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,
0.8012706637382507
]
] |
{
"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,
0.8014879822731018
]
] |
{
"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,
0.801385223865509
]
] |
{
"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
],
[
0.7456076145172119,
0.2543923556804657,
0.2543923556804657
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.7456076145172119,
0.2543923556804657,
0.7456076145172119
],
[
0.2543923556804657,
0.7456076145172119,
0.2543923556804657
],
[
0,
0.5,
0.5
],
[
0.7456076145172119,
0.7456076145172119,
0.7456076145172119
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"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
],
[
0.7495790719985962,
0.7495790719985962,
0.2504209280014038
],
[
0.7495790719985962,
0.2504209280014038,
0.2504209280014038
],
[
0.2504209280014038,
0.2504209280014038,
0.7495790719985962
],
[
0.2504209280014038,
0.7495790719985962,
0.2504209280014038
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
]
] |
{
"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,
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,
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0
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0.6316997408866882,
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[
0.8167997598648071,
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0,
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[
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[
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[
0,
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[
0,
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[
0,
0.8167997598648071,
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[
0.18320024013519287,
0,
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[
0.8167997598648071,
0,
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[
0.36830028891563416,
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0
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[
0.6316997408866882,
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0
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[
0,
0.36830028891563416,
0.18320024013519287
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[
0,
0.6316997408866882,
0.8167997598648071
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[
0,
0.21432550251483917,
0.5
],
[
0,
0.5,
0.21432550251483917
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[
0,
0.5,
0.785674512386322
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[
0.5,
0.21432550251483917,
0
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[
0.785674512386322,
0,
0.5
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[
0.21432550251483917,
0,
0.5
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[
0.5,
0,
0.21432550251483917
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[
0.21432550251483917,
0.5,
0
],
[
0.785674512386322,
0.5,
0
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[
0.5,
0,
0.785674512386322
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[
0,
0.785674512386322,
0.5
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[
0.5,
0.785674512386322,
0
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[
0.11097777634859085,
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0.3380712568759918
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[
0.11097777634859085,
0.6619287133216858,
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[
0.11097777634859085,
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[
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[
0.6619287133216858,
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[
0.8890222311019897,
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[
0.11097777634859085,
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[
0.3380712568759918,
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[
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[
0.8890222311019897,
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[
0.3380712568759918,
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[
0.8890222311019897,
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[
0.6619287133216858,
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[
0.6619287133216858,
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],
[
0.11097777634859085,
0.6619287133216858,
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],
[
0.11097777634859085,
0.8890222311019897,
0.6619287133216858
],
[
0.8890222311019897,
0.11097777634859085,
0.6619287133216858
],
[
0.8890222311019897,
0.8890222311019897,
0.3380712568759918
],
[
0.11097777634859085,
0.11097777634859085,
0.6619287133216858
],
[
0.8890222311019897,
0.8890222311019897,
0.6619287133216858
],
[
0.3380712568759918,
0.8890222311019897,
0.11097777634859085
],
[
0.6619287133216858,
0.8890222311019897,
0.8890222311019897
],
[
0.8890222311019897,
0.3380712568759918,
0.11097777634859085
],
[
0.8890222311019897,
0.6619287133216858,
0.8890222311019897
],
[
0,
0.2974146902561188,
0.2974146902561188
],
[
0,
0.7025853395462036,
0.2974146902561188
],
[
0,
0.2974146902561188,
0.7025853395462036
],
[
0.2974146902561188,
0.2974146902561188,
0
],
[
0.7025853395462036,
0.2974146902561188,
0
],
[
0.7025853395462036,
0,
0.2974146902561188
],
[
0.2974146902561188,
0,
0.2974146902561188
],
[
0.7025853395462036,
0.7025853395462036,
0
],
[
0.2974146902561188,
0,
0.7025853395462036
],
[
0.7025853395462036,
0,
0.7025853395462036
],
[
0.2974146902561188,
0.7025853395462036,
0
],
[
0,
0.7025853395462036,
0.7025853395462036
]
] |
{
"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
],
[
0.8425847887992859,
0.15741519629955292,
0.8425847887992859
],
[
0.5,
0.2661902606487274,
0.2661902606487274
],
[
0.6548267602920532,
0.6548267602920532,
0
],
[
0.3451732099056244,
0.3451732099056244,
0
],
[
0.3451732099056244,
0.6548267602920532,
0
],
[
0,
0.3451732099056244,
0.6548267602920532
],
[
0.8425847887992859,
0.8425847887992859,
0.8425847887992859
],
[
0.6548267602920532,
0.3451732099056244,
0
],
[
0.6548267602920532,
0,
0.6548267602920532
],
[
0.6548267602920532,
0,
0.3451732099056244
],
[
0.733809769153595,
0.2661902606487274,
0.5
],
[
0.2661902606487274,
0.5,
0.733809769153595
],
[
0,
0.6548267602920532,
0.6548267602920532
],
[
0.3451732099056244,
0,
0.3451732099056244
],
[
0.15741519629955292,
0.8425847887992859,
0.15741519629955292
],
[
0.5,
0.733809769153595,
0.733809769153595
],
[
0.5,
0.5,
0.5
],
[
0.8425847887992859,
0.8425847887992859,
0.15741519629955292
],
[
0.5,
0.733809769153595,
0.2661902606487274
],
[
0,
0.6548267602920532,
0.3451732099056244
],
[
0.733809769153595,
0.5,
0.733809769153595
],
[
0.2661902606487274,
0.5,
0.2661902606487274
],
[
0.5,
0.2661902606487274,
0.733809769153595
],
[
0.8425847887992859,
0.15741519629955292,
0.15741519629955292
],
[
0.15741519629955292,
0.8425847887992859,
0.8425847887992859
],
[
0.2661902606487274,
0.733809769153595,
0.5
],
[
0.3451732099056244,
0,
0.6548267602920532
],
[
0.733809769153595,
0.733809769153595,
0.5
],
[
0.733809769153595,
0.5,
0.2661902606487274
],
[
0.15741519629955292,
0.15741519629955292,
0.15741519629955292
]
] |
{
"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,
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,
0.5
]
] |
{
"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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