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-13161
|
[
"O",
"Zn"
] |
[
30,
8
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.6918559074401855,
"b": 2.6918559074401855,
"c": 2.6918559074401855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZnO
|
hard_negative
| false
| null | 0
| 0.717209
| -1.07369
| true
|
[
"oxide",
"metallic"
] | null |
mp-1327
|
[
"Mg",
"Nd"
] |
[
60,
12
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.891474723815918,
"b": 3.891474723815918,
"c": 3.891474723815918,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdMg
|
hard_negative
| false
| null | 0
| 0
| -0.093786
| true
|
[
"metallic"
] | null |
mp-1335
|
[
"V",
"Fe"
] |
[
23,
26
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.9395062923431396,
"b": 2.9395062923431396,
"c": 2.9395062923431396,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
VFe
|
hard_negative
| false
| null | 0
| 0.02271
| -0.127012
| true
|
[
"metallic"
] | null |
mp-1339
|
[
"Nb",
"Ir"
] |
[
41,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.91340970993042,
"b": 3.91340970993042,
"c": 3.91340970993042,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NbIr3
|
hard_negative
| false
| null | 0
| 0.002251
| -0.609849
| true
|
[
"metallic"
] | null |
mp-13480
|
[
"N",
"Cu"
] |
[
29,
29,
29,
7
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.489490032196045,
"b": 3.489490032196045,
"c": 3.489490032196045,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Cu3N
|
hard_negative
| false
| null | 0
| 0.801885
| 0.801885
| true
|
[
"metallic"
] | null |
mp-13496
|
[
"Zr",
"Pd"
] |
[
40,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.360045909881592,
"b": 3.360045909881592,
"c": 3.360045909881592,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrPd
|
hard_negative
| false
| null | 0
| 0.064526
| -0.628575
| true
|
[
"metallic"
] | null |
mp-1386
|
[
"Ho",
"Pb"
] |
[
67,
82,
82,
82
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.843682765960693,
"b": 4.843682765960693,
"c": 4.843682765960693,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoPb3
|
hard_negative
| false
| null | 0
| 0
| -0.254793
| true
|
[
"metallic"
] | null |
mp-1395
|
[
"V",
"Ru"
] |
[
23,
44
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.0028316974639893,
"b": 3.0028316974639893,
"c": 3.0028316974639893,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
VRu
|
hard_negative
| false
| null | 0
| 0
| -0.306897
| true
|
[
"metallic"
] | null |
mp-1408
|
[
"Mg",
"Hg"
] |
[
12,
80
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.4470605850219727,
"b": 3.4470605850219727,
"c": 3.4470605850219727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgHg
|
hard_negative
| false
| null | 0
| 0
| -0.197229
| true
|
[
"metallic"
] | null |
mp-1418
|
[
"Fe",
"Ni"
] |
[
26,
28,
28,
28
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.5104167461395264,
"b": 3.5104167461395264,
"c": 3.5104167461395264,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
FeNi3
|
hard_negative
| false
| null | 0
| 0
| -0.089759
| true
|
[
"metallic"
] | null |
mp-1420858
|
[
"N",
"Bi"
] |
[
83,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1795639991760254,
"b": 3.1795639991760254,
"c": 3.1795639991760254,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BiN
|
hard_negative
| false
| null | 0
| 1.153913
| 1.153913
| true
|
[
"metallic"
] | null |
mp-1428312
|
[
"N",
"Ag"
] |
[
47,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8743019104003906,
"b": 2.8743019104003906,
"c": 2.8743019104003906,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AgN
|
hard_negative
| false
| null | 0
| 1.651858
| 1.651858
| true
|
[
"metallic"
] | null |
mp-1429856
|
[
"O",
"Cr"
] |
[
24,
8,
8,
8
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] |
{
"a": 3.666722059249878,
"b": 3.666722059249878,
"c": 3.666722059249878,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CrO3
|
hard_negative
| false
| null | 0
| 0.402243
| -1.155133
| true
|
[
"oxide",
"metallic"
] | null |
mp-1431697
|
[
"N",
"Sb"
] |
[
51,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.050544023513794,
"b": 3.050544023513794,
"c": 3.050544023513794,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SbN
|
hard_negative
| false
| null | 0
| 1.226798
| 1.226798
| true
|
[
"metallic"
] | null |
mp-1438
|
[
"Zr",
"Ir"
] |
[
40,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.959684133529663,
"b": 3.959684133529663,
"c": 3.959684133529663,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrIr3
|
hard_negative
| false
| null | 0
| 0
| -0.830499
| true
|
[
"metallic"
] | null |
mp-1471
|
[
"Al",
"Zr"
] |
[
40,
40,
40,
13
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.376743316650391,
"b": 4.376743316650391,
"c": 4.376743316650391,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Zr3Al
|
hard_negative
| false
| null | 0
| 0
| -0.318825
| true
|
[
"metallic"
] | null |
mp-1481
|
[
"Sn",
"Te"
] |
[
50,
52
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9047000408172607,
"b": 3.9047000408172607,
"c": 3.9047000408172607,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SnTe
|
hard_negative
| false
| null | 0
| 0.227591
| -0.037459
| true
|
[
"metallic"
] | null |
mp-1486
|
[
"Ni",
"Zn"
] |
[
30,
28
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.8891279697418213,
"b": 2.8891279697418213,
"c": 2.8891279697418213,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZnNi
|
hard_negative
| false
| null | 0
| 0.009158
| -0.245813
| true
|
[
"metallic"
] | null |
mp-1487
|
[
"Al",
"Ni"
] |
[
13,
28
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.8597114086151123,
"b": 2.8597114086151123,
"c": 2.8597114086151123,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlNi
|
hard_negative
| false
| null | 0
| 0
| -0.684901
| true
|
[
"metallic"
] | null |
mp-1505
|
[
"Mg",
"Tm"
] |
[
69,
12
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7469704151153564,
"b": 3.7469704151153564,
"c": 3.7469704151153564,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmMg
|
hard_negative
| false
| null | 0
| 0
| -0.074637
| true
|
[
"metallic"
] | null |
mp-1518
|
[
"Rh",
"Ce"
] |
[
58,
45,
45,
45
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.036646842956543,
"b": 4.036646842956543,
"c": 4.036646842956543,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CeRh3
|
hard_negative
| false
| null | 0
| 0
| -0.657204
| true
|
[
"metallic"
] | null |
mp-1524257
|
[
"In",
"Eu"
] |
[
63,
49
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9478049278259277,
"b": 3.9478049278259277,
"c": 3.9478049278259277,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
EuIn
|
hard_negative
| false
| null | 0
| 0
| -0.602082
| true
|
[
"metallic"
] | null |
mp-1529
|
[
"Lu",
"Ir"
] |
[
71,
77
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.328460693359375,
"b": 3.328460693359375,
"c": 3.328460693359375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LuIr
|
hard_negative
| false
| null | 0
| 0
| -1.01169
| true
|
[
"metallic"
] | null |
mp-1533
|
[
"Nd",
"Tl"
] |
[
60,
60,
60,
81
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.988793849945068,
"b": 4.988793849945068,
"c": 4.988793849945068,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Nd3Tl
|
hard_negative
| false
| null | 0
| 0.001389
| -0.208956
| true
|
[
"metallic"
] | null |
mp-1537768
|
[
"Mn",
"Ir"
] |
[
25,
77
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.0323073863983154,
"b": 3.0323073863983154,
"c": 3.0323073863983154,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnIr
|
hard_negative
| false
| null | 0
| 0
| -0.468654
| true
|
[
"metallic"
] | null |
mp-1538115
|
[
"Mg",
"In"
] |
[
12,
49
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.5714027881622314,
"b": 3.5714027881622314,
"c": 3.5714027881622314,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgIn
|
hard_negative
| false
| null | 0
| 0.033975
| -0.042037
| true
|
[
"metallic"
] | null |
mp-1540
|
[
"Ho",
"Tl"
] |
[
67,
81
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.747427463531494,
"b": 3.747427463531494,
"c": 3.747427463531494,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoTl
|
hard_negative
| false
| null | 0
| 0
| -0.428563
| true
|
[
"metallic"
] | null |
mp-1548
|
[
"Mg",
"Pr"
] |
[
59,
12
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.918471097946167,
"b": 3.918471097946167,
"c": 3.918471097946167,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrMg
|
hard_negative
| false
| null | 0
| 0
| -0.090499
| true
|
[
"metallic"
] | null |
mp-1549
|
[
"Tb",
"Pt"
] |
[
65,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.1049981117248535,
"b": 4.1049981117248535,
"c": 4.1049981117248535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TbPt3
|
hard_negative
| false
| null | 0
| 0
| -1.090901
| true
|
[
"metallic"
] | null |
mp-15660
|
[
"C",
"Nb"
] |
[
41,
41,
41,
41,
6,
6,
6
] | 7
| 2
|
[
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.470766067504883,
"b": 4.470766067504883,
"c": 4.470766067504883,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Nb4C3
|
hard_negative
| false
| null | 0
| 0.166631
| -0.433097
| true
|
[
"metallic"
] | null |
mp-1571
|
[
"Pd",
"Pr"
] |
[
59,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.1886677742004395,
"b": 4.1886677742004395,
"c": 4.1886677742004395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrPd3
|
hard_negative
| false
| null | 0
| 0
| -0.758332
| true
|
[
"metallic"
] | null |
mp-1600
|
[
"Ba",
"Hg"
] |
[
56,
56,
56,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 36
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.15328845381736755,
0.15328845381736755,
0.15328845381736755
],
[
0.15328845381736755,
0.8467115163803101,
0.15328845381736755
],
[
0.15328845381736755,
0.15328845381736755,
0.8467115163803101
],
[
0.8467115163803101,
0.15328845381736755,
0.15328845381736755
],
[
0.8467115163803101,
0.8467115163803101,
0.15328845381736755
],
[
0.15328845381736755,
0.8467115163803101,
0.8467115163803101
],
[
0.8467115163803101,
0.15328845381736755,
0.8467115163803101
],
[
0.8467115163803101,
0.8467115163803101,
0.8467115163803101
],
[
0.34529775381088257,
0.34529775381088257,
0
],
[
0.34529775381088257,
0,
0.34529775381088257
],
[
0.34529775381088257,
0,
0.6547022461891174
],
[
0,
0.34529775381088257,
0.6547022461891174
],
[
0,
0.34529775381088257,
0.34529775381088257
],
[
0.6547022461891174,
0.34529775381088257,
0
],
[
0.34529775381088257,
0.6547022461891174,
0
],
[
0.6547022461891174,
0,
0.34529775381088257
],
[
0,
0.6547022461891174,
0.6547022461891174
],
[
0.6547022461891174,
0,
0.6547022461891174
],
[
0,
0.6547022461891174,
0.34529775381088257
],
[
0.6547022461891174,
0.6547022461891174,
0
],
[
0.2674397826194763,
0.2674397826194763,
0.5
],
[
0.2674397826194763,
0.5,
0.2674397826194763
],
[
0.2674397826194763,
0.5,
0.7325602173805237
],
[
0.5,
0.2674397826194763,
0.7325602173805237
],
[
0.5,
0.2674397826194763,
0.2674397826194763
],
[
0.7325602173805237,
0.2674397826194763,
0.5
],
[
0.2674397826194763,
0.7325602173805237,
0.5
],
[
0.7325602173805237,
0.5,
0.2674397826194763
],
[
0.5,
0.7325602173805237,
0.7325602173805237
],
[
0.7325602173805237,
0.5,
0.7325602173805237
],
[
0.5,
0.7325602173805237,
0.2674397826194763
],
[
0.7325602173805237,
0.7325602173805237,
0.5
]
] |
{
"a": 9.99592113494873,
"b": 9.99592113494873,
"c": 9.99592113494873,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BaHg11
|
hard_negative
| false
| null | 0
| 0.023562
| -0.135666
| true
|
[
"metallic"
] | null |
mp-1603
|
[
"Ga",
"Tm"
] |
[
69,
31,
31,
31
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.199888229370117,
"b": 4.199888229370117,
"c": 4.199888229370117,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmGa3
|
hard_negative
| false
| null | 0
| 0.010814
| -0.534979
| true
|
[
"metallic"
] | null |
mp-1608
|
[
"Zr",
"Hg"
] |
[
40,
80,
80,
80
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.417740821838379,
"b": 4.417740821838379,
"c": 4.417740821838379,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrHg3
|
hard_negative
| false
| null | 0
| 0.021713
| -0.061654
| true
|
[
"metallic"
] | null |
mp-1625
|
[
"Sn",
"Sb"
] |
[
50,
51
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.8033080101013184,
"b": 3.8033080101013184,
"c": 3.8033080101013184,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SnSb
|
hard_negative
| false
| null | 0
| 0.137171
| 0.137171
| true
|
[
"metallic"
] | null |
mp-1635
|
[
"Mg",
"Tb"
] |
[
65,
12
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.798865795135498,
"b": 3.798865795135498,
"c": 3.798865795135498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TbMg
|
hard_negative
| false
| null | 0
| 0
| -0.068605
| true
|
[
"metallic"
] | null |
mp-1636
|
[
"Mn",
"Sb"
] |
[
25,
25,
25,
51
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.8133819103240967,
"b": 3.8133819103240967,
"c": 3.8133819103240967,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Mn3Sb
|
hard_negative
| false
| null | 0
| 0.092419
| -0.069139
| true
|
[
"metallic"
] | null |
mp-1649
|
[
"Fe",
"Pt"
] |
[
26,
26,
26,
78
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.750854015350342,
"b": 3.750854015350342,
"c": 3.750854015350342,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Fe3Pt
|
hard_negative
| false
| null | 0
| 0.043079
| -0.072919
| true
|
[
"metallic"
] | null |
mp-1660
|
[
"Zn",
"Er"
] |
[
68,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5078983306884766,
"b": 3.5078983306884766,
"c": 3.5078983306884766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErZn
|
hard_negative
| false
| null | 0
| 0
| -0.393381
| true
|
[
"metallic"
] | null |
mp-16728
|
[
"P",
"Sc"
] |
[
21,
15
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2792809009552,
"b": 3.2792809009552,
"c": 3.2792809009552,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScP
|
hard_negative
| false
| null | 0
| 0.558457
| -1.107797
| true
|
[
"metallic"
] | null |
mp-16731
|
[
"P",
"Y"
] |
[
39,
15
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.478940010070801,
"b": 3.478940010070801,
"c": 3.478940010070801,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YP
|
hard_negative
| false
| null | 0
| 0.550771
| -1.306382
| true
|
[
"metallic"
] | null |
mp-16732
|
[
"As",
"Y"
] |
[
39,
33
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5867719650268555,
"b": 3.5867719650268555,
"c": 3.5867719650268555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YAs
|
hard_negative
| false
| null | 0
| 0.484015
| -1.334102
| true
|
[
"metallic"
] | null |
mp-1678
|
[
"Rh",
"Pu"
] |
[
94,
45,
45,
45
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.02138090133667,
"b": 4.02138090133667,
"c": 4.02138090133667,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PuRh3
|
hard_negative
| false
| null | 0
| 0
| -0.296091
| true
|
[
"metallic"
] | null |
mp-1681
|
[
"Sn",
"La"
] |
[
57,
57,
57,
50
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.0385823249816895,
"b": 5.0385823249816895,
"c": 5.0385823249816895,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
La3Sn
|
hard_negative
| false
| null | 0
| 0.003569
| -0.556394
| true
|
[
"metallic"
] | null |
mp-1684
|
[
"Zn",
"Au"
] |
[
30,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.150052547454834,
"b": 3.150052547454834,
"c": 3.150052547454834,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZnAu
|
hard_negative
| false
| null | 0
| 0
| -0.221881
| true
|
[
"metallic"
] | null |
mp-170
|
[
"Cd",
"Ho"
] |
[
67,
48
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7049245834350586,
"b": 3.7049245834350586,
"c": 3.7049245834350586,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoCd
|
hard_negative
| false
| null | 0
| 0
| -0.292021
| true
|
[
"metallic"
] | null |
mp-1723
|
[
"Al",
"U"
] |
[
92,
13,
13,
13
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.2798638343811035,
"b": 4.2798638343811035,
"c": 4.2798638343811035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
UAl3
|
hard_negative
| false
| null | 0
| 0
| -0.264969
| true
|
[
"metallic"
] | null |
mp-1742
|
[
"Rh",
"Gd"
] |
[
64,
45
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.4479527473449707,
"b": 3.4479527473449707,
"c": 3.4479527473449707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GdRh
|
hard_negative
| false
| null | 0
| 0
| -0.791629
| true
|
[
"metallic"
] | null |
mp-1756
|
[
"B",
"Th"
] |
[
90,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.8023530840873718,
0.5,
0.5
],
[
0.19764694571495056,
0.5,
0.5
],
[
0.5,
0.5,
0.8023530840873718
],
[
0.5,
0.5,
0.19764694571495056
],
[
0.5,
0.19764694571495056,
0.5
],
[
0.5,
0.8023530840873718,
0.5
]
] |
{
"a": 4.108983516693115,
"b": 4.108983516693115,
"c": 4.108983516693115,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ThB6
|
hard_negative
| false
| null | 0
| 0
| -0.526871
| true
|
[
"metallic"
] | null |
mp-177
|
[
"Sb",
"U"
] |
[
92,
51
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.753478765487671,
"b": 3.753478765487671,
"c": 3.753478765487671,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
USb
|
hard_negative
| false
| null | 0
| 0
| -0.576318
| true
|
[
"metallic"
] | null |
mp-1780
|
[
"Sc",
"Rh"
] |
[
21,
45
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.2169060707092285,
"b": 3.2169060707092285,
"c": 3.2169060707092285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScRh
|
hard_negative
| false
| null | 0
| 0
| -1.031211
| true
|
[
"metallic"
] | null |
mp-1795
|
[
"F",
"Nb"
] |
[
41,
9,
9,
9
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.195027828216553,
"b": 4.195027828216553,
"c": 4.195027828216553,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NbF3
|
hard_negative
| false
| null | 0
| 0.16711
| -2.807685
| true
|
[
"halide",
"metallic"
] | null |
mp-183
|
[
"Cd",
"Ce"
] |
[
58,
48
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.850493907928467,
"b": 3.850493907928467,
"c": 3.850493907928467,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CeCd
|
hard_negative
| false
| null | 0
| 0.08205
| -0.166636
| true
|
[
"metallic"
] | null |
mp-1830
|
[
"Te",
"Np"
] |
[
93,
52
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7786269187927246,
"b": 3.7786269187927246,
"c": 3.7786269187927246,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NpTe
|
hard_negative
| false
| null | 0
| 0.074264
| -0.761156
| true
|
[
"metallic"
] | null |
mp-1837
|
[
"Cu",
"Tb"
] |
[
65,
29
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.4555065631866455,
"b": 3.4555065631866455,
"c": 3.4555065631866455,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TbCu
|
hard_negative
| false
| null | 0
| 0
| -0.253565
| true
|
[
"metallic"
] | null |
mp-1857
|
[
"Cd",
"Yb"
] |
[
70,
48
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.6534299850463867,
"b": 3.6534299850463867,
"c": 3.6534299850463867,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbCd
|
hard_negative
| false
| null | 0
| 0
| -0.378475
| true
|
[
"metallic"
] | null |
mp-18695
|
[
"Fe",
"Co"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27
] | 16
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.24772220849990845,
0.24772220849990845,
0.24772220849990845
],
[
0.24772220849990845,
0.7522777915000916,
0.24772220849990845
],
[
0.24772220849990845,
0.24772220849990845,
0.7522777915000916
],
[
0.7522777915000916,
0.24772220849990845,
0.24772220849990845
],
[
0.7522777915000916,
0.7522777915000916,
0.24772220849990845
],
[
0.24772220849990845,
0.7522777915000916,
0.7522777915000916
],
[
0.7522777915000916,
0.24772220849990845,
0.7522777915000916
],
[
0.7522777915000916,
0.7522777915000916,
0.7522777915000916
],
[
0,
0,
0
]
] |
{
"a": 5.726011753082275,
"b": 5.726011753082275,
"c": 5.726011753082275,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Fe15Co
|
hard_negative
| false
| null | 0
| 0.000986
| -0.009418
| true
|
[
"metallic"
] | null |
mp-1877
|
[
"Al",
"Ho"
] |
[
67,
13,
13,
13
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.214917182922363,
"b": 4.214917182922363,
"c": 4.214917182922363,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoAl3
|
hard_negative
| false
| null | 0
| 0.015975
| -0.455262
| true
|
[
"metallic"
] | null |
mp-188
|
[
"Al",
"Pt"
] |
[
13,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.8899316787719727,
"b": 3.8899316787719727,
"c": 3.8899316787719727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlPt3
|
hard_negative
| false
| null | 0
| 0.01389
| -0.739236
| true
|
[
"metallic"
] | null |
mp-1885
|
[
"Al",
"Ir"
] |
[
13,
77
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.9945547580718994,
"b": 2.9945547580718994,
"c": 2.9945547580718994,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlIr
|
hard_negative
| false
| null | 0
| 0
| -1.070603
| true
|
[
"metallic"
] | null |
mp-1886
|
[
"Tb",
"Tl"
] |
[
65,
81,
81,
81
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.722125053405762,
"b": 4.722125053405762,
"c": 4.722125053405762,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TbTl3
|
hard_negative
| false
| null | 0
| 0
| -0.242863
| true
|
[
"metallic"
] | null |
mp-190
|
[
"O",
"Re"
] |
[
75,
8,
8,
8
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.765153408050537,
"b": 3.765153408050537,
"c": 3.765153408050537,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ReO3
|
hard_negative
| false
| null | 0
| 0
| -2.134489
| true
|
[
"oxide",
"metallic"
] | null |
mp-1902
|
[
"Mn",
"Pd"
] |
[
25,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1101250648498535,
"b": 3.1101250648498535,
"c": 3.1101250648498535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnPd
|
hard_negative
| false
| null | 0
| 0.009347
| -0.192598
| true
|
[
"metallic"
] | null |
mp-191
|
[
"Y",
"Rh"
] |
[
39,
45
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.4178497791290283,
"b": 3.4178497791290283,
"c": 3.4178497791290283,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YRh
|
hard_negative
| false
| null | 0
| 0
| -0.830693
| true
|
[
"metallic"
] | null |
mp-1911
|
[
"Sn",
"Ce"
] |
[
58,
50,
50,
50
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.7215447425842285,
"b": 4.7215447425842285,
"c": 4.7215447425842285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CeSn3
|
hard_negative
| false
| null | 0
| 0
| -0.53464
| true
|
[
"metallic"
] | null |
mp-1912
|
[
"Zn",
"Ag"
] |
[
30,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.142335891723633,
"b": 3.142335891723633,
"c": 3.142335891723633,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZnAg
|
hard_negative
| false
| null | 0
| 0.011211
| -0.024371
| true
|
[
"metallic"
] | null |
mp-1913
|
[
"Er",
"Pt"
] |
[
68,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.07338809967041,
"b": 4.07338809967041,
"c": 4.07338809967041,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErPt3
|
hard_negative
| false
| null | 0
| 0
| -1.144344
| true
|
[
"metallic"
] | null |
mp-1918
|
[
"Fe",
"Rh"
] |
[
26,
45
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.9920926094055176,
"b": 2.9920926094055176,
"c": 2.9920926094055176,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
FeRh
|
hard_negative
| false
| null | 0
| 0
| -0.04385
| true
|
[
"metallic"
] | null |
mp-1921
|
[
"Te",
"Th"
] |
[
90,
52
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.8669300079345703,
"b": 3.8669300079345703,
"c": 3.8669300079345703,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ThTe
|
hard_negative
| false
| null | 0
| 0
| -1.231722
| true
|
[
"metallic"
] | null |
mp-1929
|
[
"B",
"Nd"
] |
[
60,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.8001338839530945,
0.5,
0.5
],
[
0.19986611604690552,
0.5,
0.5
],
[
0.5,
0.5,
0.8001338839530945
],
[
0.5,
0.5,
0.19986611604690552
],
[
0.5,
0.19986611604690552,
0.5
],
[
0.5,
0.8001338839530945,
0.5
]
] |
{
"a": 4.12958288192749,
"b": 4.12958288192749,
"c": 4.12958288192749,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdB6
|
hard_negative
| false
| null | 0
| 0
| -0.541821
| true
|
[
"metallic"
] | null |
mp-19390
|
[
"O",
"W"
] |
[
74,
8,
8,
8
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] |
{
"a": 3.8062047958374023,
"b": 3.8062047958374023,
"c": 3.8062047958374023,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
WO3
|
general_inorganic
| false
| null | 1.1124
| 0.007691
| -2.183169
| false
|
[
"oxide"
] | null |
mp-1941
|
[
"Ni",
"Ga"
] |
[
31,
28
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8775811195373535,
"b": 2.8775811195373535,
"c": 2.8775811195373535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GaNi
|
hard_negative
| false
| null | 0
| 0.042973
| -0.355665
| true
|
[
"metallic"
] | null |
mp-1948
|
[
"Ag",
"La"
] |
[
57,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.8114194869995117,
"b": 3.8114194869995117,
"c": 3.8114194869995117,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LaAg
|
hard_negative
| false
| null | 0
| 0
| -0.277488
| true
|
[
"metallic"
] | null |
mp-195
|
[
"Ho",
"Pt"
] |
[
67,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.084476947784424,
"b": 4.084476947784424,
"c": 4.084476947784424,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoPt3
|
hard_negative
| false
| null | 0
| 0
| -1.125324
| true
|
[
"metallic"
] | null |
mp-1955
|
[
"Cu",
"Er"
] |
[
68,
29
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.3997676372528076,
"b": 3.3997676372528076,
"c": 3.3997676372528076,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErCu
|
hard_negative
| false
| null | 0
| 0
| -0.284539
| true
|
[
"metallic"
] | null |
mp-1971
|
[
"Cu",
"Ho"
] |
[
67,
29
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.41849422454834,
"b": 3.41849422454834,
"c": 3.41849422454834,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoCu
|
hard_negative
| false
| null | 0
| 0
| -0.276589
| true
|
[
"metallic"
] | null |
mp-19736
|
[
"Te",
"Eu"
] |
[
63,
52
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.012493133544922,
"b": 4.012493133544922,
"c": 4.012493133544922,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
EuTe
|
hard_negative
| false
| null | 0
| 0.287631
| -1.704949
| true
|
[
"metallic"
] | null |
mp-19762
|
[
"Pb",
"U"
] |
[
92,
82,
82,
82
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.839177131652832,
"b": 4.839177131652832,
"c": 4.839177131652832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
UPb3
|
hard_negative
| false
| null | 0
| 0.157365
| 0.157365
| true
|
[
"metallic"
] | null |
mp-19764
|
[
"In",
"Pr"
] |
[
59,
59,
59,
49
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.034424304962158,
"b": 5.034424304962158,
"c": 5.034424304962158,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Pr3In
|
hard_negative
| false
| null | 0
| 0
| -0.359187
| true
|
[
"metallic"
] | null |
mp-1977
|
[
"Sn",
"Nd"
] |
[
60,
50,
50,
50
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.762516975402832,
"b": 4.762516975402832,
"c": 4.762516975402832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdSn3
|
hard_negative
| false
| null | 0
| 0
| -0.500385
| true
|
[
"metallic"
] | null |
mp-1979
|
[
"Pd",
"Ho"
] |
[
67,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.079100131988525,
"b": 4.079100131988525,
"c": 4.079100131988525,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoPd3
|
hard_negative
| false
| null | 0
| 0
| -0.934256
| true
|
[
"metallic"
] | null |
mp-19800
|
[
"Si",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0.25281932950019836,
0.7471806406974792,
0.7471806406974792
],
[
0.7471806406974792,
0.25281932950019836,
0.7471806406974792
],
[
0.7471806406974792,
0.7471806406974792,
0.7471806406974792
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.7471806406974792,
0.7471806406974792,
0.25281932950019836
],
[
0.7471806406974792,
0.25281932950019836,
0.25281932950019836
],
[
0.25281932950019836,
0.25281932950019836,
0.7471806406974792
],
[
0.25281932950019836,
0.7471806406974792,
0.25281932950019836
],
[
0.25281932950019836,
0.25281932950019836,
0.25281932950019836
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 5.5322065353393555,
"b": 5.5322065353393555,
"c": 5.5322065353393555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Fe11Si5
|
hard_negative
| false
| null | 0
| 0.019162
| -0.327884
| true
|
[
"metallic"
] | null |
mp-19820
|
[
"Tm",
"Pb"
] |
[
69,
82,
82,
82
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.832265853881836,
"b": 4.832265853881836,
"c": 4.832265853881836,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmPb3
|
hard_negative
| false
| null | 0
| 0
| -0.214225
| true
|
[
"metallic"
] | null |
mp-19868
|
[
"As",
"Th"
] |
[
90,
33
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.652400016784668,
"b": 3.652400016784668,
"c": 3.652400016784668,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ThAs
|
hard_negative
| false
| null | 0
| 0.28249
| -1.326428
| true
|
[
"metallic"
] | null |
mp-19870
|
[
"Fe",
"Ga"
] |
[
31,
26,
26,
26
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.638028144836426,
"b": 3.638028144836426,
"c": 3.638028144836426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GaFe3
|
hard_negative
| false
| null | 0
| 0
| -0.135318
| true
|
[
"metallic"
] | null |
mp-19919
|
[
"Sn",
"Gd"
] |
[
64,
50,
50,
50
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.710346698760986,
"b": 4.710346698760986,
"c": 4.710346698760986,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GdSn3
|
hard_negative
| false
| null | 0
| 0.038406
| -0.422008
| true
|
[
"metallic"
] | null |
mp-19920
|
[
"Ga",
"Ce"
] |
[
58,
58,
58,
31
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.6955060958862305,
"b": 4.6955060958862305,
"c": 4.6955060958862305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ce3Ga
|
hard_negative
| false
| null | 0
| 0
| -0.336931
| true
|
[
"metallic"
] | null |
mp-1996
|
[
"Nd",
"Ir"
] |
[
60,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.133790016174316,
"b": 4.133790016174316,
"c": 4.133790016174316,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdIr3
|
hard_negative
| false
| null | 0
| 0.358477
| -0.244264
| true
|
[
"metallic"
] | null |
mp-19966
|
[
"Gd",
"Tl"
] |
[
64,
81
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8135647773742676,
"b": 3.8135647773742676,
"c": 3.8135647773742676,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GdTl
|
hard_negative
| false
| null | 0
| 0
| -0.443172
| true
|
[
"metallic"
] | null |
mp-19977
|
[
"In",
"Sm"
] |
[
62,
49,
49,
49
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.662883281707764,
"b": 4.662883281707764,
"c": 4.662883281707764,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SmIn3
|
hard_negative
| false
| null | 0
| 0
| -0.568626
| true
|
[
"metallic"
] | null |
mp-2001
|
[
"La",
"Tl"
] |
[
57,
81,
81,
81
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.861944675445557,
"b": 4.861944675445557,
"c": 4.861944675445557,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LaTl3
|
hard_negative
| false
| null | 0
| 0
| -0.358133
| true
|
[
"metallic"
] | null |
mp-20023
|
[
"In",
"Pr"
] |
[
59,
49
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.8987302780151367,
"b": 3.8987302780151367,
"c": 3.8987302780151367,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrIn
|
hard_negative
| false
| null | 0
| 0
| -0.618279
| true
|
[
"metallic"
] | null |
mp-2012
|
[
"Li",
"Hg"
] |
[
3,
80
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.3013319969177246,
"b": 3.3013319969177246,
"c": 3.3013319969177246,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LiHg
|
hard_negative
| true
| 1
| 0
| 0
| -0.376032
| true
|
[
"li",
"metallic"
] | null |
mp-20120
|
[
"Fe",
"Se"
] |
[
26,
34
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.044002056121826,
"b": 3.044002056121826,
"c": 3.044002056121826,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
FeSe
|
hard_negative
| false
| null | 0
| 0.522377
| 0.014458
| true
|
[
"metallic"
] | null |
mp-2013
|
[
"Ho",
"Tl"
] |
[
67,
81,
81,
81
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.711171627044678,
"b": 4.711171627044678,
"c": 4.711171627044678,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoTl3
|
hard_negative
| false
| null | 0
| 0
| -0.272223
| true
|
[
"metallic"
] | null |
mp-20131
|
[
"Y",
"In"
] |
[
39,
49,
49,
49
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.625644683837891,
"b": 4.625644683837891,
"c": 4.625644683837891,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YIn3
|
hard_negative
| false
| null | 0
| 0
| -0.522485
| true
|
[
"metallic"
] | null |
mp-20139
|
[
"Mn",
"Ge"
] |
[
25,
25,
25,
32
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.6514980792999268,
"b": 3.6514980792999268,
"c": 3.6514980792999268,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Mn3Ge
|
hard_negative
| false
| null | 0
| 0.03577
| -0.03934
| true
|
[
"metallic"
] | null |
mp-20176
|
[
"Dy",
"Pb"
] |
[
66,
82,
82,
82
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.848643779754639,
"b": 4.848643779754639,
"c": 4.848643779754639,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyPb3
|
hard_negative
| false
| null | 0
| 0
| -0.275221
| true
|
[
"metallic"
] | null |
mp-20206
|
[
"In",
"Th"
] |
[
90,
49,
49,
49
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.727512836456299,
"b": 4.727512836456299,
"c": 4.727512836456299,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ThIn3
|
hard_negative
| false
| null | 0
| 0
| -0.451908
| true
|
[
"metallic"
] | null |
mp-20214
|
[
"Ga",
"U"
] |
[
92,
31,
31,
31
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.26868200302124,
"b": 4.26868200302124,
"c": 4.26868200302124,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
UGa3
|
hard_negative
| false
| null | 0
| 0
| -0.387198
| true
|
[
"metallic"
] | null |
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