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-24153
|
[
"H",
"La"
] |
[
57,
57,
57,
57,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 5.656343460083008,
"b": 5.656343460083008,
"c": 5.656343460083008,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LaH2
|
hard_negative
| false
| null | 0
| 0
| -0.746131
| true
|
[
"metallic"
] | null |
mp-24154
|
[
"H",
"Nb"
] |
[
41,
41,
41,
41,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 4.569116592407227,
"b": 4.569116592407227,
"c": 4.569116592407227,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NbH2
|
hard_negative
| false
| null | 0
| 0
| -0.244441
| true
|
[
"metallic"
] | null |
mp-24155
|
[
"H",
"Zr"
] |
[
40,
40,
40,
40,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 4.818449974060059,
"b": 4.818449974060059,
"c": 4.818449974060059,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ZrH2
|
hard_negative
| false
| null | 0
| 0.006796
| -0.630069
| true
|
[
"metallic"
] | null |
mp-24161
|
[
"H",
"Ti"
] |
[
22,
22,
22,
22,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.409104347229004,
"b": 4.409104347229004,
"c": 4.409104347229004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TiH2
|
hard_negative
| false
| null | 0
| 0.004339
| -0.529519
| true
|
[
"metallic"
] | null |
mp-24192
|
[
"H",
"Er"
] |
[
68,
68,
68,
68,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.096259117126465,
"b": 5.096259117126465,
"c": 5.096259117126465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ErH2
|
hard_negative
| false
| null | 0
| 0
| -0.796942
| true
|
[
"metallic"
] | null |
mp-24201
|
[
"H",
"S"
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.590618133544922,
"b": 4.590618133544922,
"c": 4.590618133544922,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
H2S
|
hard_negative
| false
| null | 0
| 0.974808
| 0.804053
| true
|
[
"sulfide",
"metallic"
] | null |
mp-24208
|
[
"H",
"Cr"
] |
[
24,
24,
24,
24,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 4.352499485015869,
"b": 4.352499485015869,
"c": 4.352499485015869,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CrH2
|
hard_negative
| false
| null | 0
| 0.00228
| 0.00228
| true
|
[
"metallic"
] | null |
mp-2423
|
[
"S",
"U"
] |
[
92,
92,
92,
92,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.611815452575684,
"b": 5.611815452575684,
"c": 5.611815452575684,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
US
|
hard_negative
| false
| null | 0
| 0
| -1.676318
| true
|
[
"sulfide",
"metallic"
] | null |
mp-24237
|
[
"H",
"Sc"
] |
[
21,
21,
21,
21,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.768174171447754,
"b": 4.768174171447754,
"c": 4.768174171447754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ScH2
|
hard_negative
| false
| null | 0
| 0
| -0.738094
| true
|
[
"metallic"
] | null |
mp-24285
|
[
"H",
"Np"
] |
[
93,
93,
93,
93,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 5.22493314743042,
"b": 5.22493314743042,
"c": 5.22493314743042,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NpH2
|
hard_negative
| false
| null | 0
| 0
| -0.523193
| true
|
[
"metallic"
] | null |
mp-24287
|
[
"H",
"Cr"
] |
[
24,
24,
24,
24,
1,
1,
1,
1
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 3.7548108100891113,
"b": 3.7548108100891113,
"c": 3.7548108100891113,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CrH
|
hard_negative
| false
| null | 0
| 0.185414
| 0.185414
| true
|
[
"metallic"
] | null |
mp-24288
|
[
"H",
"Lu"
] |
[
71,
71,
71,
71,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 4.989194393157959,
"b": 4.989194393157959,
"c": 4.989194393157959,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LuH2
|
hard_negative
| false
| null | 0
| 0
| -0.785675
| true
|
[
"metallic"
] | null |
mp-24289
|
[
"H",
"Pd"
] |
[
1,
1,
1,
1,
46,
46,
46,
46
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.108153820037842,
"b": 4.108153820037842,
"c": 4.108153820037842,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
HPd
|
hard_negative
| false
| null | 0
| 0.033072
| -0.056277
| true
|
[
"metallic"
] | null |
mp-24420
|
[
"H",
"Se"
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.902884006500244,
"b": 4.902884006500244,
"c": 4.902884006500244,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
H2Se
|
hard_negative
| false
| null | 0
| 0.64525
| 0.64525
| true
|
[
"metallic"
] | null |
mp-2458
|
[
"O",
"Tb"
] |
[
65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.471950054168701,
"b": 5.471950054168701,
"c": 5.471950054168701,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TbO2
|
hard_negative
| false
| null | 0
| 0.131357
| -3.187127
| true
|
[
"oxide",
"metallic"
] | null |
mp-24650
|
[
"H",
"Y"
] |
[
39,
39,
39,
39,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 5.1973724365234375,
"b": 5.1973724365234375,
"c": 5.1973724365234375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
YH2
|
hard_negative
| false
| null | 0
| 0
| -0.79963
| true
|
[
"metallic"
] | null |
mp-24658
|
[
"H",
"Sm"
] |
[
62,
62,
62,
62,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.376956462860107,
"b": 5.376956462860107,
"c": 5.376956462860107,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SmH2
|
hard_negative
| false
| null | 0
| 0
| -0.762355
| true
|
[
"metallic"
] | null |
mp-2470
|
[
"S",
"Dy"
] |
[
66,
66,
66,
66,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.503323078155518,
"b": 5.503323078155518,
"c": 5.503323078155518,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
DyS
|
hard_negative
| false
| null | 0
| 0
| -2.247903
| true
|
[
"sulfide",
"metallic"
] | null |
mp-24719
|
[
"H",
"Ni"
] |
[
28,
28,
28,
28,
1,
1,
1,
1
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.677342414855957,
"b": 3.677342414855957,
"c": 3.677342414855957,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NiH
|
hard_negative
| false
| null | 0
| 0
| -0.011127
| true
|
[
"metallic"
] | null |
mp-2472
|
[
"O",
"Sr"
] |
[
38,
38,
38,
38,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.167569160461426,
"b": 5.167569160461426,
"c": 5.167569160461426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SrO
|
general_inorganic
| false
| null | 3.2748
| 0
| -3.075624
| false
|
[
"oxide"
] | null |
mp-24720
|
[
"H",
"Pu"
] |
[
94,
94,
94,
94,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.360097885131836,
"b": 5.360097885131836,
"c": 5.360097885131836,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PuH2
|
hard_negative
| false
| null | 0
| 0
| -0.605826
| true
|
[
"metallic"
] | null |
mp-24721
|
[
"H",
"Rb"
] |
[
37,
37,
37,
37,
1,
1,
1,
1
] | 8
| 2
|
[
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.008162498474121,
"b": 6.008162498474121,
"c": 6.008162498474121,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
RbH
|
general_inorganic
| false
| null | 2.9163
| 0
| -0.23547
| false
| null | null |
mp-24722
|
[
"H",
"Rh"
] |
[
1,
1,
1,
1,
45,
45,
45,
45
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.024957656860352,
"b": 4.024957656860352,
"c": 4.024957656860352,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
HRh
|
hard_negative
| false
| null | 0
| 0.050811
| 0.050811
| true
|
[
"metallic"
] | null |
mp-24723
|
[
"H",
"Ta"
] |
[
73,
73,
73,
73,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 4.5159735679626465,
"b": 4.5159735679626465,
"c": 4.5159735679626465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TaH2
|
hard_negative
| false
| null | 0
| 0
| -0.099818
| true
|
[
"metallic"
] | null |
mp-24724
|
[
"H",
"Tb"
] |
[
65,
65,
65,
65,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 5.220505714416504,
"b": 5.220505714416504,
"c": 5.220505714416504,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TbH2
|
hard_negative
| false
| null | 0
| 0
| -0.800304
| true
|
[
"metallic"
] | null |
mp-24727
|
[
"H",
"Tm"
] |
[
69,
69,
69,
69,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 5.058498859405518,
"b": 5.058498859405518,
"c": 5.058498859405518,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TmH2
|
hard_negative
| false
| null | 0
| 0
| -0.799991
| true
|
[
"metallic"
] | null |
mp-24728
|
[
"H",
"V"
] |
[
23,
23,
23,
23,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 4.195157527923584,
"b": 4.195157527923584,
"c": 4.195157527923584,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
VH2
|
hard_negative
| false
| null | 0
| 0
| -0.226862
| true
|
[
"metallic"
] | null |
mp-2489
|
[
"C",
"U"
] |
[
92,
92,
92,
92,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.93636417388916,
"b": 4.93636417388916,
"c": 4.93636417388916,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
UC
|
hard_negative
| false
| null | 0
| 0
| -0.255454
| true
|
[
"metallic"
] | null |
mp-2491
|
[
"Se",
"Er"
] |
[
68,
68,
68,
68,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.674847602844238,
"b": 5.674847602844238,
"c": 5.674847602844238,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ErSe
|
hard_negative
| false
| null | 0
| 0
| -1.925282
| true
|
[
"metallic"
] | null |
mp-2493
|
[
"N",
"Ce"
] |
[
58,
58,
58,
58,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 5.088601112365723,
"b": 5.088601112365723,
"c": 5.088601112365723,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CeN
|
hard_negative
| false
| null | 0
| 0
| -1.746166
| true
|
[
"metallic"
] | null |
mp-2495
|
[
"S",
"Pr"
] |
[
59,
59,
59,
59,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.807176113128662,
"b": 5.807176113128662,
"c": 5.807176113128662,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PrS
|
hard_negative
| false
| null | 0
| 0
| -2.283499
| true
|
[
"sulfide",
"metallic"
] | null |
mp-251
|
[
"N",
"Ta"
] |
[
73,
73,
73,
73,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.4226460456848145,
"b": 4.4226460456848145,
"c": 4.4226460456848145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TaN
|
hard_negative
| false
| null | 0
| 0.32895
| -1.029756
| true
|
[
"metallic"
] | null |
mp-2520
|
[
"Sb",
"Tm"
] |
[
69,
69,
69,
69,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.119382858276367,
"b": 6.119382858276367,
"c": 6.119382858276367,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TmSb
|
hard_negative
| false
| null | 0
| 0
| -1.292322
| true
|
[
"metallic"
] | null |
mp-2530518
|
[
"Pd",
"Te"
] |
[
52,
52,
52,
52,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
]
] |
{
"a": 6.512899875640869,
"b": 6.512899875640869,
"c": 6.512899875640869,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TePd3
|
hard_negative
| false
| null | 0
| 0.058986
| -0.212625
| true
|
[
"metallic"
] | null |
mp-2532
|
[
"Te",
"Pr"
] |
[
59,
59,
59,
59,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 6.414151191711426,
"b": 6.414151191711426,
"c": 6.414151191711426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PrTe
|
hard_negative
| false
| null | 0
| 0
| -1.673009
| true
|
[
"metallic"
] | null |
mp-2546
|
[
"C",
"Np"
] |
[
93,
93,
93,
93,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.956662178039551,
"b": 4.956662178039551,
"c": 4.956662178039551,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NpC
|
hard_negative
| false
| null | 0
| 0.171594
| 0.171594
| true
|
[
"metallic"
] | null |
mp-2548
|
[
"As",
"Pu"
] |
[
94,
94,
94,
94,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.879689693450928,
"b": 5.879689693450928,
"c": 5.879689693450928,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PuAs
|
hard_negative
| false
| null | 0
| 0
| -1.461516
| true
|
[
"metallic"
] | null |
mp-2559
|
[
"S",
"Se"
] |
[
34,
34,
34,
34,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.419462203979492,
"b": 5.419462203979492,
"c": 5.419462203979492,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SeS
|
hard_negative
| false
| null | 0
| 0.384928
| 0.384928
| true
|
[
"sulfide",
"metallic"
] | null |
mp-256
|
[
"N",
"La"
] |
[
57,
57,
57,
57,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 5.300601005554199,
"b": 5.300601005554199,
"c": 5.300601005554199,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LaN
|
hard_negative
| false
| null | 0
| 0
| -1.57539
| true
|
[
"metallic"
] | null |
mp-2563
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.041899681091309,
"b": 6.041899681091309,
"c": 6.041899681091309,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CeSe
|
hard_negative
| false
| null | 0
| 0
| -2.048878
| true
|
[
"metallic"
] | null |
mp-2566
|
[
"Sb",
"Pu"
] |
[
94,
94,
94,
94,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 6.298267364501953,
"b": 6.298267364501953,
"c": 6.298267364501953,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PuSb
|
hard_negative
| false
| null | 0
| 0.004904
| -0.497418
| true
|
[
"metallic"
] | null |
mp-2596
|
[
"N",
"Np"
] |
[
93,
93,
93,
93,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.953399181365967,
"b": 4.953399181365967,
"c": 4.953399181365967,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NpN
|
hard_negative
| false
| null | 0
| 0
| -1.628558
| true
|
[
"metallic"
] | null |
mp-2597
|
[
"In",
"Te"
] |
[
49,
49,
49,
49,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.239655494689941,
"b": 6.239655494689941,
"c": 6.239655494689941,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
InTe
|
hard_negative
| false
| null | 0
| 0.035727
| -0.387594
| true
|
[
"metallic"
] | null |
mp-2599
|
[
"N",
"Nd"
] |
[
60,
60,
60,
60,
7,
7,
7,
7
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.1567463874816895,
"b": 5.1567463874816895,
"c": 5.1567463874816895,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NdN
|
hard_negative
| false
| null | 0
| 0
| -1.6327
| true
|
[
"metallic"
] | null |
mp-2602
|
[
"As",
"Nd"
] |
[
60,
60,
60,
60,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.04471492767334,
"b": 6.04471492767334,
"c": 6.04471492767334,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NdAs
|
hard_negative
| false
| null | 0
| 0
| -1.781175
| true
|
[
"metallic"
] | null |
mp-2605
|
[
"O",
"Ca"
] |
[
20,
20,
20,
20,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 4.8071112632751465,
"b": 4.8071112632751465,
"c": 4.8071112632751465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CaO
|
general_inorganic
| false
| null | 3.6301
| 0
| -3.306019
| false
|
[
"oxide"
] | null |
mp-2612
|
[
"Ge",
"Te"
] |
[
32,
32,
32,
32,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.008575916290283,
"b": 6.008575916290283,
"c": 6.008575916290283,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GeTe
|
general_inorganic
| false
| null | 0.4068
| 0.020309
| -0.015159
| false
| null | null |
mp-2616
|
[
"O",
"Np"
] |
[
93,
93,
93,
93,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 5.4229536056518555,
"b": 5.4229536056518555,
"c": 5.4229536056518555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NpO2
|
hard_negative
| false
| null | 0
| 0
| -3.601204
| true
|
[
"oxide",
"metallic"
] | null |
mp-2627
|
[
"As",
"Dy"
] |
[
66,
66,
66,
66,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.806525707244873,
"b": 5.806525707244873,
"c": 5.806525707244873,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
DyAs
|
hard_negative
| false
| null | 0
| 0
| -1.810579
| true
|
[
"metallic"
] | null |
mp-2637
|
[
"Se",
"Y"
] |
[
39,
39,
39,
39,
34,
34,
34,
34
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.7567667961120605,
"b": 5.7567667961120605,
"c": 5.7567667961120605,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
YSe
|
hard_negative
| false
| null | 0
| 0
| -2.003811
| true
|
[
"metallic"
] | null |
mp-2640
|
[
"As",
"Tb"
] |
[
65,
65,
65,
65,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.839157581329346,
"b": 5.839157581329346,
"c": 5.839157581329346,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TbAs
|
hard_negative
| false
| null | 0
| 0
| -1.819633
| true
|
[
"metallic"
] | null |
mp-2647
|
[
"Al",
"Au"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
79,
79,
79,
79
] | 12
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.004669189453125,
"b": 6.004669189453125,
"c": 6.004669189453125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Al2Au
|
hard_negative
| false
| null | 0
| 0
| -0.495094
| true
|
[
"metallic"
] | null |
mp-2664
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.289370059967041,
"b": 4.289370059967041,
"c": 4.289370059967041,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TiO
|
hard_negative
| false
| null | 0
| 0.272444
| -2.635512
| true
|
[
"oxide",
"metallic"
] | null |
mp-2692
|
[
"O",
"Nb"
] |
[
41,
41,
41,
41,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.511082172393799,
"b": 4.511082172393799,
"c": 4.511082172393799,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NbO
|
hard_negative
| false
| null | 0
| 0.78876
| -1.498901
| true
|
[
"oxide",
"metallic"
] | null |
mp-2693
|
[
"Se",
"Sn"
] |
[
50,
50,
50,
50,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 6.020867347717285,
"b": 6.020867347717285,
"c": 6.020867347717285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SnSe
|
general_inorganic
| false
| null | 0.1189
| 0.041186
| -0.41236
| false
| null | null |
mp-2724
|
[
"Sb",
"Tb"
] |
[
65,
65,
65,
65,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.217360019683838,
"b": 6.217360019683838,
"c": 6.217360019683838,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TbSb
|
hard_negative
| false
| null | 0
| 0
| -1.388521
| true
|
[
"metallic"
] | null |
mp-2732
|
[
"P",
"Rh"
] |
[
15,
15,
15,
15,
45,
45,
45,
45,
45,
45,
45,
45
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.510275840759277,
"b": 5.510275840759277,
"c": 5.510275840759277,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PRh2
|
hard_negative
| false
| null | 0
| 0
| -0.825364
| true
|
[
"metallic"
] | null |
mp-2735
|
[
"O",
"Pa"
] |
[
91,
91,
91,
91,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.937903881072998,
"b": 4.937903881072998,
"c": 4.937903881072998,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PaO
|
hard_negative
| false
| null | 0
| 0.257294
| -2.759673
| true
|
[
"oxide",
"metallic"
] | null |
mp-2746
|
[
"C",
"Mo"
] |
[
42,
42,
42,
42,
6,
6,
6,
6
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.383130073547363,
"b": 4.383130073547363,
"c": 4.383130073547363,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
MoC
|
hard_negative
| false
| null | 0
| 0.298398
| 0.13798
| true
|
[
"metallic"
] | null |
mp-2748
|
[
"As",
"Ce"
] |
[
58,
58,
58,
58,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.086054801940918,
"b": 6.086054801940918,
"c": 6.086054801940918,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CeAs
|
hard_negative
| false
| null | 0
| 0
| -1.760663
| true
|
[
"metallic"
] | null |
mp-2759
|
[
"Fe",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 116
| 2
|
[
[
0,
0,
0.7101423740386963
],
[
0.2898575961589813,
0,
0
],
[
0.7101423740386963,
0,
0
],
[
0,
0.7101423740386963,
0
],
[
0,
0.2898575961589813,
0
],
[
0,
0,
0.2898575961589813
],
[
0,
0.5,
0.21014238893985748
],
[
0.2898575961589813,
0.5,
0.5
],
[
0.7101423740386963,
0.5,
0.5
],
[
0,
0.21014238893985748,
0.5
],
[
0,
0.7898576259613037,
0.5
],
[
0,
0.5,
0.7898576259613037
],
[
0.5,
0,
0.21014238893985748
],
[
0.7898576259613037,
0,
0.5
],
[
0.21014238893985748,
0,
0.5
],
[
0.5,
0.7101423740386963,
0.5
],
[
0.5,
0.2898575961589813,
0.5
],
[
0.5,
0,
0.7898576259613037
],
[
0.5,
0.5,
0.7101423740386963
],
[
0.7898576259613037,
0.5,
0
],
[
0.21014238893985748,
0.5,
0
],
[
0.5,
0.21014238893985748,
0
],
[
0.5,
0.7898576259613037,
0
],
[
0.5,
0.5,
0.2898575961589813
],
[
0,
0,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0.75,
0.25
],
[
0,
0.25,
0.75
],
[
0.25,
0.75,
0
],
[
0.25,
0,
0.75
],
[
0.25,
0,
0.25
],
[
0.6757277846336365,
0.3242722153663635,
0.6757277846336365
],
[
0.3242722153663635,
0.8242722153663635,
0.17572778463363647
],
[
0.17572778463363647,
0.8242722153663635,
0.3242722153663635
],
[
0.17572778463363647,
0.6757277846336365,
0.17572778463363647
],
[
0.8242722153663635,
0.17572778463363647,
0.6757277846336365
],
[
0.8242722153663635,
0.3242722153663635,
0.8242722153663635
],
[
0.6757277846336365,
0.17572778463363647,
0.8242722153663635
],
[
0.3242722153663635,
0.6757277846336365,
0.3242722153663635
],
[
0.8777944445610046,
0.12220552563667297,
0.8777944445610046
],
[
0.12220552563667297,
0.12220552563667297,
0.8777944445610046
],
[
0.8777944445610046,
0.12220552563667297,
0.12220552563667297
],
[
0.8777944445610046,
0.8777944445610046,
0.8777944445610046
],
[
0.12220552563667297,
0.8777944445610046,
0.8777944445610046
],
[
0.12220552563667297,
0.12220552563667297,
0.12220552563667297
],
[
0.8777944445610046,
0.8777944445610046,
0.12220552563667297
],
[
0.12220552563667297,
0.8777944445610046,
0.12220552563667297
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.25,
0.75
],
[
0,
0.75,
0.25
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.5,
0.25
],
[
0.25,
0.5,
0.75
],
[
0.6757277846336365,
0.8242722153663635,
0.17572778463363647
],
[
0.3242722153663635,
0.3242722153663635,
0.6757277846336365
],
[
0.17572778463363647,
0.3242722153663635,
0.8242722153663635
],
[
0.17572778463363647,
0.17572778463363647,
0.6757277846336365
],
[
0.8242722153663635,
0.6757277846336365,
0.17572778463363647
],
[
0.8242722153663635,
0.8242722153663635,
0.3242722153663635
],
[
0.6757277846336365,
0.6757277846336365,
0.3242722153663635
],
[
0.3242722153663635,
0.17572778463363647,
0.8242722153663635
],
[
0.8777944445610046,
0.6222055554389954,
0.377794474363327
],
[
0.12220552563667297,
0.6222055554389954,
0.377794474363327
],
[
0.8777944445610046,
0.6222055554389954,
0.6222055554389954
],
[
0.8777944445610046,
0.377794474363327,
0.377794474363327
],
[
0.12220552563667297,
0.377794474363327,
0.377794474363327
],
[
0.12220552563667297,
0.6222055554389954,
0.6222055554389954
],
[
0.8777944445610046,
0.377794474363327,
0.6222055554389954
],
[
0.12220552563667297,
0.377794474363327,
0.6222055554389954
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.5
],
[
0,
0.75,
0.75
],
[
0.5,
0.25,
0.25
],
[
0.75,
0.75,
0.5
],
[
0.75,
0,
0.25
],
[
0.75,
0,
0.75
],
[
0.17572778463363647,
0.3242722153663635,
0.17572778463363647
],
[
0.8242722153663635,
0.8242722153663635,
0.6757277846336365
],
[
0.6757277846336365,
0.8242722153663635,
0.8242722153663635
],
[
0.6757277846336365,
0.6757277846336365,
0.6757277846336365
],
[
0.3242722153663635,
0.17572778463363647,
0.17572778463363647
],
[
0.3242722153663635,
0.3242722153663635,
0.3242722153663635
],
[
0.17572778463363647,
0.17572778463363647,
0.3242722153663635
],
[
0.8242722153663635,
0.6757277846336365,
0.8242722153663635
],
[
0.377794474363327,
0.12220552563667297,
0.377794474363327
],
[
0.6222055554389954,
0.12220552563667297,
0.377794474363327
],
[
0.377794474363327,
0.12220552563667297,
0.6222055554389954
],
[
0.377794474363327,
0.8777944445610046,
0.377794474363327
],
[
0.6222055554389954,
0.8777944445610046,
0.377794474363327
],
[
0.6222055554389954,
0.12220552563667297,
0.6222055554389954
],
[
0.377794474363327,
0.8777944445610046,
0.6222055554389954
],
[
0.6222055554389954,
0.8777944445610046,
0.6222055554389954
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0
],
[
0,
0.25,
0.25
],
[
0.5,
0.75,
0.75
],
[
0.75,
0.25,
0
],
[
0.75,
0.5,
0.75
],
[
0.75,
0.5,
0.25
],
[
0.17572778463363647,
0.8242722153663635,
0.6757277846336365
],
[
0.8242722153663635,
0.3242722153663635,
0.17572778463363647
],
[
0.6757277846336365,
0.3242722153663635,
0.3242722153663635
],
[
0.6757277846336365,
0.17572778463363647,
0.17572778463363647
],
[
0.3242722153663635,
0.6757277846336365,
0.6757277846336365
],
[
0.3242722153663635,
0.8242722153663635,
0.8242722153663635
],
[
0.17572778463363647,
0.6757277846336365,
0.8242722153663635
],
[
0.8242722153663635,
0.17572778463363647,
0.3242722153663635
],
[
0.377794474363327,
0.6222055554389954,
0.8777944445610046
],
[
0.6222055554389954,
0.6222055554389954,
0.8777944445610046
],
[
0.377794474363327,
0.6222055554389954,
0.12220552563667297
],
[
0.377794474363327,
0.377794474363327,
0.8777944445610046
],
[
0.6222055554389954,
0.377794474363327,
0.8777944445610046
],
[
0.6222055554389954,
0.6222055554389954,
0.12220552563667297
],
[
0.377794474363327,
0.377794474363327,
0.12220552563667297
],
[
0.6222055554389954,
0.377794474363327,
0.12220552563667297
]
] |
{
"a": 12.033355712890625,
"b": 12.033355712890625,
"c": 12.033355712890625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ho6Fe23
|
hard_negative
| false
| null | 0
| 0.010445
| -0.056141
| true
|
[
"metallic"
] | null |
mp-2765
|
[
"B",
"Pu"
] |
[
94,
94,
94,
94,
5,
5,
5,
5
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.161086082458496,
"b": 5.161086082458496,
"c": 5.161086082458496,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PuB
|
hard_negative
| false
| null | 0
| 0.817798
| 0.444471
| true
|
[
"metallic"
] | null |
mp-2774343
|
[
"Be",
"Na"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
4,
4,
4,
4
] | 16
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.4468512535095215,
"b": 7.4468512535095215,
"c": 7.4468512535095215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Na3Be
|
hard_negative
| false
| null | 0
| 0.525558
| 0.525558
| true
|
[
"metallic"
] | null |
mp-2775197
|
[
"Rb",
"Hf"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
72,
72,
72,
72
] | 16
| 2
|
[
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 9.74634838104248,
"b": 9.74634838104248,
"c": 9.74634838104248,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Rb3Hf
|
hard_negative
| false
| null | 0
| 1.167869
| 1.167869
| true
|
[
"metallic"
] | null |
mp-2776
|
[
"Ga",
"Au"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
79,
79,
79,
79
] | 12
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.107639312744141,
"b": 6.107639312744141,
"c": 6.107639312744141,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ga2Au
|
hard_negative
| false
| null | 0
| 0
| -0.233129
| true
|
[
"metallic"
] | null |
mp-2784
|
[
"Na",
"Te"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
52,
52,
52,
52
] | 12
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.265958309173584,
"b": 7.265958309173584,
"c": 7.265958309173584,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Na2Te
|
general_inorganic
| false
| null | 2.0282
| 0
| -1.127803
| false
| null | null |
mp-2795
|
[
"C",
"Zr"
] |
[
40,
40,
40,
40,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.712866306304932,
"b": 4.712866306304932,
"c": 4.712866306304932,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ZrC
|
hard_negative
| false
| null | 0
| 0
| -1.013653
| true
|
[
"metallic"
] | null |
mp-280
|
[
"C",
"Pu"
] |
[
94,
94,
94,
94,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.989803791046143,
"b": 4.989803791046143,
"c": 4.989803791046143,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PuC
|
hard_negative
| false
| null | 0
| 0.117197
| -0.120072
| true
|
[
"metallic"
] | null |
mp-2807
|
[
"P",
"Sc"
] |
[
21,
21,
21,
21,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.32673454284668,
"b": 5.32673454284668,
"c": 5.32673454284668,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ScP
|
hard_negative
| false
| null | 0
| 0
| -1.666254
| true
|
[
"metallic"
] | null |
mp-282
|
[
"F",
"Ti"
] |
[
22,
22,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.193148136138916,
"b": 5.193148136138916,
"c": 5.193148136138916,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TiF2
|
general_inorganic
| false
| null | 0.4364
| 0.248468
| -3.013349
| false
|
[
"halide"
] | null |
mp-2822
|
[
"Se",
"Tm"
] |
[
69,
69,
69,
69,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.648540019989014,
"b": 5.648540019989014,
"c": 5.648540019989014,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TmSe
|
hard_negative
| false
| null | 0
| 0
| -1.898432
| true
|
[
"metallic"
] | null |
mp-2823
|
[
"P",
"Nd"
] |
[
60,
60,
60,
60,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.908567428588867,
"b": 5.908567428588867,
"c": 5.908567428588867,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NdP
|
hard_negative
| false
| null | 0
| 0
| -1.773641
| true
|
[
"metallic"
] | null |
mp-2828
|
[
"N",
"Hf"
] |
[
72,
72,
72,
72,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.511720180511475,
"b": 4.511720180511475,
"c": 4.511720180511475,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
HfN
|
hard_negative
| false
| null | 0
| 0
| -1.982478
| true
|
[
"metallic"
] | null |
mp-2853
|
[
"N",
"Ga"
] |
[
31,
31,
31,
31,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.270470142364502,
"b": 4.270470142364502,
"c": 4.270470142364502,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GaN
|
general_inorganic
| false
| null | 0.4207
| 0.479047
| -0.191003
| false
| null | null |
mp-2857
|
[
"N",
"Sc"
] |
[
21,
21,
21,
21,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.510944366455078,
"b": 4.510944366455078,
"c": 4.510944366455078,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ScN
|
hard_negative
| false
| null | 0
| 0
| -2.092354
| true
|
[
"metallic"
] | null |
mp-2863
|
[
"Cd",
"Ce"
] |
[
58,
58,
58,
58,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 7.303827285766602,
"b": 7.303827285766602,
"c": 7.303827285766602,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CeCd3
|
hard_negative
| false
| null | 0
| 0
| -0.322185
| true
|
[
"metallic"
] | null |
mp-2880538
|
[
"V",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
23,
23,
23,
23
] | 16
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.471020698547363,
"b": 7.471020698547363,
"c": 7.471020698547363,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Tm3V
|
hard_negative
| false
| null | 0
| 0.286743
| 0.286743
| true
|
[
"metallic"
] | null |
mp-295
|
[
"As",
"Ho"
] |
[
67,
67,
67,
67,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.778719902038574,
"b": 5.778719902038574,
"c": 5.778719902038574,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
HoAs
|
hard_negative
| false
| null | 0
| 0
| -1.79862
| true
|
[
"metallic"
] | null |
mp-29551
|
[
"Na",
"Hg"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
80,
80,
80,
80
] | 16
| 2
|
[
[
0,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.609234809875488,
"b": 7.609234809875488,
"c": 7.609234809875488,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Na3Hg
|
hard_negative
| false
| null | 0
| 0.018894
| -0.132744
| true
|
[
"metallic"
] | null |
mp-30474
|
[
"Ca",
"Ga"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 144
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0.12973858416080475,
0.6297385692596436,
0.6297385692596436
],
[
0.8702614307403564,
0.12973858416080475,
0.12973858416080475
],
[
0.6297385692596436,
0.37026140093803406,
0.12973858416080475
],
[
0.6297385692596436,
0.12973858416080475,
0.37026140093803406
],
[
0.37026140093803406,
0.6297385692596436,
0.8702614307403564
],
[
0.37026140093803406,
0.8702614307403564,
0.6297385692596436
],
[
0.12973858416080475,
0.8702614307403564,
0.8702614307403564
],
[
0.8702614307403564,
0.37026140093803406,
0.37026140093803406
],
[
0.6679215431213379,
0,
0.1679215133190155
],
[
0.5,
0.1679215133190155,
0.1679215133190155
],
[
0.5,
0.8320784568786621,
0.1679215133190155
],
[
0.6679215431213379,
0,
0.8320784568786621
],
[
0.3320784866809845,
0,
0.1679215133190155
],
[
0.6679215431213379,
0.1679215133190155,
0
],
[
0.6679215431213379,
0.8320784568786621,
0
],
[
0.5,
0.1679215133190155,
0.8320784568786621
],
[
0.3320784866809845,
0.8320784568786621,
0
],
[
0.3320784866809845,
0.1679215133190155,
0
],
[
0.5,
0.8320784568786621,
0.8320784568786621
],
[
0.3320784866809845,
0,
0.8320784568786621
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.12973858416080475,
0.12973858416080475,
0.12973858416080475
],
[
0.8702614307403564,
0.6297385692596436,
0.6297385692596436
],
[
0.6297385692596436,
0.8702614307403564,
0.6297385692596436
],
[
0.6297385692596436,
0.6297385692596436,
0.8702614307403564
],
[
0.37026140093803406,
0.12973858416080475,
0.37026140093803406
],
[
0.37026140093803406,
0.37026140093803406,
0.12973858416080475
],
[
0.12973858416080475,
0.37026140093803406,
0.37026140093803406
],
[
0.8702614307403564,
0.8702614307403564,
0.8702614307403564
],
[
0.6679215431213379,
0.5,
0.6679215431213379
],
[
0.5,
0.6679215431213379,
0.6679215431213379
],
[
0.5,
0.3320784866809845,
0.6679215431213379
],
[
0.6679215431213379,
0.5,
0.3320784866809845
],
[
0.3320784866809845,
0.5,
0.6679215431213379
],
[
0.6679215431213379,
0.6679215431213379,
0.5
],
[
0.6679215431213379,
0.3320784866809845,
0.5
],
[
0.5,
0.6679215431213379,
0.3320784866809845
],
[
0.3320784866809845,
0.3320784866809845,
0.5
],
[
0.3320784866809845,
0.6679215431213379,
0.5
],
[
0.5,
0.3320784866809845,
0.3320784866809845
],
[
0.3320784866809845,
0.5,
0.3320784866809845
],
[
0.5,
0,
0.5
],
[
0,
0,
0.5
],
[
0.6297385692596436,
0.6297385692596436,
0.12973858416080475
],
[
0.37026140093803406,
0.12973858416080475,
0.6297385692596436
],
[
0.12973858416080475,
0.37026140093803406,
0.6297385692596436
],
[
0.12973858416080475,
0.12973858416080475,
0.8702614307403564
],
[
0.8702614307403564,
0.6297385692596436,
0.37026140093803406
],
[
0.8702614307403564,
0.8702614307403564,
0.12973858416080475
],
[
0.6297385692596436,
0.8702614307403564,
0.37026140093803406
],
[
0.37026140093803406,
0.37026140093803406,
0.8702614307403564
],
[
0.1679215133190155,
0,
0.6679215431213379
],
[
0,
0.1679215133190155,
0.6679215431213379
],
[
0,
0.8320784568786621,
0.6679215431213379
],
[
0.1679215133190155,
0,
0.3320784866809845
],
[
0.8320784568786621,
0,
0.6679215431213379
],
[
0.1679215133190155,
0.1679215133190155,
0.5
],
[
0.1679215133190155,
0.8320784568786621,
0.5
],
[
0,
0.1679215133190155,
0.3320784866809845
],
[
0.8320784568786621,
0.8320784568786621,
0.5
],
[
0.8320784568786621,
0.1679215133190155,
0.5
],
[
0,
0.8320784568786621,
0.3320784866809845
],
[
0.8320784568786621,
0,
0.3320784866809845
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.6297385692596436,
0.12973858416080475,
0.6297385692596436
],
[
0.37026140093803406,
0.6297385692596436,
0.12973858416080475
],
[
0.12973858416080475,
0.8702614307403564,
0.12973858416080475
],
[
0.12973858416080475,
0.6297385692596436,
0.37026140093803406
],
[
0.8702614307403564,
0.12973858416080475,
0.8702614307403564
],
[
0.8702614307403564,
0.37026140093803406,
0.6297385692596436
],
[
0.6297385692596436,
0.37026140093803406,
0.8702614307403564
],
[
0.37026140093803406,
0.8702614307403564,
0.37026140093803406
],
[
0.1679215133190155,
0.5,
0.1679215133190155
],
[
0,
0.6679215431213379,
0.1679215133190155
],
[
0,
0.3320784866809845,
0.1679215133190155
],
[
0.1679215133190155,
0.5,
0.8320784568786621
],
[
0.8320784568786621,
0.5,
0.1679215133190155
],
[
0.1679215133190155,
0.6679215431213379,
0
],
[
0.1679215133190155,
0.3320784866809845,
0
],
[
0,
0.6679215431213379,
0.8320784568786621
],
[
0.8320784568786621,
0.3320784866809845,
0
],
[
0.8320784568786621,
0.6679215431213379,
0
],
[
0,
0.3320784866809845,
0.8320784568786621
],
[
0.8320784568786621,
0.5,
0.8320784568786621
],
[
0.5,
0.719952404499054,
0
],
[
0.780047595500946,
0,
0
],
[
0.21995241940021515,
0,
0
],
[
0.5,
0,
0.28004756569862366
],
[
0.5,
0,
0.719952404499054
],
[
0.5,
0.28004756569862366,
0
],
[
0.30871716141700745,
0.8087171316146851,
0.8087171316146851
],
[
0.6912828683853149,
0.30871716141700745,
0.30871716141700745
],
[
0.8087171316146851,
0.19128285348415375,
0.30871716141700745
],
[
0.8087171316146851,
0.30871716141700745,
0.19128285348415375
],
[
0.19128285348415375,
0.8087171316146851,
0.6912828683853149
],
[
0.19128285348415375,
0.6912828683853149,
0.8087171316146851
],
[
0.30871716141700745,
0.6912828683853149,
0.6912828683853149
],
[
0.6912828683853149,
0.19128285348415375,
0.19128285348415375
],
[
0.5,
0.21995241940021515,
0.5
],
[
0.780047595500946,
0.5,
0.5
],
[
0.21995241940021515,
0.5,
0.5
],
[
0.5,
0.5,
0.780047595500946
],
[
0.5,
0.5,
0.21995241940021515
],
[
0.5,
0.780047595500946,
0.5
],
[
0.30871716141700745,
0.30871716141700745,
0.30871716141700745
],
[
0.6912828683853149,
0.8087171316146851,
0.8087171316146851
],
[
0.8087171316146851,
0.6912828683853149,
0.8087171316146851
],
[
0.8087171316146851,
0.8087171316146851,
0.6912828683853149
],
[
0.19128285348415375,
0.30871716141700745,
0.19128285348415375
],
[
0.19128285348415375,
0.19128285348415375,
0.30871716141700745
],
[
0.30871716141700745,
0.19128285348415375,
0.19128285348415375
],
[
0.6912828683853149,
0.6912828683853149,
0.6912828683853149
],
[
0,
0.719952404499054,
0.5
],
[
0.28004756569862366,
0,
0.5
],
[
0.719952404499054,
0,
0.5
],
[
0,
0,
0.780047595500946
],
[
0,
0,
0.21995241940021515
],
[
0,
0.28004756569862366,
0.5
],
[
0.8087171316146851,
0.8087171316146851,
0.30871716141700745
],
[
0.19128285348415375,
0.30871716141700745,
0.8087171316146851
],
[
0.30871716141700745,
0.19128285348415375,
0.8087171316146851
],
[
0.30871716141700745,
0.30871716141700745,
0.6912828683853149
],
[
0.6912828683853149,
0.8087171316146851,
0.19128285348415375
],
[
0.6912828683853149,
0.6912828683853149,
0.30871716141700745
],
[
0.8087171316146851,
0.6912828683853149,
0.19128285348415375
],
[
0.19128285348415375,
0.19128285348415375,
0.6912828683853149
],
[
0,
0.21995241940021515,
0
],
[
0.28004756569862366,
0.5,
0
],
[
0.719952404499054,
0.5,
0
],
[
0,
0.5,
0.28004756569862366
],
[
0,
0.5,
0.719952404499054
],
[
0,
0.780047595500946,
0
],
[
0.8087171316146851,
0.30871716141700745,
0.8087171316146851
],
[
0.19128285348415375,
0.8087171316146851,
0.30871716141700745
],
[
0.30871716141700745,
0.6912828683853149,
0.30871716141700745
],
[
0.30871716141700745,
0.8087171316146851,
0.19128285348415375
],
[
0.6912828683853149,
0.30871716141700745,
0.6912828683853149
],
[
0.6912828683853149,
0.19128285348415375,
0.8087171316146851
],
[
0.8087171316146851,
0.19128285348415375,
0.6912828683853149
],
[
0.19128285348415375,
0.6912828683853149,
0.19128285348415375
]
] |
{
"a": 16.040109634399414,
"b": 16.040109634399414,
"c": 16.040109634399414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ca11Ga7
|
hard_negative
| false
| null | 0
| 0.003296
| -0.437408
| true
|
[
"metallic"
] | null |
mp-30482
|
[
"Ca",
"Tl"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
81,
81,
81,
81
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 8.051653861999512,
"b": 8.051653861999512,
"c": 8.051653861999512,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ca3Tl
|
hard_negative
| false
| null | 0
| 0.068014
| -0.202504
| true
|
[
"metallic"
] | null |
mp-30569
|
[
"Co",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 116
| 2
|
[
[
0,
0.5,
0.7118266820907593
],
[
0.2881733179092407,
0.5,
0
],
[
0.7118266820907593,
0.5,
0
],
[
0,
0.21182669699192047,
0
],
[
0,
0.7881733179092407,
0
],
[
0,
0.5,
0.2881733179092407
],
[
0,
0,
0.21182669699192047
],
[
0.2881733179092407,
0,
0.5
],
[
0.7118266820907593,
0,
0.5
],
[
0,
0.7118266820907593,
0.5
],
[
0,
0.2881733179092407,
0.5
],
[
0,
0,
0.7881733179092407
],
[
0.5,
0.5,
0.21182669699192047
],
[
0.7881733179092407,
0.5,
0.5
],
[
0.21182669699192047,
0.5,
0.5
],
[
0.5,
0.21182669699192047,
0.5
],
[
0.5,
0.7881733179092407,
0.5
],
[
0.5,
0.5,
0.7881733179092407
],
[
0.5,
0,
0.7118266820907593
],
[
0.7881733179092407,
0,
0
],
[
0.21182669699192047,
0,
0
],
[
0.5,
0.7118266820907593,
0
],
[
0.5,
0.2881733179092407,
0
],
[
0.5,
0,
0.2881733179092407
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.5
],
[
0,
0.75,
0.25
],
[
0.5,
0.75,
0.25
],
[
0.75,
0.75,
0
],
[
0.75,
0.5,
0.25
],
[
0.75,
0,
0.25
],
[
0.8779299855232239,
0.6220700144767761,
0.8779299855232239
],
[
0.12207001447677612,
0.6220700144767761,
0.8779299855232239
],
[
0.8779299855232239,
0.6220700144767761,
0.12207001447677612
],
[
0.8779299855232239,
0.3779299855232239,
0.8779299855232239
],
[
0.12207001447677612,
0.3779299855232239,
0.8779299855232239
],
[
0.12207001447677612,
0.6220700144767761,
0.12207001447677612
],
[
0.8779299855232239,
0.3779299855232239,
0.12207001447677612
],
[
0.12207001447677612,
0.3779299855232239,
0.12207001447677612
],
[
0.17396757006645203,
0.326032429933548,
0.6739675998687744
],
[
0.8260324001312256,
0.8260324001312256,
0.17396757006645203
],
[
0.6739675998687744,
0.8260324001312256,
0.326032429933548
],
[
0.6739675998687744,
0.6739675998687744,
0.17396757006645203
],
[
0.326032429933548,
0.17396757006645203,
0.6739675998687744
],
[
0.326032429933548,
0.326032429933548,
0.8260324001312256
],
[
0.17396757006645203,
0.17396757006645203,
0.8260324001312256
],
[
0.8260324001312256,
0.6739675998687744,
0.326032429933548
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0
],
[
0,
0.25,
0.75
],
[
0.5,
0.25,
0.75
],
[
0.75,
0.25,
0.5
],
[
0.75,
0,
0.75
],
[
0.75,
0.5,
0.75
],
[
0.8779299855232239,
0.12207001447677612,
0.3779299855232239
],
[
0.12207001447677612,
0.12207001447677612,
0.3779299855232239
],
[
0.8779299855232239,
0.12207001447677612,
0.6220700144767761
],
[
0.8779299855232239,
0.8779299855232239,
0.3779299855232239
],
[
0.12207001447677612,
0.8779299855232239,
0.3779299855232239
],
[
0.12207001447677612,
0.12207001447677612,
0.6220700144767761
],
[
0.8779299855232239,
0.8779299855232239,
0.6220700144767761
],
[
0.12207001447677612,
0.8779299855232239,
0.6220700144767761
],
[
0.17396757006645203,
0.8260324001312256,
0.17396757006645203
],
[
0.8260324001312256,
0.326032429933548,
0.6739675998687744
],
[
0.6739675998687744,
0.326032429933548,
0.8260324001312256
],
[
0.6739675998687744,
0.17396757006645203,
0.6739675998687744
],
[
0.326032429933548,
0.6739675998687744,
0.17396757006645203
],
[
0.326032429933548,
0.8260324001312256,
0.326032429933548
],
[
0.17396757006645203,
0.6739675998687744,
0.326032429933548
],
[
0.8260324001312256,
0.17396757006645203,
0.8260324001312256
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0
],
[
0.5,
0.75,
0.75
],
[
0,
0.75,
0.75
],
[
0.25,
0.75,
0.5
],
[
0.25,
0.5,
0.75
],
[
0.25,
0,
0.75
],
[
0.3779299855232239,
0.6220700144767761,
0.3779299855232239
],
[
0.6220700144767761,
0.6220700144767761,
0.3779299855232239
],
[
0.3779299855232239,
0.6220700144767761,
0.6220700144767761
],
[
0.3779299855232239,
0.3779299855232239,
0.3779299855232239
],
[
0.6220700144767761,
0.3779299855232239,
0.3779299855232239
],
[
0.6220700144767761,
0.6220700144767761,
0.6220700144767761
],
[
0.3779299855232239,
0.3779299855232239,
0.6220700144767761
],
[
0.6220700144767761,
0.3779299855232239,
0.6220700144767761
],
[
0.6739675998687744,
0.326032429933548,
0.17396757006645203
],
[
0.326032429933548,
0.8260324001312256,
0.6739675998687744
],
[
0.17396757006645203,
0.8260324001312256,
0.8260324001312256
],
[
0.17396757006645203,
0.6739675998687744,
0.6739675998687744
],
[
0.8260324001312256,
0.17396757006645203,
0.17396757006645203
],
[
0.8260324001312256,
0.326032429933548,
0.326032429933548
],
[
0.6739675998687744,
0.17396757006645203,
0.326032429933548
],
[
0.326032429933548,
0.6739675998687744,
0.8260324001312256
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.5
],
[
0.5,
0.25,
0.25
],
[
0,
0.25,
0.25
],
[
0.25,
0.25,
0
],
[
0.25,
0,
0.25
],
[
0.25,
0.5,
0.25
],
[
0.3779299855232239,
0.12207001447677612,
0.8779299855232239
],
[
0.6220700144767761,
0.12207001447677612,
0.8779299855232239
],
[
0.3779299855232239,
0.12207001447677612,
0.12207001447677612
],
[
0.3779299855232239,
0.8779299855232239,
0.8779299855232239
],
[
0.6220700144767761,
0.8779299855232239,
0.8779299855232239
],
[
0.6220700144767761,
0.12207001447677612,
0.12207001447677612
],
[
0.3779299855232239,
0.8779299855232239,
0.12207001447677612
],
[
0.6220700144767761,
0.8779299855232239,
0.12207001447677612
],
[
0.6739675998687744,
0.8260324001312256,
0.6739675998687744
],
[
0.326032429933548,
0.326032429933548,
0.17396757006645203
],
[
0.17396757006645203,
0.326032429933548,
0.326032429933548
],
[
0.17396757006645203,
0.17396757006645203,
0.17396757006645203
],
[
0.8260324001312256,
0.6739675998687744,
0.6739675998687744
],
[
0.8260324001312256,
0.8260324001312256,
0.8260324001312256
],
[
0.6739675998687744,
0.6739675998687744,
0.8260324001312256
],
[
0.326032429933548,
0.17396757006645203,
0.326032429933548
]
] |
{
"a": 11.477510452270508,
"b": 11.477510452270508,
"c": 11.477510452270508,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Zr6Co23
|
hard_negative
| false
| null | 0
| 0
| -0.201585
| true
|
[
"metallic"
] | null |
mp-30615
|
[
"Zn",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 116
| 2
|
[
[
0,
0.2936013638973236,
0.5
],
[
0,
0,
0.20639865100383759
],
[
0,
0,
0.7936013340950012
],
[
0.7063986659049988,
0,
0.5
],
[
0.2936013638973236,
0,
0.5
],
[
0,
0.7063986659049988,
0.5
],
[
0,
0.7936013340950012,
0
],
[
0,
0.5,
0.7063986659049988
],
[
0,
0.5,
0.2936013638973236
],
[
0.7063986659049988,
0.5,
0
],
[
0.2936013638973236,
0.5,
0
],
[
0,
0.20639865100383759,
0
],
[
0.5,
0.2936013638973236,
0
],
[
0.5,
0,
0.7063986659049988
],
[
0.5,
0,
0.2936013638973236
],
[
0.20639865100383759,
0,
0
],
[
0.7936013340950012,
0,
0
],
[
0.5,
0.7063986659049988,
0
],
[
0.5,
0.7936013340950012,
0.5
],
[
0.5,
0.5,
0.20639865100383759
],
[
0.5,
0.5,
0.7936013340950012
],
[
0.20639865100383759,
0.5,
0.5
],
[
0.7936013340950012,
0.5,
0.5
],
[
0.5,
0.20639865100383759,
0.5
],
[
0.8284322619438171,
0.32843226194381714,
0.32843226194381714
],
[
0.17156773805618286,
0.8284322619438171,
0.8284322619438171
],
[
0.32843226194381714,
0.8284322619438171,
0.6715677380561829
],
[
0.32843226194381714,
0.6715677380561829,
0.8284322619438171
],
[
0.6715677380561829,
0.17156773805618286,
0.32843226194381714
],
[
0.6715677380561829,
0.32843226194381714,
0.17156773805618286
],
[
0,
0,
0.5
],
[
0.25,
0,
0.25
],
[
0,
0.25,
0.25
],
[
0,
0.75,
0.25
],
[
0.75,
0,
0.25
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0
],
[
0.8771205544471741,
0.8771205544471741,
0.3771205544471741
],
[
0.12287946045398712,
0.8771205544471741,
0.3771205544471741
],
[
0.8771205544471741,
0.12287946045398712,
0.3771205544471741
],
[
0.8771205544471741,
0.8771205544471741,
0.6228794455528259
],
[
0.12287946045398712,
0.8771205544471741,
0.6228794455528259
],
[
0.12287946045398712,
0.12287946045398712,
0.3771205544471741
],
[
0.8771205544471741,
0.12287946045398712,
0.6228794455528259
],
[
0.12287946045398712,
0.12287946045398712,
0.6228794455528259
],
[
0.17156773805618286,
0.6715677380561829,
0.6715677380561829
],
[
0.8284322619438171,
0.17156773805618286,
0.17156773805618286
],
[
0.8284322619438171,
0.8284322619438171,
0.8284322619438171
],
[
0.17156773805618286,
0.32843226194381714,
0.32843226194381714
],
[
0.32843226194381714,
0.32843226194381714,
0.17156773805618286
],
[
0.32843226194381714,
0.17156773805618286,
0.32843226194381714
],
[
0.6715677380561829,
0.6715677380561829,
0.8284322619438171
],
[
0.6715677380561829,
0.8284322619438171,
0.6715677380561829
],
[
0,
0.5,
0
],
[
0.25,
0.5,
0.75
],
[
0,
0.75,
0.75
],
[
0,
0.25,
0.75
],
[
0.75,
0.5,
0.75
],
[
0.25,
0.25,
0
],
[
0.75,
0.75,
0.5
],
[
0.8771205544471741,
0.3771205544471741,
0.8771205544471741
],
[
0.12287946045398712,
0.3771205544471741,
0.8771205544471741
],
[
0.8771205544471741,
0.6228794455528259,
0.8771205544471741
],
[
0.8771205544471741,
0.3771205544471741,
0.12287946045398712
],
[
0.12287946045398712,
0.3771205544471741,
0.12287946045398712
],
[
0.12287946045398712,
0.6228794455528259,
0.8771205544471741
],
[
0.8771205544471741,
0.6228794455528259,
0.12287946045398712
],
[
0.12287946045398712,
0.6228794455528259,
0.12287946045398712
],
[
0.17156773805618286,
0.17156773805618286,
0.17156773805618286
],
[
0.8284322619438171,
0.6715677380561829,
0.6715677380561829
],
[
0.32843226194381714,
0.32843226194381714,
0.8284322619438171
],
[
0.6715677380561829,
0.8284322619438171,
0.32843226194381714
],
[
0.8284322619438171,
0.8284322619438171,
0.17156773805618286
],
[
0.8284322619438171,
0.6715677380561829,
0.32843226194381714
],
[
0.17156773805618286,
0.17156773805618286,
0.8284322619438171
],
[
0.17156773805618286,
0.32843226194381714,
0.6715677380561829
],
[
0.5,
0,
0
],
[
0.75,
0,
0.75
],
[
0.5,
0.25,
0.75
],
[
0.5,
0.75,
0.75
],
[
0.25,
0,
0.75
],
[
0.75,
0.75,
0
],
[
0.25,
0.25,
0.5
],
[
0.3771205544471741,
0.8771205544471741,
0.8771205544471741
],
[
0.6228794455528259,
0.8771205544471741,
0.8771205544471741
],
[
0.3771205544471741,
0.12287946045398712,
0.8771205544471741
],
[
0.3771205544471741,
0.8771205544471741,
0.12287946045398712
],
[
0.6228794455528259,
0.8771205544471741,
0.12287946045398712
],
[
0.6228794455528259,
0.12287946045398712,
0.8771205544471741
],
[
0.3771205544471741,
0.12287946045398712,
0.12287946045398712
],
[
0.6228794455528259,
0.12287946045398712,
0.12287946045398712
],
[
0.6715677380561829,
0.6715677380561829,
0.17156773805618286
],
[
0.32843226194381714,
0.17156773805618286,
0.6715677380561829
],
[
0.32843226194381714,
0.8284322619438171,
0.32843226194381714
],
[
0.6715677380561829,
0.32843226194381714,
0.8284322619438171
],
[
0.8284322619438171,
0.32843226194381714,
0.6715677380561829
],
[
0.8284322619438171,
0.17156773805618286,
0.8284322619438171
],
[
0.17156773805618286,
0.6715677380561829,
0.32843226194381714
],
[
0.17156773805618286,
0.8284322619438171,
0.17156773805618286
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.5,
0.25
],
[
0.5,
0.75,
0.25
],
[
0.5,
0.25,
0.25
],
[
0.25,
0.5,
0.25
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0
],
[
0.3771205544471741,
0.3771205544471741,
0.3771205544471741
],
[
0.6228794455528259,
0.3771205544471741,
0.3771205544471741
],
[
0.3771205544471741,
0.6228794455528259,
0.3771205544471741
],
[
0.3771205544471741,
0.3771205544471741,
0.6228794455528259
],
[
0.6228794455528259,
0.3771205544471741,
0.6228794455528259
],
[
0.6228794455528259,
0.6228794455528259,
0.3771205544471741
],
[
0.3771205544471741,
0.6228794455528259,
0.6228794455528259
],
[
0.6228794455528259,
0.6228794455528259,
0.6228794455528259
],
[
0.6715677380561829,
0.17156773805618286,
0.6715677380561829
],
[
0.32843226194381714,
0.6715677380561829,
0.17156773805618286
]
] |
{
"a": 12.478303909301758,
"b": 12.478303909301758,
"c": 12.478303909301758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Er6Zn23
|
hard_negative
| false
| null | 0
| 0.012331
| -0.342668
| true
|
[
"metallic"
] | null |
mp-30641
|
[
"Fe",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 116
| 2
|
[
[
0.5,
0,
0.7091609835624695
],
[
0.7908390164375305,
0,
0
],
[
0.20916099846363068,
0,
0
],
[
0.5,
0.7091609835624695,
0
],
[
0.5,
0.29083898663520813,
0
],
[
0,
0,
0.7908390164375305
],
[
0.5,
0.5,
0.20916099846363068
],
[
0.7908390164375305,
0.5,
0.5
],
[
0.20916099846363068,
0.5,
0.5
],
[
0.5,
0.20916099846363068,
0.5
],
[
0.5,
0.7908390164375305,
0.5
],
[
0,
0.5,
0.29083898663520813
],
[
0,
0,
0.20916099846363068
],
[
0.29083898663520813,
0,
0.5
],
[
0.7091609835624695,
0,
0.5
],
[
0,
0.7091609835624695,
0.5
],
[
0,
0.29083898663520813,
0.5
],
[
0.5,
0,
0.29083898663520813
],
[
0,
0.5,
0.7091609835624695
],
[
0.29083898663520813,
0.5,
0
],
[
0.7091609835624695,
0.5,
0
],
[
0,
0.20916099846363068,
0
],
[
0,
0.7908390164375305,
0
],
[
0.5,
0.5,
0.7908390164375305
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0
],
[
0,
0.25,
0.75
],
[
0,
0.75,
0.75
],
[
0.25,
0.25,
0
],
[
0.75,
0,
0.75
],
[
0.25,
0,
0.75
],
[
0.3780733346939087,
0.12192666530609131,
0.8780733346939087
],
[
0.6219266653060913,
0.12192666530609131,
0.8780733346939087
],
[
0.8780733346939087,
0.12192666530609131,
0.6219266653060913
],
[
0.3780733346939087,
0.8780733346939087,
0.8780733346939087
],
[
0.6219266653060913,
0.8780733346939087,
0.8780733346939087
],
[
0.12192666530609131,
0.12192666530609131,
0.6219266653060913
],
[
0.8780733346939087,
0.8780733346939087,
0.6219266653060913
],
[
0.12192666530609131,
0.8780733346939087,
0.6219266653060913
],
[
0.17603366076946259,
0.3239663243293762,
0.6760336756706238
],
[
0.3239663243293762,
0.8239663243293762,
0.6760336756706238
],
[
0.17603366076946259,
0.8239663243293762,
0.8239663243293762
],
[
0.17603366076946259,
0.6760336756706238,
0.6760336756706238
],
[
0.3239663243293762,
0.17603366076946259,
0.6760336756706238
],
[
0.3239663243293762,
0.3239663243293762,
0.8239663243293762
],
[
0.17603366076946259,
0.17603366076946259,
0.8239663243293762
],
[
0.3239663243293762,
0.6760336756706238,
0.8239663243293762
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.5
],
[
0,
0.75,
0.25
],
[
0,
0.25,
0.25
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.5,
0.25
],
[
0.25,
0.5,
0.25
],
[
0.3780733346939087,
0.6219266653060913,
0.3780733346939087
],
[
0.6219266653060913,
0.6219266653060913,
0.3780733346939087
],
[
0.8780733346939087,
0.6219266653060913,
0.12192666530609131
],
[
0.3780733346939087,
0.3780733346939087,
0.3780733346939087
],
[
0.6219266653060913,
0.3780733346939087,
0.3780733346939087
],
[
0.12192666530609131,
0.6219266653060913,
0.12192666530609131
],
[
0.8780733346939087,
0.3780733346939087,
0.12192666530609131
],
[
0.12192666530609131,
0.3780733346939087,
0.12192666530609131
],
[
0.17603366076946259,
0.8239663243293762,
0.17603366076946259
],
[
0.3239663243293762,
0.3239663243293762,
0.17603366076946259
],
[
0.17603366076946259,
0.3239663243293762,
0.3239663243293762
],
[
0.17603366076946259,
0.17603366076946259,
0.17603366076946259
],
[
0.3239663243293762,
0.6760336756706238,
0.17603366076946259
],
[
0.3239663243293762,
0.8239663243293762,
0.3239663243293762
],
[
0.17603366076946259,
0.6760336756706238,
0.3239663243293762
],
[
0.3239663243293762,
0.17603366076946259,
0.3239663243293762
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.5
],
[
0.5,
0.25,
0.25
],
[
0.5,
0.75,
0.25
],
[
0.75,
0.25,
0.5
],
[
0.25,
0,
0.25
],
[
0.75,
0,
0.25
],
[
0.8780733346939087,
0.12192666530609131,
0.3780733346939087
],
[
0.12192666530609131,
0.12192666530609131,
0.3780733346939087
],
[
0.3780733346939087,
0.12192666530609131,
0.12192666530609131
],
[
0.8780733346939087,
0.8780733346939087,
0.3780733346939087
],
[
0.12192666530609131,
0.8780733346939087,
0.3780733346939087
],
[
0.6219266653060913,
0.12192666530609131,
0.12192666530609131
],
[
0.3780733346939087,
0.8780733346939087,
0.12192666530609131
],
[
0.6219266653060913,
0.8780733346939087,
0.12192666530609131
],
[
0.6760336756706238,
0.3239663243293762,
0.17603366076946259
],
[
0.8239663243293762,
0.8239663243293762,
0.17603366076946259
],
[
0.6760336756706238,
0.8239663243293762,
0.3239663243293762
],
[
0.6760336756706238,
0.6760336756706238,
0.17603366076946259
],
[
0.8239663243293762,
0.17603366076946259,
0.17603366076946259
],
[
0.8239663243293762,
0.3239663243293762,
0.3239663243293762
],
[
0.6760336756706238,
0.17603366076946259,
0.3239663243293762
],
[
0.8239663243293762,
0.6760336756706238,
0.3239663243293762
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0
],
[
0.5,
0.75,
0.75
],
[
0.5,
0.25,
0.75
],
[
0.75,
0.75,
0
],
[
0.25,
0.5,
0.75
],
[
0.75,
0.5,
0.75
],
[
0.8780733346939087,
0.6219266653060913,
0.8780733346939087
],
[
0.12192666530609131,
0.6219266653060913,
0.8780733346939087
],
[
0.3780733346939087,
0.6219266653060913,
0.6219266653060913
],
[
0.8780733346939087,
0.3780733346939087,
0.8780733346939087
],
[
0.12192666530609131,
0.3780733346939087,
0.8780733346939087
],
[
0.6219266653060913,
0.6219266653060913,
0.6219266653060913
],
[
0.3780733346939087,
0.3780733346939087,
0.6219266653060913
],
[
0.6219266653060913,
0.3780733346939087,
0.6219266653060913
],
[
0.6760336756706238,
0.8239663243293762,
0.6760336756706238
],
[
0.8239663243293762,
0.3239663243293762,
0.6760336756706238
],
[
0.6760336756706238,
0.3239663243293762,
0.8239663243293762
],
[
0.6760336756706238,
0.17603366076946259,
0.6760336756706238
],
[
0.8239663243293762,
0.6760336756706238,
0.6760336756706238
],
[
0.8239663243293762,
0.8239663243293762,
0.8239663243293762
],
[
0.6760336756706238,
0.6760336756706238,
0.8239663243293762
],
[
0.8239663243293762,
0.17603366076946259,
0.8239663243293762
]
] |
{
"a": 12.04397201538086,
"b": 12.04397201538086,
"c": 12.04397201538086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Y6Fe23
|
hard_negative
| false
| null | 0
| 0.00985
| -0.032772
| true
|
[
"metallic"
] | null |
mp-30760
|
[
"Li",
"Pb"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
82,
82,
82,
82
] | 16
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.633846759796143,
"b": 6.633846759796143,
"c": 6.633846759796143,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Li3Pb
|
hard_negative
| true
| 12
| 0
| 0.00196
| -0.321598
| true
|
[
"li",
"metallic"
] | null |
mp-30765
|
[
"Li",
"Pt"
] |
[
3,
3,
3,
3,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 32
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0,
0.25
],
[
0,
0.25,
0.25
],
[
0,
0.75,
0.25
],
[
0.75,
0,
0.25
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0
],
[
0,
0.5,
0.5
],
[
0.25,
0.5,
0.75
],
[
0,
0.75,
0.75
],
[
0,
0.25,
0.75
],
[
0.75,
0.5,
0.75
],
[
0.25,
0.25,
0
],
[
0.75,
0.75,
0.5
],
[
0.5,
0,
0.5
],
[
0.75,
0,
0.75
],
[
0.5,
0.25,
0.75
],
[
0.5,
0.75,
0.75
],
[
0.25,
0,
0.75
],
[
0.75,
0.75,
0
],
[
0.25,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.5,
0.25
],
[
0.5,
0.75,
0.25
],
[
0.5,
0.25,
0.25
],
[
0.25,
0.5,
0.25
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0
]
] |
{
"a": 7.800219535827637,
"b": 7.800219535827637,
"c": 7.800219535827637,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LiPt7
|
hard_negative
| true
| 4
| 0
| 0
| -0.301626
| true
|
[
"li",
"metallic"
] | null |
mp-30779
|
[
"Mg",
"Sm"
] |
[
62,
62,
62,
62,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 7.349924564361572,
"b": 7.349924564361572,
"c": 7.349924564361572,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SmMg3
|
hard_negative
| false
| null | 0
| 0
| -0.082708
| true
|
[
"metallic"
] | null |
mp-30782
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 116
| 2
|
[
[
0,
0,
0.20678287744522095
],
[
0.29321712255477905,
0,
0.5
],
[
0.706782877445221,
0,
0.5
],
[
0.5,
0.20678287744522095,
0.5
],
[
0,
0.29321712255477905,
0.5
],
[
0,
0,
0.793217122554779
],
[
0,
0.5,
0.706782877445221
],
[
0.29321712255477905,
0.5,
0
],
[
0.706782877445221,
0.5,
0
],
[
0.5,
0.706782877445221,
0
],
[
0,
0.793217122554779,
0
],
[
0,
0.5,
0.29321712255477905
],
[
0.5,
0,
0.706782877445221
],
[
0.793217122554779,
0,
0
],
[
0.20678287744522095,
0,
0
],
[
0,
0.20678287744522095,
0
],
[
0.5,
0.29321712255477905,
0
],
[
0.5,
0,
0.29321712255477905
],
[
0.5,
0.5,
0.20678287744522095
],
[
0.793217122554779,
0.5,
0.5
],
[
0.20678287744522095,
0.5,
0.5
],
[
0,
0.706782877445221,
0.5
],
[
0.5,
0.793217122554779,
0.5
],
[
0.5,
0.5,
0.793217122554779
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.5,
0.25,
0.25
],
[
0,
0.25,
0.25
],
[
0.25,
0.25,
0
],
[
0.25,
0,
0.25
],
[
0.75,
0,
0.25
],
[
0.877773642539978,
0.12222632765769958,
0.3777736723423004
],
[
0.12222632765769958,
0.12222632765769958,
0.3777736723423004
],
[
0.877773642539978,
0.12222632765769958,
0.622226357460022
],
[
0.3777736723423004,
0.3777736723423004,
0.3777736723423004
],
[
0.622226357460022,
0.3777736723423004,
0.3777736723423004
],
[
0.12222632765769958,
0.12222632765769958,
0.622226357460022
],
[
0.3777736723423004,
0.3777736723423004,
0.622226357460022
],
[
0.622226357460022,
0.3777736723423004,
0.622226357460022
],
[
0.17455460131168365,
0.32544541358947754,
0.6745545864105225
],
[
0.32544541358947754,
0.32544541358947754,
0.17455460131168365
],
[
0.17455460131168365,
0.32544541358947754,
0.32544541358947754
],
[
0.17455460131168365,
0.17455460131168365,
0.17455460131168365
],
[
0.32544541358947754,
0.17455460131168365,
0.6745545864105225
],
[
0.32544541358947754,
0.32544541358947754,
0.8254454135894775
],
[
0.17455460131168365,
0.17455460131168365,
0.8254454135894775
],
[
0.32544541358947754,
0.17455460131168365,
0.32544541358947754
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0
],
[
0.5,
0.75,
0.75
],
[
0,
0.75,
0.75
],
[
0.25,
0.75,
0.5
],
[
0.25,
0.5,
0.75
],
[
0.75,
0.5,
0.75
],
[
0.877773642539978,
0.622226357460022,
0.877773642539978
],
[
0.12222632765769958,
0.622226357460022,
0.877773642539978
],
[
0.877773642539978,
0.622226357460022,
0.12222632765769958
],
[
0.3777736723423004,
0.877773642539978,
0.877773642539978
],
[
0.622226357460022,
0.877773642539978,
0.877773642539978
],
[
0.12222632765769958,
0.622226357460022,
0.12222632765769958
],
[
0.3777736723423004,
0.877773642539978,
0.12222632765769958
],
[
0.622226357460022,
0.877773642539978,
0.12222632765769958
],
[
0.17455460131168365,
0.8254454135894775,
0.17455460131168365
],
[
0.32544541358947754,
0.8254454135894775,
0.6745545864105225
],
[
0.17455460131168365,
0.8254454135894775,
0.8254454135894775
],
[
0.17455460131168365,
0.6745545864105225,
0.6745545864105225
],
[
0.32544541358947754,
0.6745545864105225,
0.17455460131168365
],
[
0.32544541358947754,
0.8254454135894775,
0.32544541358947754
],
[
0.17455460131168365,
0.6745545864105225,
0.32544541358947754
],
[
0.32544541358947754,
0.6745545864105225,
0.8254454135894775
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0
],
[
0,
0.25,
0.75
],
[
0.5,
0.25,
0.75
],
[
0.75,
0.25,
0.5
],
[
0.75,
0,
0.75
],
[
0.25,
0,
0.75
],
[
0.3777736723423004,
0.12222632765769958,
0.877773642539978
],
[
0.622226357460022,
0.12222632765769958,
0.877773642539978
],
[
0.3777736723423004,
0.12222632765769958,
0.12222632765769958
],
[
0.877773642539978,
0.3777736723423004,
0.877773642539978
],
[
0.12222632765769958,
0.3777736723423004,
0.877773642539978
],
[
0.622226357460022,
0.12222632765769958,
0.12222632765769958
],
[
0.877773642539978,
0.3777736723423004,
0.12222632765769958
],
[
0.12222632765769958,
0.3777736723423004,
0.12222632765769958
],
[
0.6745545864105225,
0.32544541358947754,
0.17455460131168365
],
[
0.8254454135894775,
0.32544541358947754,
0.6745545864105225
],
[
0.6745545864105225,
0.32544541358947754,
0.8254454135894775
],
[
0.6745545864105225,
0.17455460131168365,
0.6745545864105225
],
[
0.8254454135894775,
0.17455460131168365,
0.17455460131168365
],
[
0.8254454135894775,
0.32544541358947754,
0.32544541358947754
],
[
0.6745545864105225,
0.17455460131168365,
0.32544541358947754
],
[
0.8254454135894775,
0.17455460131168365,
0.8254454135894775
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.5
],
[
0,
0.75,
0.25
],
[
0.5,
0.75,
0.25
],
[
0.75,
0.75,
0
],
[
0.75,
0.5,
0.25
],
[
0.25,
0.5,
0.25
],
[
0.3777736723423004,
0.622226357460022,
0.3777736723423004
],
[
0.622226357460022,
0.622226357460022,
0.3777736723423004
],
[
0.3777736723423004,
0.622226357460022,
0.622226357460022
],
[
0.877773642539978,
0.877773642539978,
0.3777736723423004
],
[
0.12222632765769958,
0.877773642539978,
0.3777736723423004
],
[
0.622226357460022,
0.622226357460022,
0.622226357460022
],
[
0.877773642539978,
0.877773642539978,
0.622226357460022
],
[
0.12222632765769958,
0.877773642539978,
0.622226357460022
],
[
0.6745545864105225,
0.8254454135894775,
0.6745545864105225
],
[
0.8254454135894775,
0.8254454135894775,
0.17455460131168365
],
[
0.6745545864105225,
0.8254454135894775,
0.32544541358947754
],
[
0.6745545864105225,
0.6745545864105225,
0.17455460131168365
],
[
0.8254454135894775,
0.6745545864105225,
0.6745545864105225
],
[
0.8254454135894775,
0.8254454135894775,
0.8254454135894775
],
[
0.6745545864105225,
0.6745545864105225,
0.8254454135894775
],
[
0.8254454135894775,
0.6745545864105225,
0.32544541358947754
]
] |
{
"a": 14.862092018127441,
"b": 14.862092018127441,
"c": 14.862092018127441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Sr6Mg23
|
hard_negative
| false
| null | 0
| 0
| -0.070091
| true
|
[
"metallic"
] | null |
mp-31222
|
[
"Mn",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 116
| 2
|
[
[
0.5,
0,
0.7915239930152893
],
[
0.7084760069847107,
0,
0
],
[
0.2915239930152893,
0,
0
],
[
0.5,
0.7915239930152893,
0
],
[
0.5,
0.2084760069847107,
0
],
[
0,
0,
0.7084760069847107
],
[
0.5,
0.5,
0.2915239930152893
],
[
0.7084760069847107,
0.5,
0.5
],
[
0.2915239930152893,
0.5,
0.5
],
[
0.5,
0.2915239930152893,
0.5
],
[
0.5,
0.7084760069847107,
0.5
],
[
0,
0.5,
0.2084760069847107
],
[
0,
0,
0.2915239930152893
],
[
0.2084760069847107,
0,
0.5
],
[
0.7915239930152893,
0,
0.5
],
[
0,
0.7915239930152893,
0.5
],
[
0,
0.2084760069847107,
0.5
],
[
0.5,
0,
0.2084760069847107
],
[
0,
0.5,
0.7915239930152893
],
[
0.2084760069847107,
0.5,
0
],
[
0.7915239930152893,
0.5,
0
],
[
0,
0.2915239930152893,
0
],
[
0,
0.7084760069847107,
0
],
[
0.5,
0.5,
0.7084760069847107
],
[
0,
0,
0
],
[
0.25,
0.75,
0
],
[
0,
0.25,
0.75
],
[
0,
0.75,
0.75
],
[
0.25,
0.25,
0
],
[
0.75,
0,
0.75
],
[
0.25,
0,
0.75
],
[
0.11761866509914398,
0.3823813199996948,
0.6176186800003052
],
[
0.3823813199996948,
0.8823813199996948,
0.6176186800003052
],
[
0.11761866509914398,
0.8823813199996948,
0.8823813199996948
],
[
0.11761866509914398,
0.6176186800003052,
0.6176186800003052
],
[
0.3823813199996948,
0.11761866509914398,
0.6176186800003052
],
[
0.3823813199996948,
0.3823813199996948,
0.8823813199996948
],
[
0.11761866509914398,
0.11761866509914398,
0.8823813199996948
],
[
0.3823813199996948,
0.6176186800003052,
0.8823813199996948
],
[
0.3194200098514557,
0.1805800050497055,
0.8194199800491333
],
[
0.1805800050497055,
0.6805800199508667,
0.8194199800491333
],
[
0.3194200098514557,
0.6805800199508667,
0.6805800199508667
],
[
0.3194200098514557,
0.8194199800491333,
0.8194199800491333
],
[
0.1805800050497055,
0.3194200098514557,
0.8194199800491333
],
[
0.1805800050497055,
0.1805800050497055,
0.6805800199508667
],
[
0.3194200098514557,
0.3194200098514557,
0.6805800199508667
],
[
0.1805800050497055,
0.8194199800491333,
0.6805800199508667
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.5
],
[
0,
0.75,
0.25
],
[
0,
0.25,
0.25
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.5,
0.25
],
[
0.25,
0.5,
0.25
],
[
0.11761866509914398,
0.8823813199996948,
0.11761866509914398
],
[
0.3823813199996948,
0.3823813199996948,
0.11761866509914398
],
[
0.11761866509914398,
0.3823813199996948,
0.3823813199996948
],
[
0.11761866509914398,
0.11761866509914398,
0.11761866509914398
],
[
0.3823813199996948,
0.6176186800003052,
0.11761866509914398
],
[
0.3823813199996948,
0.8823813199996948,
0.3823813199996948
],
[
0.11761866509914398,
0.6176186800003052,
0.3823813199996948
],
[
0.3823813199996948,
0.11761866509914398,
0.3823813199996948
],
[
0.3194200098514557,
0.6805800199508667,
0.3194200098514557
],
[
0.1805800050497055,
0.1805800050497055,
0.3194200098514557
],
[
0.3194200098514557,
0.1805800050497055,
0.1805800050497055
],
[
0.3194200098514557,
0.3194200098514557,
0.3194200098514557
],
[
0.1805800050497055,
0.8194199800491333,
0.3194200098514557
],
[
0.1805800050497055,
0.6805800199508667,
0.1805800050497055
],
[
0.3194200098514557,
0.8194199800491333,
0.1805800050497055
],
[
0.1805800050497055,
0.3194200098514557,
0.1805800050497055
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.5
],
[
0.5,
0.25,
0.25
],
[
0.5,
0.75,
0.25
],
[
0.75,
0.25,
0.5
],
[
0.25,
0,
0.25
],
[
0.75,
0,
0.25
],
[
0.6176186800003052,
0.3823813199996948,
0.11761866509914398
],
[
0.8823813199996948,
0.8823813199996948,
0.11761866509914398
],
[
0.6176186800003052,
0.8823813199996948,
0.3823813199996948
],
[
0.6176186800003052,
0.6176186800003052,
0.11761866509914398
],
[
0.8823813199996948,
0.11761866509914398,
0.11761866509914398
],
[
0.8823813199996948,
0.3823813199996948,
0.3823813199996948
],
[
0.6176186800003052,
0.11761866509914398,
0.3823813199996948
],
[
0.8823813199996948,
0.6176186800003052,
0.3823813199996948
],
[
0.8194199800491333,
0.1805800050497055,
0.3194200098514557
],
[
0.6805800199508667,
0.6805800199508667,
0.3194200098514557
],
[
0.8194199800491333,
0.6805800199508667,
0.1805800050497055
],
[
0.8194199800491333,
0.8194199800491333,
0.3194200098514557
],
[
0.6805800199508667,
0.3194200098514557,
0.3194200098514557
],
[
0.6805800199508667,
0.1805800050497055,
0.1805800050497055
],
[
0.8194199800491333,
0.3194200098514557,
0.1805800050497055
],
[
0.6805800199508667,
0.8194199800491333,
0.1805800050497055
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0
],
[
0.5,
0.75,
0.75
],
[
0.5,
0.25,
0.75
],
[
0.75,
0.75,
0
],
[
0.25,
0.5,
0.75
],
[
0.75,
0.5,
0.75
],
[
0.6176186800003052,
0.8823813199996948,
0.6176186800003052
],
[
0.8823813199996948,
0.3823813199996948,
0.6176186800003052
],
[
0.6176186800003052,
0.3823813199996948,
0.8823813199996948
],
[
0.6176186800003052,
0.11761866509914398,
0.6176186800003052
],
[
0.8823813199996948,
0.6176186800003052,
0.6176186800003052
],
[
0.8823813199996948,
0.8823813199996948,
0.8823813199996948
],
[
0.6176186800003052,
0.6176186800003052,
0.8823813199996948
],
[
0.8823813199996948,
0.11761866509914398,
0.8823813199996948
],
[
0.8194199800491333,
0.6805800199508667,
0.8194199800491333
],
[
0.6805800199508667,
0.1805800050497055,
0.8194199800491333
],
[
0.8194199800491333,
0.1805800050497055,
0.6805800199508667
],
[
0.8194199800491333,
0.3194200098514557,
0.8194199800491333
],
[
0.6805800199508667,
0.8194199800491333,
0.8194199800491333
],
[
0.6805800199508667,
0.6805800199508667,
0.6805800199508667
],
[
0.8194199800491333,
0.8194199800491333,
0.6805800199508667
],
[
0.6805800199508667,
0.3194200098514557,
0.6805800199508667
]
] |
{
"a": 12.1563138961792,
"b": 12.1563138961792,
"c": 12.1563138961792,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Th6Mn23
|
hard_negative
| false
| null | 0
| 0.055069
| 0.055069
| true
|
[
"metallic"
] | null |
mp-31349
|
[
"Sr",
"In"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
49,
49,
49,
49
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 8.668891906738281,
"b": 8.668891906738281,
"c": 8.668891906738281,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Sr3In
|
hard_negative
| false
| null | 0
| 0.13169
| -0.118911
| true
|
[
"metallic"
] | null |
mp-315
|
[
"F",
"Pb"
] |
[
82,
82,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.915896892547607,
"b": 5.915896892547607,
"c": 5.915896892547607,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PbF2
|
general_inorganic
| false
| null | 4.3938
| 0
| -2.54401
| false
|
[
"halide"
] | null |
mp-32548
|
[
"O",
"Bi"
] |
[
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.511394023895264,
"b": 5.511394023895264,
"c": 5.511394023895264,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BiO2
|
hard_negative
| false
| null | 0
| 0.102036
| -1.357728
| true
|
[
"oxide",
"metallic"
] | null |
mp-32641
|
[
"Li",
"S"
] |
[
3,
3,
3,
3,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.023293972015381,
"b": 5.023293972015381,
"c": 5.023293972015381,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LiS
|
hard_negative
| true
| 4
| 0
| 0.430295
| -0.754848
| true
|
[
"li",
"sulfide",
"metallic"
] | null |
mp-32939
|
[
"O",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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
] | 60
| 2
|
[
[
0,
0.75,
0.75
],
[
0.75,
0,
0.75
],
[
0.25,
0,
0.75
],
[
0.25,
0.75,
0
],
[
0,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0
],
[
0,
0.25,
0.25
],
[
0.75,
0.5,
0.25
],
[
0.25,
0.5,
0.25
],
[
0.25,
0.25,
0.5
],
[
0,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.75,
0.25
],
[
0.25,
0,
0.25
],
[
0.75,
0,
0.25
],
[
0.75,
0.75,
0.5
],
[
0.5,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.25,
0.75
],
[
0.25,
0.5,
0.75
],
[
0.75,
0.5,
0.75
],
[
0.75,
0.25,
0
],
[
0.5,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0
],
[
0.25,
0.75,
0.75
],
[
0.26351800560951233,
0,
0
],
[
0.5,
0,
0.7635179758071899
],
[
0.5,
0.7635179758071899,
0
],
[
0.5,
0.23648199439048767,
0
],
[
0,
0,
0.7364820241928101
],
[
0.7364820241928101,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.26351800560951233,
0.5,
0.5
],
[
0.5,
0.5,
0.26351800560951233
],
[
0.5,
0.26351800560951233,
0.5
],
[
0.5,
0.7364820241928101,
0.5
],
[
0,
0.5,
0.23648199439048767
],
[
0.7364820241928101,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.7635179758071899,
0,
0.5
],
[
0,
0,
0.26351800560951233
],
[
0,
0.7635179758071899,
0.5
],
[
0,
0.23648199439048767,
0.5
],
[
0.5,
0,
0.23648199439048767
],
[
0.23648199439048767,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.7635179758071899,
0.5,
0
],
[
0,
0.5,
0.7635179758071899
],
[
0,
0.26351800560951233,
0
],
[
0,
0.7364820241928101,
0
],
[
0.5,
0.5,
0.7364820241928101
],
[
0.23648199439048767,
0.5,
0
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 8.674285888671875,
"b": 8.674285888671875,
"c": 8.674285888671875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Fe7O8
|
hard_negative
| false
| null | 0
| 0.097942
| -1.458768
| true
|
[
"oxide",
"metallic"
] | null |
mp-342
|
[
"Te",
"Sm"
] |
[
62,
62,
62,
62,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.282648086547852,
"b": 6.282648086547852,
"c": 6.282648086547852,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SmTe
|
hard_negative
| false
| null | 0
| 0
| -1.614376
| true
|
[
"metallic"
] | null |
mp-343
|
[
"N",
"Pr"
] |
[
59,
59,
59,
59,
7,
7,
7,
7
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.213251113891602,
"b": 5.213251113891602,
"c": 5.213251113891602,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PrN
|
hard_negative
| false
| null | 0
| 0
| -1.545794
| true
|
[
"metallic"
] | null |
mp-345
|
[
"B",
"Hf"
] |
[
72,
72,
72,
72,
5,
5,
5,
5
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.837801933288574,
"b": 4.837801933288574,
"c": 4.837801933288574,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
HfB
|
hard_negative
| false
| null | 0
| 0.349917
| -0.463719
| true
|
[
"metallic"
] | null |
mp-36891
|
[
"N",
"Br"
] |
[
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
7,
7,
7,
7
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.9270100593566895,
"b": 6.9270100593566895,
"c": 6.9270100593566895,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Br3N
|
hard_negative
| false
| null | 0
| 1.477386
| 1.477386
| true
|
[
"halide",
"metallic"
] | null |
mp-387
|
[
"Sb",
"Ce"
] |
[
58,
58,
58,
58,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 6.4862823486328125,
"b": 6.4862823486328125,
"c": 6.4862823486328125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CeSb
|
hard_negative
| false
| null | 0
| 0
| -1.407199
| true
|
[
"metallic"
] | null |
mp-408
|
[
"Mg",
"Ge"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
32,
32,
32,
32
] | 12
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.368591785430908,
"b": 6.368591785430908,
"c": 6.368591785430908,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Mg2Ge
|
general_inorganic
| false
| null | 0.1689
| 0
| -0.343897
| false
| null | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.