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-568319 | [
"B",
"Dy"
] | [
66,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.19872933626174927,
0.5,
0.5
],
[
0.5,
0.8012706637382507,
0.5
],
[
0.5,
0.19872933626174927,
0.5
],
[
0.8012706637382507,
0.5,
0.5
],
[
0.5,
0.5,
0.19872933626174927
],
[
0.5,
0.5,
0.80127066... | {
"a": 4.083678245544434,
"b": 4.083678245544434,
"c": 4.083678245544434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyB6 | hard_negative | false | null | 0 | 0.020764 | -0.460507 | true | [
"metallic"
] | null |
mp-568705 | [
"Yb",
"Ir"
] | [
70,
77
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.3435556888580322,
"b": 3.3435556888580322,
"c": 3.3435556888580322,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbIr | hard_negative | false | null | 0 | 0 | -1.137922 | true | [
"metallic"
] | null |
mp-568711 | [
"V",
"Pd"
] | [
23,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8870773315429688,
"b": 3.8870773315429688,
"c": 3.8870773315429688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VPd3 | hard_negative | false | null | 0 | 0 | -0.266354 | true | [
"metallic"
] | null |
mp-569120 | [
"Nd",
"Pt"
] | [
60,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.178573131561279,
"b": 4.178573131561279,
"c": 4.178573131561279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdPt3 | hard_negative | false | null | 0 | 0.017379 | -0.848345 | true | [
"metallic"
] | null |
mp-569125 | [
"Mg",
"In"
] | [
12,
12,
12,
49
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.4572319984436035,
"b": 4.4572319984436035,
"c": 4.4572319984436035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mg3In | hard_negative | false | null | 0 | 0.016354 | -0.057869 | true | [
"metallic"
] | null |
mp-569352 | [
"Nd",
"Tl"
] | [
60,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.7951436042785645,
"b": 4.7951436042785645,
"c": 4.7951436042785645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdTl3 | hard_negative | false | null | 0 | 0 | -0.312729 | true | [
"metallic"
] | null |
mp-569382 | [
"Ga",
"Nd"
] | [
60,
60,
60,
31
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.843111515045166,
"b": 4.843111515045166,
"c": 4.843111515045166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nd3Ga | hard_negative | false | null | 0 | 0.065915 | -0.29354 | true | [
"metallic"
] | null |
mp-569593 | [
"Mg",
"Pm"
] | [
61,
12
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.869312286376953,
"b": 3.869312286376953,
"c": 3.869312286376953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmMg | hard_negative | false | null | 0 | 0 | -0.090075 | true | [
"metallic"
] | null |
mp-569775 | [
"Al",
"Zr"
] | [
40,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.0819597244262695,
"b": 4.0819597244262695,
"c": 4.0819597244262695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrAl3 | hard_negative | false | null | 0 | 0.021179 | -0.50965 | true | [
"metallic"
] | null |
mp-569785 | [
"Pd",
"Tl"
] | [
81,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.053615093231201,
"b": 4.053615093231201,
"c": 4.053615093231201,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlPd3 | hard_negative | false | null | 0 | 0.03574 | -0.201351 | true | [
"metallic"
] | null |
mp-570018 | [
"Ce",
"Pb"
] | [
58,
58,
58,
82
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.934165000915527,
"b": 4.934165000915527,
"c": 4.934165000915527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ce3Pb | hard_negative | false | null | 0 | 0 | -0.27602 | true | [
"metallic"
] | null |
mp-570164 | [
"Yb",
"Tl"
] | [
70,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.690505027770996,
"b": 4.690505027770996,
"c": 4.690505027770996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbTl3 | hard_negative | false | null | 0 | 0 | -0.217669 | true | [
"metallic"
] | null |
mp-570276 | [
"Zn",
"Zr"
] | [
40,
30
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3232991695404053,
"b": 3.3232991695404053,
"c": 3.3232991695404053,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrZn | hard_negative | false | null | 0 | 0 | -0.326054 | true | [
"metallic"
] | null |
mp-570291 | [
"Ga",
"Dy"
] | [
66,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.240204334259033,
"b": 4.240204334259033,
"c": 4.240204334259033,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyGa3 | hard_negative | false | null | 0 | 0.040958 | -0.55074 | true | [
"metallic"
] | null |
mp-570409 | [
"Al",
"Pr"
] | [
59,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.380321025848389,
"b": 4.380321025848389,
"c": 4.380321025848389,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrAl3 | hard_negative | false | null | 0 | 0.088498 | -0.395602 | true | [
"metallic"
] | null |
mp-570428 | [
"Sc",
"In"
] | [
21,
21,
21,
49
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.53040885925293,
"b": 4.53040885925293,
"c": 4.53040885925293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sc3In | hard_negative | false | null | 0 | 0.017998 | -0.359051 | true | [
"metallic"
] | null |
mp-570637 | [
"Si",
"U"
] | [
92,
92,
92,
14
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.2401580810546875,
"b": 4.2401580810546875,
"c": 4.2401580810546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | U3Si | hard_negative | false | null | 0 | 0.032221 | -0.238133 | true | [
"metallic"
] | null |
mp-570691 | [
"Ti",
"Sn"
] | [
22,
22,
22,
50
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.156929016113281,
"b": 4.156929016113281,
"c": 4.156929016113281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ti3Sn | hard_negative | false | null | 0 | 0.033543 | -0.285511 | true | [
"metallic"
] | null |
mp-570698 | [
"V",
"Au"
] | [
23,
23,
23,
79
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8784289360046387,
"b": 3.8784289360046387,
"c": 3.8784289360046387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | V3Au | hard_negative | false | null | 0 | 0.100797 | 0.01239 | true | [
"metallic"
] | null |
mp-570860 | [
"Sn",
"Dy"
] | [
66,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.689492225646973,
"b": 4.689492225646973,
"c": 4.689492225646973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DySn3 | hard_negative | false | null | 0 | 0.032767 | -0.421738 | true | [
"metallic"
] | null |
mp-570891 | [
"K",
"Br"
] | [
19,
35
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.043498992919922,
"b": 4.043498992919922,
"c": 4.043498992919922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KBr | general_inorganic | false | null | 3.8761 | 0.073063 | -1.945129 | false | [
"halide"
] | null |
mp-571 | [
"Ti",
"Ni"
] | [
22,
28
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.9880661964416504,
"b": 2.9880661964416504,
"c": 2.9880661964416504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiNi | hard_negative | false | null | 0 | 0.048494 | -0.347361 | true | [
"metallic"
] | null |
mp-571075 | [
"Sn",
"Np"
] | [
93,
93,
93,
50
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.592665195465088,
"b": 4.592665195465088,
"c": 4.592665195465088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Np3Sn | hard_negative | false | null | 0 | 0.274283 | 0.167536 | true | [
"metallic"
] | null |
mp-571188 | [
"Sn",
"Pr"
] | [
59,
59,
59,
50
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.982850551605225,
"b": 4.982850551605225,
"c": 4.982850551605225,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pr3Sn | hard_negative | false | null | 0 | 0.019894 | -0.427786 | true | [
"metallic"
] | null |
mp-571233 | [
"Te",
"Tm"
] | [
69,
52
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.747152090072632,
"b": 3.747152090072632,
"c": 3.747152090072632,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmTe | hard_negative | false | null | 0 | 0.14306 | -1.264454 | true | [
"metallic"
] | null |
mp-571322 | [
"Ge",
"Nb"
] | [
41,
41,
41,
32
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.1152849197387695,
"b": 4.1152849197387695,
"c": 4.1152849197387695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nb3Ge | hard_negative | false | null | 0 | 0.134548 | -0.185438 | true | [
"metallic"
] | null |
mp-571352 | [
"B",
"Tm"
] | [
69,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.198512002825737,
0.5,
0.5
],
[
0.5,
0.8014879822731018,
0.5
],
[
0.5,
0.198512002825737,
0.5
],
[
0.8014879822731018,
0.5,
0.5
],
[
0.5,
0.5,
0.198512002825737
],
[
0.5,
0.5,
0.80148798227310... | {
"a": 4.080770015716553,
"b": 4.080770015716553,
"c": 4.080770015716553,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmB6 | hard_negative | false | null | 0 | 0.079317 | -0.391517 | true | [
"metallic"
] | null |
mp-571405 | [
"Nd",
"Tl"
] | [
60,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8865954875946045,
"b": 3.8865954875946045,
"c": 3.8865954875946045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdTl | hard_negative | false | null | 0 | 0 | -0.387321 | true | [
"metallic"
] | null |
mp-571484 | [
"Ca",
"Hg"
] | [
20,
20,
20,
80
] | 4 | 2 | [
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.100184917449951,
"b": 5.100184917449951,
"c": 5.100184917449951,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3Hg | hard_negative | false | null | 0 | 0.103422 | -0.229002 | true | [
"metallic"
] | null |
mp-571491 | [
"B",
"Ho"
] | [
67,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.19861479103565216,
0.5,
0.5
],
[
0.5,
0.801385223865509,
0.5
],
[
0.5,
0.19861479103565216,
0.5
],
[
0.801385223865509,
0.5,
0.5
],
[
0.5,
0.5,
0.19861479103565216
],
[
0.5,
0.5,
0.8013852238... | {
"a": 4.07924747467041,
"b": 4.07924747467041,
"c": 4.07924747467041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoB6 | hard_negative | false | null | 0 | 0.037383 | -0.439572 | true | [
"metallic"
] | null |
mp-572 | [
"Cd",
"Sm"
] | [
62,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7992873191833496,
"b": 3.7992873191833496,
"c": 3.7992873191833496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmCd | hard_negative | false | null | 0 | 0 | -0.300895 | true | [
"metallic"
] | null |
mp-580236 | [
"Cd",
"Eu"
] | [
63,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.9168543815612793,
"b": 3.9168543815612793,
"c": 3.9168543815612793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuCd | hard_negative | false | null | 0 | 0 | -0.378803 | true | [
"metallic"
] | null |
mp-580287 | [
"Cu",
"Zr"
] | [
40,
40,
40,
29
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.311516761779785,
"b": 4.311516761779785,
"c": 4.311516761779785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zr3Cu | hard_negative | false | null | 0 | 0.133522 | 0.032931 | true | [
"metallic"
] | null |
mp-580329 | [
"Sn",
"Pu"
] | [
94,
94,
94,
50
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.748457908630371,
"b": 4.748457908630371,
"c": 4.748457908630371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pu3Sn | hard_negative | false | null | 0 | 0 | -0.664669 | true | [
"metallic"
] | null |
mp-580357 | [
"Cu",
"Pd"
] | [
29,
29,
29,
46
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.671928644180298,
"b": 3.671928644180298,
"c": 3.671928644180298,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cu3Pd | hard_negative | false | null | 0 | 0.004422 | -0.095113 | true | [
"metallic"
] | null |
mp-581934 | [
"Ge",
"Pu"
] | [
94,
94,
94,
32
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.587699890136719,
"b": 4.587699890136719,
"c": 4.587699890136719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pu3Ge | hard_negative | false | null | 0 | 0 | -0.646854 | true | [
"metallic"
] | null |
mp-592 | [
"Ti",
"Ru"
] | [
22,
44
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.0695700645446777,
"b": 3.0695700645446777,
"c": 3.0695700645446777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiRu | hard_negative | false | null | 0 | 0 | -0.83974 | true | [
"metallic"
] | null |
mp-601833 | [
"Fe",
"Ge"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
32,
32,
32
] | 16 | 2 | [
[
0.2543923556804657,
0.2543923556804657,
0.7456076145172119
],
[
0.2543923556804657,
0.2543923556804657,
0.2543923556804657
],
[
0.2543923556804657,
0.7456076145172119,
0.7456076145172119
],
[
0.7456076145172119,
0.7456076145172119,
0.2543923556804657
]... | {
"a": 5.765165328979492,
"b": 5.765165328979492,
"c": 5.765165328979492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Fe13Ge3 | hard_negative | false | null | 0 | 0.038907 | -0.078608 | true | [
"metallic"
] | null |
mp-601842 | [
"Fe",
"Co"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
27
] | 16 | 2 | [
[
0.7495790719985962,
0.7495790719985962,
0.7495790719985962
],
[
0.2504209280014038,
0.7495790719985962,
0.7495790719985962
],
[
0.2504209280014038,
0.2504209280014038,
0.2504209280014038
],
[
0.7495790719985962,
0.2504209280014038,
0.7495790719985962
]... | {
"a": 5.673087120056152,
"b": 5.673087120056152,
"c": 5.673087120056152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Fe9Co7 | hard_negative | false | null | 0 | 0 | -0.056786 | true | [
"metallic"
] | null |
mp-603251 | [
"O",
"Pd"
] | [
46,
8
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.8155229091644287,
"b": 2.8155229091644287,
"c": 2.8155229091644287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PdO | hard_negative | false | null | 0 | 0.819121 | 0.029294 | true | [
"oxide",
"metallic"
] | null |
mp-607223 | [
"In",
"Np"
] | [
93,
93,
93,
49
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.58105993270874,
"b": 4.58105993270874,
"c": 4.58105993270874,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Np3In | hard_negative | false | null | 0 | 0.440336 | 0.440336 | true | [
"metallic"
] | null |
mp-608 | [
"Ti",
"Co"
] | [
22,
27,
27,
27
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.586787462234497,
"b": 3.586787462234497,
"c": 3.586787462234497,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiCo3 | hard_negative | false | null | 0 | 0.040454 | -0.163099 | true | [
"metallic"
] | null |
mp-614455 | [
"Cu",
"Gd"
] | [
64,
29
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.485060453414917,
"b": 3.485060453414917,
"c": 3.485060453414917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdCu | hard_negative | false | null | 0 | 0.009389 | -0.141202 | true | [
"metallic"
] | null |
mp-614895 | [
"In",
"Pu"
] | [
94,
94,
94,
49
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.346444129943848,
"b": 4.346444129943848,
"c": 4.346444129943848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pu3In | hard_negative | false | null | 0 | 0.389079 | 0.161104 | true | [
"metallic"
] | null |
mp-615 | [
"Mg",
"Y"
] | [
39,
12
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8085765838623047,
"b": 3.8085765838623047,
"c": 3.8085765838623047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YMg | hard_negative | false | null | 0 | 0 | -0.074377 | true | [
"metallic"
] | null |
mp-621131 | [
"Ti",
"Ag"
] | [
22,
22,
22,
47
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.098806858062744,
"b": 4.098806858062744,
"c": 4.098806858062744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ti3Ag | hard_negative | false | null | 0 | 0.144638 | 0.110806 | true | [
"metallic"
] | null |
mp-632319 | [
"H",
"Cs"
] | [
55,
1
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.818408489227295,
"b": 3.818408489227295,
"c": 3.818408489227295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CsH | general_inorganic | false | null | 2.5693 | 0.016098 | -0.2315 | false | null | null |
mp-633 | [
"Sn",
"La"
] | [
57,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.803849697113037,
"b": 4.803849697113037,
"c": 4.803849697113037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaSn3 | hard_negative | false | null | 0 | 0 | -0.566907 | true | [
"metallic"
] | null |
mp-635 | [
"Sc",
"Rh"
] | [
21,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.9035654067993164,
"b": 3.9035654067993164,
"c": 3.9035654067993164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScRh3 | hard_negative | false | null | 0 | 0 | -0.606841 | true | [
"metallic"
] | null |
mp-635426 | [
"Gd",
"Au"
] | [
64,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.615405559539795,
"b": 3.615405559539795,
"c": 3.615405559539795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdAu | hard_negative | false | null | 0 | 0 | -0.843429 | true | [
"metallic"
] | null |
mp-636279 | [
"Pd",
"Eu"
] | [
63,
46,
46,
46
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | {
"a": 4.166164875030518,
"b": 4.166164875030518,
"c": 4.166164875030518,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuPd3 | hard_negative | false | null | 0 | 0.017754 | -0.545025 | true | [
"metallic"
] | null |
mp-636328 | [
"Ti",
"Pd"
] | [
22,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8976635932922363,
"b": 3.8976635932922363,
"c": 3.8976635932922363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiPd3 | hard_negative | false | null | 0 | 0.00481 | -0.649465 | true | [
"metallic"
] | null |
mp-636331 | [
"V",
"Pt"
] | [
23,
23,
23,
78
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8348309993743896,
"b": 3.8348309993743896,
"c": 3.8348309993743896,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | V3Pt | hard_negative | false | null | 0 | 0.190552 | -0.236563 | true | [
"metallic"
] | null |
mp-639445 | [
"Ce",
"Bi"
] | [
58,
83
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.947144031524658,
"b": 3.947144031524658,
"c": 3.947144031524658,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeBi | hard_negative | false | null | 0 | 0.176749 | -0.989264 | true | [
"metallic"
] | null |
mp-639478 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
0,
0.18320024013519287,
0.36830028891563416
],
[
0,
0.6316997408866882,
0.18320024013519287
],
[
0,
0.36830028891563416,
0.8167997598648071
],
[
0.36830028891563416,
0.18320024013519287,
0
],
[
0.6316997408866882,
0.18320024013519287,
0
... | {
"a": 11.897679328918457,
"b": 11.897679328918457,
"c": 11.897679328918457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SiO2 | general_inorganic | false | null | 5.5639 | 0.024659 | -3.248172 | false | [
"oxide",
"silicate"
] | null |
mp-639675 | [
"Cu",
"Eu"
] | [
63,
29
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6269009113311768,
"b": 3.6269009113311768,
"c": 3.6269009113311768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuCu | hard_negative | false | null | 0 | 0.071705 | -0.064433 | true | [
"metallic"
] | null |
mp-640089 | [
"Cd",
"Ce"
] | [
58,
58,
58,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 36 | 2 | [
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0.3451732099056244,
0.3451732099056244
],
[
0.2661902606487274,
0.2661902606487274,
0.5
],
[
0.15741519629955292,
0.15741519629955292,
0.8425847887992859
],
[
0.84258... | {
"a": 9.364989280700684,
"b": 9.364989280700684,
"c": 9.364989280700684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeCd11 | hard_negative | false | null | 0 | 0 | -0.179083 | true | [
"metallic"
] | null |
mp-646 | [
"Cd",
"Pr"
] | [
59,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8749289512634277,
"b": 3.8749289512634277,
"c": 3.8749289512634277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrCd | hard_negative | false | null | 0 | 0 | -0.361648 | true | [
"metallic"
] | null |
mp-649 | [
"Fe",
"Pt"
] | [
26,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.890991687774658,
"b": 3.890991687774658,
"c": 3.890991687774658,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FePt3 | hard_negative | false | null | 0 | 0 | -0.173686 | true | [
"metallic"
] | null |
mp-672698 | [
"Ge",
"Te"
] | [
32,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.704258918762207,
"b": 3.704258918762207,
"c": 3.704258918762207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GeTe | hard_negative | false | null | 0 | 0.325616 | 0.290148 | true | [
"metallic"
] | null |
mp-674 | [
"Pd",
"La"
] | [
57,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.202661991119385,
"b": 4.202661991119385,
"c": 4.202661991119385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaPd3 | hard_negative | false | null | 0 | 0 | -0.824853 | true | [
"metallic"
] | null |
mp-6907 | [
"Si",
"Sr"
] | [
38,
14
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8033859729766846,
"b": 3.8033859729766846,
"c": 3.8033859729766846,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrSi | hard_negative | false | null | 0 | 0.372748 | -0.154099 | true | [
"metallic"
] | null |
mp-693 | [
"Pr",
"Tl"
] | [
59,
59,
59,
81
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.031628131866455,
"b": 5.031628131866455,
"c": 5.031628131866455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pr3Tl | hard_negative | false | null | 0 | 0.013997 | -0.281478 | true | [
"metallic"
] | null |
mp-6938 | [
"Zn",
"Rh"
] | [
30,
45
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.9902262687683105,
"b": 2.9902262687683105,
"c": 2.9902262687683105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnRh | hard_negative | false | null | 0 | 0 | -0.425311 | true | [
"metallic"
] | null |
mp-6958 | [
"Sb",
"Tl"
] | [
81,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9005839824676514,
"b": 3.9005839824676514,
"c": 3.9005839824676514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlSb | hard_negative | false | null | 0 | 0.110245 | 0.095635 | true | [
"metallic"
] | null |
mp-6996 | [
"B",
"Sm"
] | [
62,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.19944436848163605,
0.5,
0.5
],
[
0.5,
0.5,
0.8005556464195251
],
[
0.5,
0.5,
0.19944436848163605
],
[
0.5,
0.19944436848163605,
0.5
],
[
0.5,
0.8005556464195251,
0.5
],
[
0.8005556464195251,
0.5,... | {
"a": 4.112186431884766,
"b": 4.112186431884766,
"c": 4.112186431884766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmB6 | hard_negative | false | null | 0 | 0 | -0.518644 | true | [
"metallic"
] | null |
mp-702 | [
"Ce",
"Hg"
] | [
58,
80
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8415186405181885,
"b": 3.8415186405181885,
"c": 3.8415186405181885,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeHg | hard_negative | false | null | 0 | 0 | -0.467945 | true | [
"metallic"
] | null |
mp-712 | [
"Cu",
"Y"
] | [
39,
29
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.458115339279175,
"b": 3.458115339279175,
"c": 3.458115339279175,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YCu | hard_negative | false | null | 0 | 0.018896 | -0.227007 | true | [
"metallic"
] | null |
mp-7131 | [
"Te",
"Pr"
] | [
59,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9075679779052734,
"b": 3.9075679779052734,
"c": 3.9075679779052734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrTe | hard_negative | false | null | 0 | 0.092128 | -1.580882 | true | [
"metallic"
] | null |
mp-718 | [
"Pd",
"Sn"
] | [
50,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.0070343017578125,
"b": 4.0070343017578125,
"c": 4.0070343017578125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SnPd3 | hard_negative | false | null | 0 | 0 | -0.492907 | true | [
"metallic"
] | null |
mp-721 | [
"Cd",
"Tb"
] | [
65,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7414865493774414,
"b": 3.7414865493774414,
"c": 3.7414865493774414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbCd | hard_negative | false | null | 0 | 0 | -0.299822 | true | [
"metallic"
] | null |
mp-726265 | [
"Cl",
"Ag"
] | [
47,
17
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4339730739593506,
"b": 3.4339730739593506,
"c": 3.4339730739593506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AgCl | general_inorganic | false | null | 0.6022 | 0.13673 | -0.43171 | false | [
"halide"
] | null |
mp-734 | [
"La",
"Hg"
] | [
57,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8979358673095703,
"b": 3.8979358673095703,
"c": 3.8979358673095703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaHg | hard_negative | false | null | 0 | 0 | -0.579265 | true | [
"metallic"
] | null |
mp-7425 | [
"Tb",
"Pt"
] | [
65,
78
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5148470401763916,
"b": 3.5148470401763916,
"c": 3.5148470401763916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbPt | hard_negative | false | null | 0 | 0.078159 | -1.321867 | true | [
"metallic"
] | null |
mp-755300 | [
"O",
"Ti"
] | [
22,
22,
22,
8,
8,
8
] | 6 | 2 | [
[
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
]
] | {
"a": 4.086668014526367,
"b": 4.086668014526367,
"c": 4.086668014526367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiO | hard_negative | false | null | 0 | 0.112577 | -2.79538 | true | [
"oxide",
"metallic"
] | null |
mp-758433 | [
"Ag",
"Hg"
] | [
47,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.453205108642578,
"b": 3.453205108642578,
"c": 3.453205108642578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AgHg | hard_negative | false | null | 0 | 0.085359 | 0.085359 | true | [
"metallic"
] | null |
mp-768 | [
"Al",
"Tm"
] | [
69,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.192016124725342,
"b": 4.192016124725342,
"c": 4.192016124725342,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmAl3 | hard_negative | false | null | 0 | 0.001858 | -0.451977 | true | [
"metallic"
] | null |
mp-770 | [
"Cd",
"Dy"
] | [
66,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7229666709899902,
"b": 3.7229666709899902,
"c": 3.7229666709899902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyCd | hard_negative | false | null | 0 | 0 | -0.293759 | true | [
"metallic"
] | null |
mp-7700 | [
"B",
"Si"
] | [
14,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.7999600172042847,
0.5,
0.5
],
[
0.20003999769687653,
0.5,
0.5
],
[
0.5,
0.5,
0.7999600172042847
],
[
0.5,
0.5,
0.20003999769687653
],
[
0.5,
0.20003999769687653,
0.5
],
[
0.5,
0.7999600172042847,... | {
"a": 4.133547782897949,
"b": 4.133547782897949,
"c": 4.133547782897949,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SiB6 | hard_negative | false | null | 0.0466 | 0.478924 | 0.453696 | false | null | null |
mp-7753 | [
"Mg",
"Pd"
] | [
12,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.936033010482788,
"b": 3.936033010482788,
"c": 3.936033010482788,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgPd3 | hard_negative | false | null | 0 | 0.011372 | -0.477246 | true | [
"metallic"
] | null |
mp-776 | [
"Cd",
"La"
] | [
57,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.9322822093963623,
"b": 3.9322822093963623,
"c": 3.9322822093963623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaCd | hard_negative | false | null | 0 | 0 | -0.306002 | true | [
"metallic"
] | null |
mp-790 | [
"Lu",
"Pt"
] | [
71,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.045785427093506,
"b": 4.045785427093506,
"c": 4.045785427093506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuPt3 | hard_negative | false | null | 0 | 0 | -1.184483 | true | [
"metallic"
] | null |
mp-797 | [
"Pd",
"Dy"
] | [
66,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.089033603668213,
"b": 4.089033603668213,
"c": 4.089033603668213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyPd3 | hard_negative | false | null | 0 | 0 | -0.926531 | true | [
"metallic"
] | null |
mp-8102 | [
"N",
"W"
] | [
74,
74,
74,
7,
7,
7,
7
] | 7 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 4.227333068847656,
"b": 4.227333068847656,
"c": 4.227333068847656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | W3N4 | hard_negative | false | null | 0 | 0.365057 | -0.165709 | true | [
"metallic"
] | null |
mp-815 | [
"Ni",
"Ga"
] | [
31,
28,
28,
28
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.5365383625030518,
"b": 3.5365383625030518,
"c": 3.5365383625030518,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaNi3 | hard_negative | false | null | 0 | 0 | -0.278967 | true | [
"metallic"
] | null |
mp-817 | [
"Tm",
"Tl"
] | [
69,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.695167541503906,
"b": 4.695167541503906,
"c": 4.695167541503906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmTl3 | hard_negative | false | null | 0 | 0 | -0.230228 | true | [
"metallic"
] | null |
mp-823 | [
"Ti",
"Co"
] | [
22,
27
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9861109256744385,
"b": 2.9861109256744385,
"c": 2.9861109256744385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiCo | hard_negative | false | null | 0 | 0 | -0.407106 | true | [
"metallic"
] | null |
mp-828 | [
"Si",
"Ni"
] | [
14,
28,
28,
28
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.463740110397339,
"b": 3.463740110397339,
"c": 3.463740110397339,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SiNi3 | hard_negative | false | null | 0 | 0 | -0.433702 | true | [
"metallic"
] | null |
mp-829 | [
"Al",
"Pd"
] | [
13,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.050525426864624,
"b": 3.050525426864624,
"c": 3.050525426864624,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlPd | hard_negative | false | null | 0 | 0.037793 | -0.897808 | true | [
"metallic"
] | null |
mp-832 | [
"Pd",
"Ho"
] | [
67,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4712255001068115,
"b": 3.4712255001068115,
"c": 3.4712255001068115,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoPd | hard_negative | false | null | 0 | 0.028122 | -0.945463 | true | [
"metallic"
] | null |
mp-8338 | [
"F",
"Ta"
] | [
73,
9,
9,
9
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.1666460037231445,
"b": 4.1666460037231445,
"c": 4.1666460037231445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaF3 | hard_negative | false | null | 0 | 0.445058 | -2.618962 | true | [
"halide",
"metallic"
] | null |
mp-836 | [
"Zn",
"Tb"
] | [
65,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.562565565109253,
"b": 3.562565565109253,
"c": 3.562565565109253,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbZn | hard_negative | false | null | 0 | 0 | -0.385203 | true | [
"metallic"
] | null |
mp-8454 | [
"F",
"K"
] | [
19,
9
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2589550018310547,
"b": 3.2589550018310547,
"c": 3.2589550018310547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KF | general_inorganic | false | null | 6.2747 | 0.103021 | -2.821228 | false | [
"halide"
] | null |
mp-851 | [
"Pd",
"Er"
] | [
68,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4530627727508545,
"b": 3.4530627727508545,
"c": 3.4530627727508545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErPd | hard_negative | false | null | 0 | 0 | -0.960327 | true | [
"metallic"
] | null |
mp-861931 | [
"Li",
"Pt"
] | [
3,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.8532750606536865,
"b": 3.8532750606536865,
"c": 3.8532750606536865,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiPt3 | hard_negative | true | 1 | 0 | 0 | -0.481435 | true | [
"li",
"metallic"
] | null |
mp-861936 | [
"Li",
"Pd"
] | [
3,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8499972820281982,
"b": 3.8499972820281982,
"c": 3.8499972820281982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiPd3 | hard_negative | true | 1 | 0 | 0 | -0.257988 | true | [
"li",
"metallic"
] | null |
mp-861939 | [
"Sn",
"Ac"
] | [
89,
89,
89,
50
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.317141056060791,
"b": 5.317141056060791,
"c": 5.317141056060791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ac3Sn | hard_negative | false | null | 0 | 0.115387 | -0.38172 | true | [
"metallic"
] | null |
mp-861982 | [
"Ga",
"Pa"
] | [
91,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.272529125213623,
"b": 4.272529125213623,
"c": 4.272529125213623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaGa3 | hard_negative | false | null | 0 | 0.005984 | -0.384042 | true | [
"metallic"
] | null |
mp-861987 | [
"In",
"Pa"
] | [
91,
49,
49,
49
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.64143705368042,
"b": 4.64143705368042,
"c": 4.64143705368042,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaIn3 | hard_negative | false | null | 0 | 0 | -0.251603 | true | [
"metallic"
] | null |
mp-862731 | [
"Ge",
"Pm"
] | [
61,
61,
61,
32
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.761116981506348,
"b": 4.761116981506348,
"c": 4.761116981506348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pm3Ge | hard_negative | false | null | 0 | 0 | -0.399383 | true | [
"metallic"
] | null |
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