard_negative | false | null | 0 | 0.140896 | -0.306061 | true | [
"metallic"
] | null |
mp-1061395 | [
"O",
"Na"
] | [
11,
8
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.8865299224853516,
"b": 2.8865299224853516,
"c": 2.8865299224853516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Na2O2 | hard_negative | false | null | 0 | 0.241882 | -1.056214 | true | [
"oxide",
"metallic"
] | null |
mp-1062 | [
"Mg",
"Ce"
] | [
58,
12
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.838721990585327,
"b": 3.838721990585327,
"c": 3.838721990585327,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeMg | hard_negative | false | null | 0 | 0.10584 | 0.069448 | true | [
"metallic"
] | null |
mp-10627 | [
"S",
"Sr"
] | [
38,
16
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6684319972991943,
"b": 3.6684319972991943,
"c": 3.6684319972991943,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrS | general_inorganic | false | null | 1.7896 | 0.29963 | -2.12536 | false | [
"sulfide"
] | null |
mp-10632 | [
"S",
"Tl"
] | [
81,
16
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.595634937286377,
"b": 3.595634937286377,
"c": 3.595634937286377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlS | hard_negative | false | null | 0 | 0.308629 | -0.193586 | true | [
"sulfide",
"metallic"
] | null |
mp-1063661 | [
"Mg",
"Ni"
] | [
12,
28,
28,
28
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.6426820755004883,
"b": 3.6426820755004883,
"c": 3.6426820755004883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgNi3 | hard_negative | false | null | 0 | 0.09359 | -0.064272 | true | [
"metallic"
] | null |
mp-10637 | [
"Sb",
"Th"
] | [
90,
51
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8614070415496826,
"b": 3.8614070415496826,
"c": 3.8614070415496826,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThSb | hard_negative | false | null | 0 | 0.088407 | -0.994586 | true | [
"metallic"
] | null |
mp-1064000 | [
"Cs",
"Pt"
] | [
55,
55,
55,
78
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.777653217315674,
"b": 5.777653217315674,
"c": 5.777653217315674,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cs3Pt | hard_negative | false | null | 0 | 0.236622 | 0.18886 | true | [
"metallic"
] | null |
mp-1064161 | [
"N",
"Na"
] | [
11,
7,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.2996530532836914,
"b": 3.2996530532836914,
"c": 3.2996530532836914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NaN3 | hard_negative | false | null | 0 | 2.85058 | 2.683617 | true | [
"metallic"
] | null |
mp-1064282 | [
"C",
"In"
] | [
49,
6,
6,
6
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.5351409912109375,
"b": 3.5351409912109375,
"c": 3.5351409912109375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InC3 | hard_negative | false | null | 0 | 3.387888 | 3.387888 | true | [
"metallic"
] | null |
mp-1064459 | [
"P",
"Br"
] | [
15,
35
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4374101161956787,
"b": 3.4374101161956787,
"c": 3.4374101161956787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PBr | hard_negative | false | null | 0 | 1.333026 | 0.808026 | true | [
"halide",
"metallic"
] | null |
mp-1064508 | [
"K",
"Pd"
] | [
19,
19,
19,
46
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.445013046264648,
"b": 5.445013046264648,
"c": 5.445013046264648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Pd | hard_negative | false | null | 0 | 0.202714 | 0.202714 | true | [
"metallic"
] | null |
mp-10646 | [
"Se",
"Th"
] | [
90,
34
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.657839059829712,
"b": 3.657839059829712,
"c": 3.657839059829712,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThSe | hard_negative | false | null | 0 | 0.178234 | -1.543912 | true | [
"metallic"
] | null |
mp-10647 | [
"Se",
"Tl"
] | [
81,
34
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7526540756225586,
"b": 3.7526540756225586,
"c": 3.7526540756225586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlSe | hard_negative | false | null | 0 | 0.196235 | -0.176918 | true | [
"metallic"
] | null |
mp-1064843 | [
"Eu",
"Tl"
] | [
63,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.865926265716553,
"b": 4.865926265716553,
"c": 4.865926265716553,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuTl3 | hard_negative | false | null | 0 | 0 | -0.340113 | true | [
"metallic"
] | null |
mp-1064861 | [
"C",
"Ga"
] | [
31,
6,
6,
6
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.3189480304718018,
"b": 3.3189480304718018,
"c": 3.3189480304718018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaC3 | hard_negative | false | null | 0 | 3.223606 | 3.223606 | true | [
"metallic"
] | null |
mp-10652 | [
"Te",
"Sm"
] | [
62,
52
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8451778888702393,
"b": 3.8451778888702393,
"c": 3.8451778888702393,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmTe | hard_negative | false | null | 0 | 0.106175 | -1.508201 | true | [
"metallic"
] | null |
mp-10653 | [
"Sr",
"Te"
] | [
38,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.087915897369385,
"b": 4.087915897369385,
"c": 4.087915897369385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrTe | general_inorganic | false | null | 0.4699 | 0.241548 | -1.776144 | false | null | null |
mp-1065428 | [
"Rb",
"Re"
] | [
37,
37,
37,
75
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 6.060894012451172,
"b": 6.060894012451172,
"c": 6.060894012451172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Rb3Re | hard_negative | false | null | 0 | 1.576392 | 1.576392 | true | [
"metallic"
] | null |
mp-1065540 | [
"C",
"Al"
] | [
13,
6,
6,
6
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.2079288959503174,
"b": 3.2079288959503174,
"c": 3.2079288959503174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlC3 | hard_negative | false | null | 0 | 2.749346 | 2.645108 | true | [
"metallic"
] | null |
mp-1065741 | [
"Fe",
"Nb"
] | [
41,
26,
26,
26
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.7267720699310303,
"b": 3.7267720699310303,
"c": 3.7267720699310303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbFe3 | hard_negative | false | null | 0 | 0.135118 | 0.034023 | true | [
"metallic"
] | null |
mp-1065783 | [
"Rh",
"La"
] | [
57,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.150607109069824,
"b": 4.150607109069824,
"c": 4.150607109069824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaRh3 | hard_negative | false | null | 0 | 0.176882 | -0.348961 | true | [
"metallic"
] | null |
mp-1066774 | [
"Rb",
"Os"
] | [
37,
37,
37,
76
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.695713996887207,
"b": 5.695713996887207,
"c": 5.695713996887207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Rb3Os | hard_negative | false | null | 0 | 1.446068 | 1.446068 | true | [
"metallic"
] | null |
mp-1067129 | [
"C",
"V"
] | [
23,
6,
6,
6
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.1402950286865234,
"b": 3.1402950286865234,
"c": 3.1402950286865234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VC3 | hard_negative | false | null | 0 | 2.503392 | 2.212193 | true | [
"metallic"
] | null |
mp-1067281 | [
"Rb",
"Pt"
] | [
37,
37,
37,
78
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.4987897872924805,
"b": 5.4987897872924805,
"c": 5.4987897872924805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Rb3Pt | hard_negative | false | null | 0 | 0.239062 | 0.239062 | true | [
"metallic"
] | null |
mp-1067833 | [
"Sn",
"I"
] | [
50,
53,
53,
53
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.015188217163086,
"b": 6.015188217163086,
"c": 6.015188217163086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SnI3 | hard_negative | false | null | 0 | 0.164457 | -0.538169 | true | [
"halide",
"metallic"
] | null |
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