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-978272
|
[
"Mg",
"Br"
] |
[
12,
12,
12,
12,
12,
12,
35,
35
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.352156162261963,
"b": 4.352156162261963,
"c": 10.74687385559082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3Br
|
hard_negative
| false
| null | 0
| 0.460044
| -0.235096
| true
|
[
"halide",
"metallic"
] | null |
mp-978277
|
[
"Mg",
"Cr"
] |
[
12,
12,
12,
12,
12,
12,
24,
24
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.348373889923096,
"b": 4.348373889923096,
"c": 8.736284255981445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3Cr
|
hard_negative
| false
| null | 0
| 0.28455
| 0.28455
| true
|
[
"metallic"
] | null |
mp-978280
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
12,
12,
31,
31
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.3351263999938965,
"b": 4.3351263999938965,
"c": 8.565949440002441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3Ga
|
hard_negative
| false
| null | 0
| 0.04802
| -0.045771
| true
|
[
"metallic"
] | null |
mp-978283
|
[
"Mg",
"In"
] |
[
12,
12,
12,
12,
12,
12,
49,
49
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.495121479034424,
"b": 4.495121479034424,
"c": 8.834492683410645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3In
|
hard_negative
| false
| null | 0
| 0.016967
| -0.057257
| true
|
[
"metallic"
] | null |
mp-978290
|
[
"Mg",
"Os"
] |
[
12,
12,
12,
12,
12,
12,
76,
76
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.235199928283691,
"b": 4.235199928283691,
"c": 7.710696220397949,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3Os
|
hard_negative
| false
| null | 0
| 0.162259
| 0.084235
| true
|
[
"metallic"
] | null |
mp-978293
|
[
"Mg",
"Pb"
] |
[
12,
12,
12,
12,
12,
12,
82,
82
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.526155471801758,
"b": 4.526155471801758,
"c": 9.159810066223145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3Pb
|
hard_negative
| false
| null | 0
| 0.013848
| -0.013433
| true
|
[
"metallic"
] | null |
mp-978499
|
[
"Si",
"As"
] |
[
14,
14,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.717658042907715,
"b": 3.717658042907715,
"c": 11.093741416931152,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SiAs3
|
hard_negative
| false
| null | 0
| 0.742571
| 0.660623
| true
|
[
"metallic"
] | null |
mp-978508
|
[
"Si",
"Os"
] |
[
14,
14,
14,
14,
14,
14,
76,
76
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.162424087524414,
"b": 4.162424087524414,
"c": 6.285788059234619,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Si3Os
|
hard_negative
| false
| null | 0
| 0.662
| 0.288234
| true
|
[
"metallic"
] | null |
mp-978524
|
[
"Si",
"Ag"
] |
[
14,
14,
14,
14,
14,
14,
47,
47
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.163164138793945,
"b": 4.163164138793945,
"c": 7.3815741539001465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Si3Ag
|
hard_negative
| false
| null | 0
| 0.545993
| 0.545993
| true
|
[
"metallic"
] | null |
mp-978531
|
[
"Sc",
"Pb"
] |
[
21,
21,
21,
21,
21,
21,
82,
82
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.364956378936768,
"b": 4.364956378936768,
"c": 9.952361106872559,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sc3Pb
|
hard_negative
| false
| null | 0
| 0.051051
| -0.339608
| true
|
[
"metallic"
] | null |
mp-978533
|
[
"Si",
"Hg"
] |
[
14,
14,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.316502094268799,
"b": 4.316502094268799,
"c": 9.950398445129395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SiHg3
|
hard_negative
| false
| null | 0
| 0.429909
| 0.429909
| true
|
[
"metallic"
] | null |
mp-978535
|
[
"Sm",
"Dy"
] |
[
62,
62,
66,
66,
66,
66,
66,
66
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.046896934509277,
"b": 5.046896934509277,
"c": 10.079765319824219,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmDy3
|
hard_negative
| false
| null | 0
| 0.037195
| 0.037195
| true
|
[
"metallic"
] | null |
mp-978546
|
[
"Sc",
"Sb"
] |
[
21,
21,
21,
21,
21,
21,
51,
51
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.337244033813477,
"b": 4.337244033813477,
"c": 9.77507209777832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sc3Sb
|
hard_negative
| false
| null | 0
| 0.088494
| -0.57182
| true
|
[
"metallic"
] | null |
mp-978548
|
[
"Sm",
"Er"
] |
[
62,
62,
68,
68,
68,
68,
68,
68
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.014280319213867,
"b": 5.014280319213867,
"c": 9.960002899169922,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmEr3
|
hard_negative
| false
| null | 0
| 0.05637
| 0.05637
| true
|
[
"metallic"
] | null |
mp-978552
|
[
"Si",
"Rh"
] |
[
14,
14,
45,
45,
45,
45,
45,
45
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.867136001586914,
"b": 3.867136001586914,
"c": 7.338687896728516,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SiRh3
|
hard_negative
| false
| null | 0
| 0.196069
| -0.360564
| true
|
[
"metallic"
] | null |
mp-978790
|
[
"Ag",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
47,
47
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.721839904785156,
"b": 4.721839904785156,
"c": 10.317099571228027,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Ag
|
hard_negative
| false
| null | 0
| 0.156278
| 0.005057
| true
|
[
"metallic"
] | null |
mp-978795
|
[
"Sm",
"Hg"
] |
[
62,
62,
62,
62,
62,
62,
80,
80
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.751654148101807,
"b": 4.751654148101807,
"c": 10.10770034790039,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Hg
|
hard_negative
| false
| null | 0
| 0.025569
| -0.196573
| true
|
[
"metallic"
] | null |
mp-978798
|
[
"I",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
53,
53
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.864441871643066,
"b": 4.864441871643066,
"c": 10.847519874572754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3I
|
hard_negative
| false
| null | 0
| 0.366407
| -0.193461
| true
|
[
"halide",
"metallic"
] | null |
mp-978825
|
[
"Cr",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
24,
24
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.816927909851074,
"b": 4.816927909851074,
"c": 9.948222160339355,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Cr
|
hard_negative
| false
| null | 0
| 0.358804
| 0.358804
| true
|
[
"metallic"
] | null |
mp-978828
|
[
"Zn",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
30,
30
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.753114223480225,
"b": 4.753114223480225,
"c": 9.941521644592285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Zn
|
hard_negative
| false
| null | 0
| 0.13605
| -0.028809
| true
|
[
"metallic"
] | null |
mp-978829
|
[
"Sm",
"Hf"
] |
[
62,
62,
62,
62,
62,
62,
72,
72
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.943007946014404,
"b": 4.943007946014404,
"c": 9.796792030334473,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Hf
|
hard_negative
| false
| null | 0
| 0.180307
| 0.180307
| true
|
[
"metallic"
] | null |
mp-978832
|
[
"Pd",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
46,
46
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.471380233764648,
"b": 4.471380233764648,
"c": 10.970060348510742,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Pd
|
hard_negative
| false
| null | 0
| 0.274535
| -0.167643
| true
|
[
"metallic"
] | null |
mp-978849
|
[
"Mg",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
12,
12
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.9701409339904785,
"b": 4.9701409339904785,
"c": 9.954310417175293,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Mg
|
hard_negative
| false
| null | 0
| 0.059755
| 0.017495
| true
|
[
"metallic"
] | null |
mp-978906
|
[
"Sm",
"Dy"
] |
[
62,
62,
62,
62,
62,
62,
66,
66
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.111199378967285,
"b": 5.111199378967285,
"c": 10.179641723632812,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Dy
|
hard_negative
| false
| null | 0
| 0.026838
| 0.026838
| true
|
[
"metallic"
] | null |
mp-978939
|
[
"Sm",
"Th"
] |
[
62,
62,
62,
62,
62,
62,
90,
90
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.111775875091553,
"b": 5.111775875091553,
"c": 10.217344284057617,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Th
|
hard_negative
| false
| null | 0
| 0.069937
| 0.069937
| true
|
[
"metallic"
] | null |
mp-978960
|
[
"Sm",
"Tm"
] |
[
62,
62,
62,
62,
62,
62,
69,
69
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.092830181121826,
"b": 5.092830181121826,
"c": 10.125160217285156,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Tm
|
hard_negative
| false
| null | 0
| 0.031519
| 0.031519
| true
|
[
"metallic"
] | null |
mp-978965
|
[
"Ni",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
28,
28
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.6363301277160645,
"b": 4.6363301277160645,
"c": 9.914046287536621,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Th3Ni
|
hard_negative
| false
| null | 0
| 0.412259
| 0.180521
| true
|
[
"metallic"
] | null |
mp-978967
|
[
"Sr",
"Dy"
] |
[
38,
38,
66,
66,
66,
66,
66,
66
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.188347816467285,
"b": 5.188347816467285,
"c": 10.428418159484863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SrDy3
|
hard_negative
| false
| null | 0
| 0.212147
| 0.212147
| true
|
[
"metallic"
] | null |
mp-978969
|
[
"Au",
"Tl"
] |
[
81,
81,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.2062201499938965,
"b": 4.2062201499938965,
"c": 9.15747356414795,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TlAu3
|
hard_negative
| false
| null | 0
| 0.094839
| 0.077673
| true
|
[
"metallic"
] | null |
mp-978974
|
[
"Rh",
"Sn"
] |
[
50,
50,
45,
45,
45,
45,
45,
45
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.998810291290283,
"b": 3.998810291290283,
"c": 7.597829341888428,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SnRh3
|
hard_negative
| false
| null | 0
| 0.019618
| -0.252363
| true
|
[
"metallic"
] | null |
mp-978993
|
[
"S",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
16,
16
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.655445098876953,
"b": 4.655445098876953,
"c": 10.063712120056152,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Th3S
|
hard_negative
| false
| null | 0
| 0.814995
| -0.198747
| true
|
[
"sulfide",
"metallic"
] | null |
mp-979010
|
[
"Tm",
"Pu"
] |
[
69,
69,
94,
94,
94,
94,
94,
94
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.8119378089904785,
"b": 4.8119378089904785,
"c": 9.555684089660645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TmPu3
|
hard_negative
| false
| null | 0
| 0.175293
| 0.175293
| true
|
[
"metallic"
] | null |
mp-979014
|
[
"Sr",
"Ac"
] |
[
38,
38,
89,
89,
89,
89,
89,
89
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 5.736623764038086,
"b": 5.736623764038086,
"c": 11.36734390258789,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SrAc3
|
hard_negative
| false
| null | 0
| 0.073535
| 0.073535
| true
|
[
"metallic"
] | null |
mp-979028
|
[
"Mg",
"Sm"
] |
[
62,
62,
62,
62,
12,
12
] | 6
| 2
|
[
[
0.5,
0.5,
0.34278225898742676
],
[
0.5,
0.5,
0.6572177410125732
],
[
0,
0,
0.8427822589874268
],
[
0,
0,
0.15721772611141205
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.778094530105591,
"b": 3.778094530105591,
"c": 12.85340404510498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm2Mg
|
hard_negative
| false
| null | 0
| 0.017045
| -0.039301
| true
|
[
"metallic"
] | null |
mp-979038
|
[
"O",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
8,
8
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.504787921905518,
"b": 4.504787921905518,
"c": 10.152480125427246,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Th3O
|
hard_negative
| false
| null | 0
| 1.586494
| -0.051427
| true
|
[
"oxide",
"metallic"
] | null |
mp-979115
|
[
"Ti",
"Ag"
] |
[
22,
22,
22,
22,
47,
47
] | 6
| 2
|
[
[
0,
0,
0.32848939299583435
],
[
0.5,
0.5,
0.17151062190532684
],
[
0.5,
0.5,
0.828489363193512
],
[
0,
0,
0.671510636806488
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.9453282356262207,
"b": 2.9453282356262207,
"c": 11.823915481567383,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti2Ag
|
hard_negative
| false
| null | 0
| 0
| -0.045109
| true
|
[
"metallic"
] | null |
mp-979116
|
[
"Br",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
35,
35
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.912613868713379,
"b": 4.912613868713379,
"c": 10.001912117004395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Th3Br
|
hard_negative
| false
| null | 0
| 0.616533
| -0.061969
| true
|
[
"halide",
"metallic"
] | null |
mp-979254
|
[
"Ge",
"Sn"
] |
[
50,
50,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.364004135131836,
"b": 4.364004135131836,
"c": 8.899324417114258,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SnGe3
|
hard_negative
| false
| null | 0
| 0.292263
| 0.292263
| true
|
[
"metallic"
] | null |
mp-979262
|
[
"F",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
9,
9
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.427696228027344,
"b": 4.427696228027344,
"c": 11.070631980895996,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Tl3F
|
hard_negative
| false
| null | 0
| 0.276407
| -0.659373
| true
|
[
"halide",
"metallic"
] | null |
mp-979268
|
[
"Br",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
35,
35
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.772686004638672,
"b": 4.772686004638672,
"c": 11.643956184387207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Tl3Br
|
hard_negative
| false
| null | 0
| 0.150877
| -0.424634
| true
|
[
"halide",
"metallic"
] | null |
mp-979273
|
[
"Pd",
"Te"
] |
[
52,
52,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.500618934631348,
"b": 4.500618934631348,
"c": 6.659435272216797,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TePd3
|
hard_negative
| false
| null | 0
| 0.059229
| -0.212381
| true
|
[
"metallic"
] | null |
mp-979274
|
[
"Ag",
"U"
] |
[
92,
92,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.791135787963867,
"b": 4.791135787963867,
"c": 7.543022155761719,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
UAg3
|
hard_negative
| false
| null | 0
| 0.367225
| 0.367225
| true
|
[
"metallic"
] | null |
mp-979282
|
[
"Tb",
"U"
] |
[
65,
65,
92,
92,
92,
92,
92,
92
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.41402006149292,
"b": 4.41402006149292,
"c": 9.478285789489746,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TbU3
|
hard_negative
| false
| null | 0
| 0.548307
| 0.548307
| true
|
[
"metallic"
] | null |
mp-979413
|
[
"C",
"W"
] |
[
74,
74,
74,
74,
74,
74,
6,
6
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.528532028198242,
"b": 3.528532028198242,
"c": 9.067472457885742,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
W3C
|
hard_negative
| false
| null | 0
| 1.330667
| 1.253896
| true
|
[
"metallic"
] | null |
mp-979924
|
[
"Y",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
39,
39
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.033608436584473,
"b": 5.033608436584473,
"c": 10.079761505126953,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Dy3Y
|
hard_negative
| false
| null | 0
| 0.054949
| 0.054888
| true
|
[
"metallic"
] | null |
mp-979951
|
[
"Yb",
"U"
] |
[
70,
70,
70,
70,
70,
70,
92,
92
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.879272937774658,
"b": 4.879272937774658,
"c": 9.667516708374023,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Yb3U
|
hard_negative
| false
| null | 0
| 0.225532
| 0.225532
| true
|
[
"metallic"
] | null |
mp-979952
|
[
"Ti",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
22,
22
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.790852069854736,
"b": 4.790852069854736,
"c": 9.314559936523438,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Yb3Ti
|
hard_negative
| false
| null | 0
| 0.150045
| 0.150045
| true
|
[
"metallic"
] | null |
mp-979953
|
[
"Yb",
"Ta"
] |
[
70,
70,
70,
70,
70,
70,
73,
73
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.670123100280762,
"b": 4.670123100280762,
"c": 9.290742874145508,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Yb3Ta
|
hard_negative
| false
| null | 0
| 0.273769
| 0.273769
| true
|
[
"metallic"
] | null |
mp-979982
|
[
"Yb",
"Pu"
] |
[
70,
70,
94,
94,
94,
94,
94,
94
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.663689136505127,
"b": 4.663689136505127,
"c": 9.457822799682617,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YbPu3
|
hard_negative
| false
| null | 0
| 0.074616
| -0.038976
| true
|
[
"metallic"
] | null |
mp-979988
|
[
"Sm",
"Yb"
] |
[
70,
70,
62,
62,
62,
62,
62,
62
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.090991020202637,
"b": 5.090991020202637,
"c": 10.098082542419434,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YbSm3
|
hard_negative
| false
| null | 0
| 0.029404
| 0.027598
| true
|
[
"metallic"
] | null |
mp-980060
|
[
"Ag",
"Tb"
] |
[
65,
65,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.43018913269043,
"b": 4.43018913269043,
"c": 8.229043960571289,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TbAg3
|
hard_negative
| false
| null | 0
| 0.041904
| -0.21835
| true
|
[
"metallic"
] | null |
mp-980070
|
[
"Er",
"Yb"
] |
[
70,
70,
68,
68,
68,
68,
68,
68
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.9417219161987305,
"b": 4.9417219161987305,
"c": 9.919975280761719,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YbEr3
|
hard_negative
| false
| null | 0
| 0.062606
| 0.059964
| true
|
[
"metallic"
] | null |
mp-980188
|
[
"Rb",
"Yb"
] |
[
37,
37,
70,
70,
70,
70,
70,
70
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.261857032775879,
"b": 5.261857032775879,
"c": 10.31322956085205,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
RbYb3
|
hard_negative
| false
| null | 0
| 0.689216
| 0.689216
| true
|
[
"metallic"
] | null |
mp-980192
|
[
"Yb",
"Os"
] |
[
70,
70,
76,
76,
76,
76,
76,
76
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.9826879501342773,
"b": 3.9826879501342773,
"c": 8.117860794067383,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YbOs3
|
hard_negative
| false
| null | 0
| 0.621642
| 0.269443
| true
|
[
"metallic"
] | null |
mp-980196
|
[
"Tm",
"Yb"
] |
[
70,
70,
69,
69,
69,
69,
69,
69
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.9229207038879395,
"b": 4.9229207038879395,
"c": 9.890983581542969,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YbTm3
|
hard_negative
| false
| null | 0
| 0.056877
| 0.05312
| true
|
[
"metallic"
] | null |
mp-980204
|
[
"P",
"Ti"
] |
[
22,
22,
15,
15,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.6322519779205322,
"b": 3.6322519779205322,
"c": 8.83080005645752,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TiP3
|
hard_negative
| false
| null | 0
| 0.555512
| -0.088519
| true
|
[
"metallic"
] | null |
mp-980385
|
[
"Tb",
"Er"
] |
[
65,
65,
65,
65,
65,
65,
68,
68
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.013904094696045,
"b": 5.013904094696045,
"c": 10.07132339477539,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Tb3Er
|
hard_negative
| false
| null | 0
| 0.039592
| 0.039592
| true
|
[
"metallic"
] | null |
mp-980811
|
[
"Mn",
"Tm"
] |
[
69,
69,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.3615730106830597,
0,
0
],
[
0.6384270191192627,
0,
0
],
[
0.5,
0.1384270042181015,
0.5
],
[
0.5,
0.8615729808807373,
0.5
],
[
0.7738800048828125,
0,
0.5
],
[
0.2261199951171875,
0,
0.5
],
[
0.5,
0.7261199951171875,
0
],
[
0.5,
0.2738800048828125,
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
],
[
0.8615729808807373,
0.5,
0.5
],
[
0.1384270042181015,
0.5,
0.5
],
[
0,
0.6384270191192627,
0
],
[
0,
0.3615730106830597,
0
],
[
0.2738800048828125,
0.5,
0
],
[
0.7261199951171875,
0.5,
0
],
[
0,
0.2261199951171875,
0.5
],
[
0,
0.7738800048828125,
0.5
]
] |
{
"a": 8.29576587677002,
"b": 8.29576587677002,
"c": 4.62505578994751,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TmMn12
|
hard_negative
| false
| null | 0
| 0
| -0.014119
| true
|
[
"metallic"
] | null |
mp-980940
|
[
"N",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
7,
7
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.4896979331970215,
"b": 3.4896979331970215,
"c": 8.658432006835938,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti3N
|
hard_negative
| false
| null | 0
| 1.335525
| 0.244811
| true
|
[
"metallic"
] | null |
mp-981200
|
[
"Zn",
"Cd"
] |
[
30,
30,
30,
30,
30,
30,
48,
48
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.028845310211182,
"b": 4.028845310211182,
"c": 8.031410217285156,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Cd
|
hard_negative
| false
| null | 0
| 0.111208
| 0.111208
| true
|
[
"metallic"
] | null |
mp-981210
|
[
"V",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
23,
23
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.623504161834717,
"b": 4.623504161834717,
"c": 9.537280082702637,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Tl3V
|
hard_negative
| false
| null | 0
| 0.508952
| 0.508952
| true
|
[
"metallic"
] | null |
mp-981232
|
[
"Ti",
"Nb"
] |
[
22,
22,
22,
22,
22,
22,
41,
41
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.955142021179199,
"b": 3.955142021179199,
"c": 8.983023643493652,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti3Nb
|
hard_negative
| false
| null | 0
| 0.081936
| 0.081936
| true
|
[
"metallic"
] | null |
mp-981336
|
[
"C",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
6,
6
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6716580390930176,
"b": 3.6716580390930176,
"c": 7.5942277908325195,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3C
|
hard_negative
| false
| null | 0
| 1.045974
| 1.045974
| true
|
[
"metallic"
] | null |
mp-981366
|
[
"N",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
7,
7
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.3770787715911865,
"b": 3.3770787715911865,
"c": 8.538700103759766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3N
|
hard_negative
| false
| null | 0
| 0.769759
| 0.742932
| true
|
[
"metallic"
] | null |
mp-981383
|
[
"Sc",
"Sn"
] |
[
21,
21,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.442076206207275,
"b": 4.442076206207275,
"c": 10.095561981201172,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ScSn3
|
hard_negative
| false
| null | 0
| 0.093649
| -0.261708
| true
|
[
"metallic"
] | null |
mp-981385
|
[
"P",
"Sc"
] |
[
21,
21,
21,
21,
21,
21,
15,
15
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.068595886230469,
"b": 4.068595886230469,
"c": 9.467658042907715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sc3P
|
hard_negative
| false
| null | 0
| 0.341987
| -0.531501
| true
|
[
"metallic"
] | null |
mp-981391
|
[
"Ir",
"Hg"
] |
[
80,
80,
80,
80,
80,
80,
77,
77
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.153078079223633,
"b": 4.153078079223633,
"c": 9.195786476135254,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hg3Ir
|
hard_negative
| false
| null | 0
| 0.459669
| 0.459669
| true
|
[
"metallic"
] | null |
mp-981547
|
[
"H",
"Pr"
] |
[
59,
59,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.7058961391448975,
"b": 3.7058961391448975,
"c": 6.009536266326904,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PrH3
|
general_inorganic
| false
| null | 0.1572
| 0
| -0.603633
| false
| null | null |
mp-981749
|
[
"Tc",
"Ag"
] |
[
43,
43,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.257391929626465,
"b": 4.257391929626465,
"c": 7.759975910186768,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TcAg3
|
hard_negative
| false
| null | 0
| 0.594415
| 0.594415
| true
|
[
"metallic"
] | null |
mp-982008
|
[
"F",
"Hg"
] |
[
80,
80,
80,
80,
80,
80,
9,
9
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.504819869995117,
"b": 4.504819869995117,
"c": 8.351444244384766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hg3F
|
hard_negative
| false
| null | 0
| 0.160469
| -0.496565
| true
|
[
"halide",
"metallic"
] | null |
mp-982018
|
[
"Sb",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
51,
51
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.615228176116943,
"b": 4.615228176116943,
"c": 10.415404319763184,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ho3Sb
|
hard_negative
| false
| null | 0
| 0.142423
| -0.550003
| true
|
[
"metallic"
] | null |
mp-982065
|
[
"Pr",
"Ho"
] |
[
59,
59,
67,
67,
67,
67,
67,
67
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.087653160095215,
"b": 5.087653160095215,
"c": 10.005579948425293,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PrHo3
|
hard_negative
| false
| null | 0
| 0.052447
| 0.052447
| true
|
[
"metallic"
] | null |
mp-982195
|
[
"K",
"Nd"
] |
[
19,
19,
60,
60,
60,
60,
60,
60
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.332220077514648,
"b": 5.332220077514648,
"c": 11.019370079040527,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
KNd3
|
hard_negative
| false
| null | 0
| 0.447399
| 0.447399
| true
|
[
"metallic"
] | null |
mp-982205
|
[
"Rb",
"Cd"
] |
[
37,
37,
37,
37,
37,
37,
48,
48
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.304133892059326,
"b": 6.304133892059326,
"c": 12.761336326599121,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Rb3Cd
|
hard_negative
| false
| null | 0
| 0.081177
| 0.078189
| true
|
[
"metallic"
] | null |
mp-982367
|
[
"Zr",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
40,
40
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.989573955535889,
"b": 4.989573955535889,
"c": 9.935651779174805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Pm3Zr
|
hard_negative
| false
| null | 0
| 0.137912
| 0.137912
| true
|
[
"metallic"
] | null |
mp-982373
|
[
"Zn",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
30,
30
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.777609825134277,
"b": 4.777609825134277,
"c": 10.010408401489258,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Pm3Zn
|
hard_negative
| false
| null | 0
| 0.073314
| -0.039081
| true
|
[
"metallic"
] | null |
mp-982378
|
[
"Na",
"Cr"
] |
[
11,
11,
11,
11,
11,
11,
24,
24
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.957047939300537,
"b": 4.957047939300537,
"c": 9.659429550170898,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Na3Cr
|
hard_negative
| false
| null | 0
| 0.557598
| 0.557598
| true
|
[
"metallic"
] | null |
mp-982381
|
[
"Na",
"Cu"
] |
[
11,
11,
29,
29,
29,
29,
29,
29
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.8001179695129395,
"b": 3.8001179695129395,
"c": 7.811485767364502,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NaCu3
|
hard_negative
| false
| null | 0
| 0.31587
| 0.31587
| true
|
[
"metallic"
] | null |
mp-982448
|
[
"Y",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
39,
39
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.180315017700195,
"b": 5.180315017700195,
"c": 10.180069923400879,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Pm3Y
|
hard_negative
| false
| null | 0
| 0.038134
| 0.038134
| true
|
[
"metallic"
] | null |
mp-982510
|
[
"P",
"Au"
] |
[
15,
15,
15,
15,
15,
15,
79,
79
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.399061918258667,
"b": 3.399061918258667,
"c": 14.848228454589844,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
P3Au
|
hard_negative
| false
| null | 0
| 0.721521
| 0.619504
| true
|
[
"metallic"
] | null |
mp-982597
|
[
"W",
"Pa"
] |
[
91,
91,
91,
91,
91,
91,
74,
74
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.270981788635254,
"b": 4.270981788635254,
"c": 9.973761558532715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Pa3W
|
hard_negative
| false
| null | 0
| 0.301638
| 0.301638
| true
|
[
"metallic"
] | null |
mp-982637
|
[
"Na",
"Mg"
] |
[
11,
11,
11,
11,
11,
11,
12,
12
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.94155216217041,
"b": 4.94155216217041,
"c": 10.464940071105957,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Na3Mg
|
hard_negative
| false
| null | 0
| 0.099734
| 0.099734
| true
|
[
"metallic"
] | null |
mp-982664
|
[
"K",
"In"
] |
[
19,
19,
19,
19,
19,
19,
49,
49
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.791078090667725,
"b": 5.791078090667725,
"c": 11.754560470581055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
K3In
|
hard_negative
| false
| null | 0
| 0.134852
| 0.077478
| true
|
[
"metallic"
] | null |
mp-982871
|
[
"Na",
"Pt"
] |
[
11,
11,
11,
11,
11,
11,
78,
78
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.793484210968018,
"b": 4.793484210968018,
"c": 7.67550802230835,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Na3Pt
|
hard_negative
| false
| null | 0
| 0.088303
| -0.08468
| true
|
[
"metallic"
] | null |
mp-982881
|
[
"Pm",
"Tm"
] |
[
61,
61,
69,
69,
69,
69,
69,
69
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.00473165512085,
"b": 5.00473165512085,
"c": 9.95212459564209,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PmTm3
|
hard_negative
| false
| null | 0
| 0.056562
| 0.051325
| true
|
[
"metallic"
] | null |
mp-982930
|
[
"Hf",
"Tl"
] |
[
72,
72,
81,
81,
81,
81,
81,
81
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.444712162017822,
"b": 4.444712162017822,
"c": 10.11248779296875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HfTl3
|
hard_negative
| false
| null | 0
| 0.254963
| 0.243416
| true
|
[
"metallic"
] | null |
mp-982982
|
[
"H",
"Hf"
] |
[
72,
72,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.0530240535736084,
"b": 3.0530240535736084,
"c": 6.068064212799072,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HfH3
|
hard_negative
| false
| null | 0
| 0.103855
| -0.302841
| true
|
[
"metallic"
] | null |
mp-983365
|
[
"K",
"Hg"
] |
[
19,
19,
19,
19,
19,
19,
80,
80
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.816181659698486,
"b": 5.816181659698486,
"c": 11.414341926574707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
K3Hg
|
hard_negative
| false
| null | 0
| 0.109452
| -0.021143
| true
|
[
"metallic"
] | null |
mp-984050
|
[
"H",
"Bi"
] |
[
83,
83,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.5354158878326416,
"b": 3.5354158878326416,
"c": 6.394867897033691,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BiH3
|
hard_negative
| false
| null | 0
| 0.636004
| 0.636004
| true
|
[
"metallic"
] | null |
mp-984523
|
[
"Ca",
"Cs"
] |
[
55,
55,
20,
20,
20,
20,
20,
20
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 6.043389797210693,
"b": 6.043389797210693,
"c": 11.236902236938477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CsCa3
|
hard_negative
| false
| null | 0
| 0.249876
| 0.249876
| true
|
[
"metallic"
] | null |
mp-984614
|
[
"Br",
"Au"
] |
[
79,
79,
79,
79,
79,
79,
35,
35
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.2032318115234375,
"b": 4.2032318115234375,
"c": 8.968782424926758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Au3Br
|
hard_negative
| false
| null | 0
| 0.423261
| 0.221766
| true
|
[
"halide",
"metallic"
] | null |
mp-984705
|
[
"Ru",
"Er"
] |
[
68,
68,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.020031929016113,
"b": 4.020031929016113,
"c": 8.113648414611816,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ErRu3
|
hard_negative
| false
| null | 0
| 0.401746
| 0.129803
| true
|
[
"metallic"
] | null |
mp-984712
|
[
"Cr",
"Se"
] |
[
24,
24,
24,
24,
24,
24,
34,
34
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.4729840755462646,
"b": 3.4729840755462646,
"c": 8.241957664489746,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Cr3Se
|
hard_negative
| false
| null | 0
| 0.579757
| 0.242079
| true
|
[
"metallic"
] | null |
mp-984715
|
[
"Ba",
"Er"
] |
[
56,
56,
56,
56,
56,
56,
68,
68
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.87556791305542,
"b": 5.87556791305542,
"c": 11.804986000061035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ba3Er
|
hard_negative
| false
| null | 0
| 0.250791
| 0.250791
| true
|
[
"metallic"
] | null |
mp-984772
|
[
"Zn",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
30,
30
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.6357574462890625,
"b": 4.6357574462890625,
"c": 9.352425575256348,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ce3Zn
|
hard_negative
| false
| null | 0
| 0.060166
| -0.050292
| true
|
[
"metallic"
] | null |
mp-984776
|
[
"Be",
"In"
] |
[
4,
4,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.41372013092041,
"b": 4.41372013092041,
"c": 9.441003799438477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BeIn3
|
hard_negative
| false
| null | 0
| 0.461127
| 0.461127
| true
|
[
"metallic"
] | null |
mp-984779
|
[
"Ce",
"Dy"
] |
[
58,
58,
66,
66,
66,
66,
66,
66
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.997560024261475,
"b": 4.997560024261475,
"c": 9.973589897155762,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CeDy3
|
hard_negative
| false
| null | 0
| 0.082771
| 0.082771
| true
|
[
"metallic"
] | null |
mp-984796
|
[
"Ba",
"Th"
] |
[
56,
56,
90,
90,
90,
90,
90,
90
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.208573818206787,
"b": 5.208573818206787,
"c": 10.398209571838379,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BaTh3
|
hard_negative
| false
| null | 0
| 0.373671
| 0.373671
| true
|
[
"metallic"
] | null |
mp-985059
|
[
"La",
"Ac"
] |
[
89,
89,
57,
57,
57,
57,
57,
57
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.425650596618652,
"b": 5.425650596618652,
"c": 10.68980598449707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
AcLa3
|
hard_negative
| false
| null | 0
| 0.025576
| 0.025576
| true
|
[
"metallic"
] | null |
mp-985278
|
[
"F",
"Ac"
] |
[
89,
89,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.9840097427368164,
"b": 3.9840097427368164,
"c": 6.757319927215576,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
AcF3
|
general_inorganic
| false
| null | 6.0693
| 0
| -4.467988
| false
|
[
"halide"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.