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-21765
|
[
"Se",
"Pd"
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 64
| 2
|
[
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0.5,
0.5,
0
],
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0,
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0.5
],
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0,
0,
0
],
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0.5
],
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0.5,
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0.5
],
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0.5
],
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0.5,
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0.5,
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0
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0,
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0
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0,
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0
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0,
0,
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[
0,
0,
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0,
0
],
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0,
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0
],
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0
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0
],
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0
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0,
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0,
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0.7302920818328857
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0.5
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0.5
],
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0.5
],
[
0.5,
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0.5,
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],
[
0.5,
0.26970794796943665,
0.26970794796943665
]
] |
{
"a": 10.699472427368164,
"b": 10.699472427368164,
"c": 10.699472427368164,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Pd17Se15
|
hard_negative
| false
| null | 0
| 0
| -0.374925
| true
|
[
"metallic"
] | null |
mp-2179
|
[
"Ti",
"Re"
] |
[
22,
75
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.1080808639526367,
"b": 3.1080808639526367,
"c": 3.1080808639526367,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiRe
|
hard_negative
| false
| null | 0
| 0
| -0.448716
| true
|
[
"metallic"
] | null |
mp-21844
|
[
"Tl",
"U"
] |
[
92,
81,
81,
81
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.763455867767334,
"b": 4.763455867767334,
"c": 4.763455867767334,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
UTl3
|
hard_negative
| false
| null | 0
| 0.212406
| 0.212406
| true
|
[
"metallic"
] | null |
mp-21845
|
[
"Fe",
"Pd"
] |
[
26,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.86458420753479,
"b": 3.86458420753479,
"c": 3.86458420753479,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
FePd3
|
hard_negative
| false
| null | 0
| 0
| -0.108251
| true
|
[
"metallic"
] | null |
mp-2195
|
[
"Mg",
"Lu"
] |
[
71,
12
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7155098915100098,
"b": 3.7155098915100098,
"c": 3.7155098915100098,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LuMg
|
hard_negative
| false
| null | 0
| 0
| -0.030599
| true
|
[
"metallic"
] | null |
mp-2197
|
[
"Ba",
"Hg"
] |
[
56,
80
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.178760051727295,
"b": 4.178760051727295,
"c": 4.178760051727295,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BaHg
|
hard_negative
| false
| null | 0
| 0
| -0.530035
| true
|
[
"metallic"
] | null |
mp-21991
|
[
"S",
"Rh"
] |
[
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 64
| 2
|
[
[
0.35700419545173645,
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],
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0.35700419545173645,
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0,
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0
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0,
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0,
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0
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0.23954299092292786,
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0
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0,
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0
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0,
0.5,
0
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[
0,
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0,
0
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0.5,
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0.8300606608390808,
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[
0.22946710884571075,
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0
],
[
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0,
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0,
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[
0,
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[
0,
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0.7705329060554504,
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0
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[
0.22946710884571075,
0.7705329060554504,
0
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[
0.7705329060554504,
0,
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[
0,
0.7705329060554504,
0.7705329060554504
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[
0.7705329060554504,
0,
0.7705329060554504
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[
0,
0.7705329060554504,
0.22946710884571075
],
[
0.7705329060554504,
0.7705329060554504,
0
],
[
0.5,
0.5,
0.2627575397491455
],
[
0.5,
0.7372424602508545,
0.5
],
[
0.5,
0.2627575397491455,
0.5
],
[
0.2627575397491455,
0.5,
0.5
],
[
0.7372424602508545,
0.5,
0.5
],
[
0.5,
0.5,
0.7372424602508545
]
] |
{
"a": 9.945863723754883,
"b": 9.945863723754883,
"c": 9.945863723754883,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Rh17S15
|
hard_negative
| false
| null | 0
| 0
| -0.541647
| true
|
[
"sulfide",
"metallic"
] | null |
mp-2203
|
[
"B",
"Y"
] |
[
39,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.8011341094970703,
0.5,
0.5
],
[
0.1988658756017685,
0.5,
0.5
],
[
0.5,
0.5,
0.8011341094970703
],
[
0.5,
0.5,
0.1988658756017685
],
[
0.5,
0.1988658756017685,
0.5
],
[
0.5,
0.8011341094970703,
0.5
]
] |
{
"a": 4.089767932891846,
"b": 4.089767932891846,
"c": 4.089767932891846,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YB6
|
hard_negative
| false
| null | 0
| 0.011404
| -0.462354
| true
|
[
"metallic"
] | null |
mp-2205
|
[
"Pd",
"Lu"
] |
[
71,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.4096271991729736,
"b": 3.4096271991729736,
"c": 3.4096271991729736,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LuPd
|
hard_negative
| false
| null | 0
| 0
| -1.011414
| true
|
[
"metallic"
] | null |
mp-2210
|
[
"Cu",
"Zr"
] |
[
40,
29
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.25266432762146,
"b": 3.25266432762146,
"c": 3.25266432762146,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrCu
|
hard_negative
| false
| null | 0
| 0.042235
| -0.107705
| true
|
[
"metallic"
] | null |
mp-2212
|
[
"Sc",
"Co"
] |
[
21,
27
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.1422648429870605,
"b": 3.1422648429870605,
"c": 3.1422648429870605,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScCo
|
hard_negative
| false
| null | 0
| 0
| -0.291255
| true
|
[
"metallic"
] | null |
mp-2217
|
[
"Cd",
"Lu"
] |
[
71,
48
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.6409900188446045,
"b": 3.6409900188446045,
"c": 3.6409900188446045,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LuCd
|
hard_negative
| false
| null | 0
| 0
| -0.354675
| true
|
[
"metallic"
] | null |
mp-2222
|
[
"Mn",
"Hg"
] |
[
25,
80
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.331149101257324,
"b": 3.331149101257324,
"c": 3.331149101257324,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnHg
|
hard_negative
| false
| null | 0
| 0.332728
| 0.332728
| true
|
[
"metallic"
] | null |
mp-2226
|
[
"Pd",
"Dy"
] |
[
66,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.4846103191375732,
"b": 3.4846103191375732,
"c": 3.4846103191375732,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyPd
|
hard_negative
| false
| null | 0
| 0
| -0.928181
| true
|
[
"metallic"
] | null |
mp-22266
|
[
"B",
"Gd"
] |
[
64,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.19894927740097046,
0.5,
0.5
],
[
0.5,
0.5,
0.8010507225990295
],
[
0.5,
0.5,
0.19894927740097046
],
[
0.5,
0.19894927740097046,
0.5
],
[
0.5,
0.8010507225990295,
0.5
],
[
0.8010507225990295,
0.5,
0.5
]
] |
{
"a": 4.101428031921387,
"b": 4.101428031921387,
"c": 4.101428031921387,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GdB6
|
hard_negative
| false
| null | 0
| 0
| -0.489947
| true
|
[
"metallic"
] | null |
mp-2228
|
[
"Mg",
"Er"
] |
[
68,
12
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.760531187057495,
"b": 3.760531187057495,
"c": 3.760531187057495,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErMg
|
hard_negative
| false
| null | 0
| 0
| -0.051855
| true
|
[
"metallic"
] | null |
mp-22320
|
[
"Ga",
"Ru"
] |
[
31,
44
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.0014383792877197,
"b": 3.0014383792877197,
"c": 3.0014383792877197,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GaRu
|
hard_negative
| false
| null | 0
| 0.000531
| -0.332155
| true
|
[
"metallic"
] | null |
mp-22461
|
[
"Fe",
"Sn"
] |
[
26,
26,
26,
50
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.818521022796631,
"b": 3.818521022796631,
"c": 3.818521022796631,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Fe3Sn
|
hard_negative
| false
| null | 0
| 0.085912
| 0.084549
| true
|
[
"metallic"
] | null |
mp-2249
|
[
"Zn",
"Ho"
] |
[
67,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5280985832214355,
"b": 3.5280985832214355,
"c": 3.5280985832214355,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoZn
|
hard_negative
| false
| null | 0
| 0
| -0.342934
| true
|
[
"metallic"
] | null |
mp-2258
|
[
"Cu",
"Au"
] |
[
29,
29,
29,
79
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7353875637054443,
"b": 3.7353875637054443,
"c": 3.7353875637054443,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Cu3Au
|
hard_negative
| false
| null | 0
| 0
| -0.036564
| true
|
[
"metallic"
] | null |
mp-2266
|
[
"Ag",
"Yb"
] |
[
70,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.5463857650756836,
"b": 3.5463857650756836,
"c": 3.5463857650756836,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbAg
|
hard_negative
| false
| null | 0
| 0
| -0.368562
| true
|
[
"metallic"
] | null |
mp-2268
|
[
"Ag",
"Tb"
] |
[
65,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.6236703395843506,
"b": 3.6236703395843506,
"c": 3.6236703395843506,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TbAg
|
hard_negative
| false
| null | 0
| 0
| -0.303777
| true
|
[
"metallic"
] | null |
mp-22704
|
[
"Y",
"In"
] |
[
39,
49
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7594189643859863,
"b": 3.7594189643859863,
"c": 3.7594189643859863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YIn
|
hard_negative
| false
| null | 0
| 0
| -0.603586
| true
|
[
"metallic"
] | null |
mp-22746
|
[
"Si",
"Co"
] |
[
27,
14
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.7813339233398438,
"b": 2.7813339233398438,
"c": 2.7813339233398438,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CoSi
|
hard_negative
| false
| null | 0
| 0.201114
| -0.291812
| true
|
[
"metallic"
] | null |
mp-22784
|
[
"Ni",
"In"
] |
[
49,
28,
28,
28
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.700451612472534,
"b": 3.700451612472534,
"c": 3.700451612472534,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
InNi3
|
hard_negative
| false
| null | 0
| 0.079346
| -0.027257
| true
|
[
"metallic"
] | null |
mp-2279
|
[
"Sn",
"Pu"
] |
[
94,
50,
50,
50
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.587528228759766,
"b": 4.587528228759766,
"c": 4.587528228759766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PuSn3
|
hard_negative
| false
| null | 0
| 0.441087
| 0.067409
| true
|
[
"metallic"
] | null |
mp-2283
|
[
"Co",
"Zr"
] |
[
40,
27
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2077839374542236,
"b": 3.2077839374542236,
"c": 3.2077839374542236,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrCo
|
hard_negative
| false
| null | 0
| 0
| -0.330463
| true
|
[
"metallic"
] | null |
mp-22865
|
[
"Cl",
"Cs"
] |
[
55,
17
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.143698215484619,
"b": 4.143698215484619,
"c": 4.143698215484619,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CsCl
|
general_inorganic
| false
| null | 4.9884
| 0
| -2.171597
| false
|
[
"halide"
] | null |
mp-22875
|
[
"Br",
"Tl"
] |
[
81,
35
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.999906539916992,
"b": 3.999906539916992,
"c": 3.999906539916992,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TlBr
|
general_inorganic
| false
| null | 1.9877
| 0.00464
| -1.146381
| false
|
[
"halide"
] | null |
mp-229
|
[
"Zr",
"Rh"
] |
[
40,
45,
45,
45
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.9341065883636475,
"b": 3.9341065883636475,
"c": 3.9341065883636475,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrRh3
|
hard_negative
| false
| null | 0
| 0
| -0.743184
| true
|
[
"metallic"
] | null |
mp-22901
|
[
"K",
"I"
] |
[
19,
53
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.291196823120117,
"b": 4.291196823120117,
"c": 4.291196823120117,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
KI
|
general_inorganic
| false
| null | 3.2404
| 0.060312
| -1.609678
| false
|
[
"halide"
] | null |
mp-22906
|
[
"Br",
"Cs"
] |
[
55,
35
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.325622081756592,
"b": 4.325622081756592,
"c": 4.325622081756592,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CsBr
|
general_inorganic
| false
| null | 4.2392
| 0
| -2.051713
| false
|
[
"halide"
] | null |
mp-22915
|
[
"Ag",
"I"
] |
[
47,
53
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8550000190734863,
"b": 3.8550000190734863,
"c": 3.8550000190734863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AgI
|
hard_negative
| false
| null | 0
| 0.392737
| -0.075023
| true
|
[
"halide",
"metallic"
] | null |
mp-2303
|
[
"Zn",
"Dy"
] |
[
66,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.545006513595581,
"b": 3.545006513595581,
"c": 3.545006513595581,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyZn
|
hard_negative
| false
| null | 0
| 0
| -0.389539
| true
|
[
"metallic"
] | null |
mp-2311
|
[
"O",
"Nb"
] |
[
41,
41,
41,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 4.249846458435059,
"b": 4.249846458435059,
"c": 4.249846458435059,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NbO
|
hard_negative
| false
| null | 0
| 0
| -2.287661
| true
|
[
"oxide",
"metallic"
] | null |
mp-2314
|
[
"Li",
"Pb"
] |
[
3,
82
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5262610912323,
"b": 3.5262610912323,
"c": 3.5262610912323,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LiPb
|
hard_negative
| true
| 1
| 0
| 0
| -0.271879
| true
|
[
"li",
"metallic"
] | null |
mp-23159
|
[
"Sr",
"Bi"
] |
[
38,
83,
83,
83
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.052218914031982,
"b": 5.052218914031982,
"c": 5.052218914031982,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SrBi3
|
hard_negative
| false
| null | 0
| 0.051394
| -0.456323
| true
|
[
"metallic"
] | null |
mp-2316
|
[
"Zn",
"Tm"
] |
[
69,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.4937338829040527,
"b": 3.4937338829040527,
"c": 3.4937338829040527,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmZn
|
hard_negative
| false
| null | 0
| 0
| -0.404734
| true
|
[
"metallic"
] | null |
mp-23167
|
[
"Cl",
"Tl"
] |
[
81,
17
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8374674320220947,
"b": 3.8374674320220947,
"c": 3.8374674320220947,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TlCl
|
general_inorganic
| false
| null | 2.1732
| 0.001307
| -1.324511
| false
|
[
"halide"
] | null |
mp-232
|
[
"Rh",
"Dy"
] |
[
66,
45
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.402766227722168,
"b": 3.402766227722168,
"c": 3.402766227722168,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyRh
|
hard_negative
| false
| null | 0
| 0
| -0.878626
| true
|
[
"metallic"
] | null |
mp-23201
|
[
"Ba",
"Bi"
] |
[
56,
83,
83,
83
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.152431488037109,
"b": 5.152431488037109,
"c": 5.152431488037109,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BaBi3
|
hard_negative
| false
| null | 0
| 0.017993
| -0.460835
| true
|
[
"metallic"
] | null |
mp-2323
|
[
"Be",
"Cu"
] |
[
4,
29
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.6724679470062256,
"b": 2.6724679470062256,
"c": 2.6724679470062256,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BeCu
|
hard_negative
| false
| null | 0
| 0.005036
| -0.100244
| true
|
[
"metallic"
] | null |
mp-23289
|
[
"Cl",
"K"
] |
[
19,
17
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.839195966720581,
"b": 3.839195966720581,
"c": 3.839195966720581,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
KCl
|
general_inorganic
| false
| null | 4.8005
| 0.077644
| -2.097617
| false
|
[
"halide"
] | null |
mp-23302
|
[
"Rb",
"I"
] |
[
37,
53
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.443358421325684,
"b": 4.443358421325684,
"c": 4.443358421325684,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
RbI
|
general_inorganic
| false
| null | 3.3463
| 0.029723
| -1.666128
| false
|
[
"halide"
] | null |
mp-2333
|
[
"Pd",
"Nd"
] |
[
60,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.169795989990234,
"b": 4.169795989990234,
"c": 4.169795989990234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdPd3
|
hard_negative
| false
| null | 0
| 0
| -0.790976
| true
|
[
"metallic"
] | null |
mp-2334
|
[
"Cu",
"Dy"
] |
[
66,
29
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.43607759475708,
"b": 3.43607759475708,
"c": 3.43607759475708,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyCu
|
hard_negative
| false
| null | 0
| 0
| -0.265872
| true
|
[
"metallic"
] | null |
mp-2351
|
[
"Tm",
"Pt"
] |
[
69,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.063748359680176,
"b": 4.063748359680176,
"c": 4.063748359680176,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmPt3
|
hard_negative
| false
| null | 0
| 0
| -1.161889
| true
|
[
"metallic"
] | null |
mp-2375
|
[
"Pd",
"Np"
] |
[
93,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.140087604522705,
"b": 4.140087604522705,
"c": 4.140087604522705,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NpPd3
|
hard_negative
| false
| null | 0
| 0.008822
| -0.734781
| true
|
[
"metallic"
] | null |
mp-2381
|
[
"Rh",
"Er"
] |
[
68,
45
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.3673770427703857,
"b": 3.3673770427703857,
"c": 3.3673770427703857,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErRh
|
hard_negative
| false
| null | 0
| 0
| -0.946752
| true
|
[
"metallic"
] | null |
mp-2391
|
[
"Pd",
"Yb"
] |
[
70,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.049829006195068,
"b": 4.049829006195068,
"c": 4.049829006195068,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbPd3
|
hard_negative
| false
| null | 0
| 0
| -0.965491
| true
|
[
"metallic"
] | null |
mp-2393
|
[
"Y",
"Tl"
] |
[
39,
81,
81,
81
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.73084020614624,
"b": 4.73084020614624,
"c": 4.73084020614624,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YTl3
|
hard_negative
| false
| null | 0
| 0
| -0.300891
| true
|
[
"metallic"
] | null |
mp-2399
|
[
"Y",
"Hg"
] |
[
39,
80
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.70623517036438,
"b": 3.70623517036438,
"c": 3.70623517036438,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YHg
|
hard_negative
| false
| null | 0
| 0
| -0.585944
| true
|
[
"metallic"
] | null |
mp-2403
|
[
"Y",
"Pt"
] |
[
39,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.100358009338379,
"b": 4.100358009338379,
"c": 4.100358009338379,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YPt3
|
hard_negative
| false
| null | 0
| 0
| -1.066454
| true
|
[
"metallic"
] | null |
mp-2413
|
[
"Al",
"Ce"
] |
[
58,
58,
58,
13
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.734055042266846,
"b": 4.734055042266846,
"c": 4.734055042266846,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ce3Al
|
hard_negative
| false
| null | 0
| 0
| -0.235437
| true
|
[
"metallic"
] | null |
mp-2415
|
[
"Dy",
"Tl"
] |
[
66,
81,
81,
81
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.716955184936523,
"b": 4.716955184936523,
"c": 4.716955184936523,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyTl3
|
hard_negative
| false
| null | 0
| 0
| -0.294048
| true
|
[
"metallic"
] | null |
mp-2417
|
[
"Dy",
"Ir"
] |
[
66,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.057735919952393,
"b": 4.057735919952393,
"c": 4.057735919952393,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyIr3
|
hard_negative
| false
| null | 0
| 0.184225
| -0.43412
| true
|
[
"metallic"
] | null |
mp-242
|
[
"B",
"Sr"
] |
[
38,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.2031388133764267,
0.5,
0.5
],
[
0.5,
0.5,
0.7968611717224121
],
[
0.5,
0.5,
0.2031388133764267
],
[
0.5,
0.2031388133764267,
0.5
],
[
0.5,
0.7968611717224121,
0.5
],
[
0.7968611717224121,
0.5,
0.5
]
] |
{
"a": 4.190206050872803,
"b": 4.190206050872803,
"c": 4.190206050872803,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SrB6
|
hard_negative
| false
| null | 0
| 0
| -0.519013
| true
|
[
"metallic"
] | null |
mp-2426
|
[
"Li",
"Ag"
] |
[
3,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.1227402687072754,
"b": 3.1227402687072754,
"c": 3.1227402687072754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LiAg
|
hard_negative
| true
| 1
| 0
| 0
| -0.180452
| true
|
[
"li",
"metallic"
] | null |
mp-2431
|
[
"Er",
"Tl"
] |
[
68,
81,
81,
81
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.701316833496094,
"b": 4.701316833496094,
"c": 4.701316833496094,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErTl3
|
hard_negative
| false
| null | 0
| 0
| -0.191785
| true
|
[
"metallic"
] | null |
mp-2434
|
[
"Sr",
"Tl"
] |
[
38,
81
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.06285285949707,
"b": 4.06285285949707,
"c": 4.06285285949707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SrTl
|
hard_negative
| false
| null | 0
| 0
| -0.494066
| true
|
[
"metallic"
] | null |
mp-2442
|
[
"Er",
"Au"
] |
[
68,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.5385382175445557,
"b": 3.5385382175445557,
"c": 3.5385382175445557,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErAu
|
hard_negative
| false
| null | 0
| 0.032483
| -0.963642
| true
|
[
"metallic"
] | null |
mp-2443
|
[
"Dy",
"Hg"
] |
[
66,
80
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6932055950164795,
"b": 3.6932055950164795,
"c": 3.6932055950164795,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyHg
|
hard_negative
| false
| null | 0
| 0
| -0.578036
| true
|
[
"metallic"
] | null |
mp-2444
|
[
"Ga",
"Rh"
] |
[
31,
45
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.0061864852905273,
"b": 3.0061864852905273,
"c": 3.0061864852905273,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GaRh
|
hard_negative
| false
| null | 0
| 0
| -0.67996
| true
|
[
"metallic"
] | null |
mp-2449
|
[
"Nb",
"Rh"
] |
[
41,
45,
45,
45
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.8789315223693848,
"b": 3.8789315223693848,
"c": 3.8789315223693848,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NbRh3
|
hard_negative
| false
| null | 0
| 0.008915
| -0.499449
| true
|
[
"metallic"
] | null |
mp-2459
|
[
"In",
"Yb"
] |
[
70,
49
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.6882874965667725,
"b": 3.6882874965667725,
"c": 3.6882874965667725,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbIn
|
hard_negative
| false
| null | 0
| 0
| -0.530547
| true
|
[
"metallic"
] | null |
mp-246
|
[
"F",
"Ti"
] |
[
22,
9,
9,
9
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 3.919778347015381,
"b": 3.919778347015381,
"c": 3.919778347015381,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiF3
|
hard_negative
| false
| null | 0
| 0
| -3.669544
| true
|
[
"halide",
"metallic"
] | null |
mp-2465
|
[
"Dy",
"Pt"
] |
[
66,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.09425163269043,
"b": 4.09425163269043,
"c": 4.09425163269043,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyPt3
|
hard_negative
| false
| null | 0
| 0
| -1.109664
| true
|
[
"metallic"
] | null |
mp-2468
|
[
"Er",
"Hg"
] |
[
68,
80
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.659803628921509,
"b": 3.659803628921509,
"c": 3.659803628921509,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErHg
|
hard_negative
| false
| null | 0
| 0
| -0.563748
| true
|
[
"metallic"
] | null |
mp-2474
|
[
"Y",
"Ag"
] |
[
39,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.6250505447387695,
"b": 3.6250505447387695,
"c": 3.6250505447387695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YAg
|
hard_negative
| false
| null | 0
| 0
| -0.327412
| true
|
[
"metallic"
] | null |
mp-2475
|
[
"Ag",
"Sm"
] |
[
62,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.6857128143310547,
"b": 3.6857128143310547,
"c": 3.6857128143310547,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SmAg
|
hard_negative
| false
| null | 0
| 0
| -0.302442
| true
|
[
"metallic"
] | null |
mp-2484
|
[
"Sn",
"Sm"
] |
[
62,
50,
50,
50
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.733457088470459,
"b": 4.733457088470459,
"c": 4.733457088470459,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SmSn3
|
hard_negative
| false
| null | 0
| 0
| -0.460604
| true
|
[
"metallic"
] | null |
mp-2497
|
[
"Zn",
"Gd"
] |
[
64,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.583850383758545,
"b": 3.583850383758545,
"c": 3.583850383758545,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GdZn
|
hard_negative
| false
| null | 0
| 0
| -0.344962
| true
|
[
"metallic"
] | null |
mp-2502
|
[
"Cd",
"Tm"
] |
[
69,
48
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.672882318496704,
"b": 3.672882318496704,
"c": 3.672882318496704,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmCd
|
hard_negative
| false
| null | 0
| 0
| -0.291594
| true
|
[
"metallic"
] | null |
mp-2509
|
[
"Rh",
"Th"
] |
[
90,
45,
45,
45
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.108888626098633,
"b": 4.108888626098633,
"c": 4.108888626098633,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ThRh3
|
hard_negative
| false
| null | 0
| 0
| -0.733109
| true
|
[
"metallic"
] | null |
mp-2515
|
[
"Cr",
"Pt"
] |
[
24,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.8959522247314453,
"b": 3.8959522247314453,
"c": 3.8959522247314453,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CrPt3
|
hard_negative
| false
| null | 0
| 0
| -0.342669
| true
|
[
"metallic"
] | null |
mp-2516
|
[
"Zn",
"Y"
] |
[
39,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.562366485595703,
"b": 3.562366485595703,
"c": 3.562366485595703,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YZn
|
hard_negative
| false
| null | 0
| 0
| -0.387158
| true
|
[
"metallic"
] | null |
mp-2522
|
[
"Lu",
"Hg"
] |
[
71,
80
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.610029697418213,
"b": 3.610029697418213,
"c": 3.610029697418213,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LuHg
|
hard_negative
| false
| null | 0
| 0
| -0.548105
| true
|
[
"metallic"
] | null |
mp-2523
|
[
"Pt",
"Pu"
] |
[
94,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.100996971130371,
"b": 4.100996971130371,
"c": 4.100996971130371,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PuPt3
|
hard_negative
| false
| null | 0
| 0
| -0.598128
| true
|
[
"metallic"
] | null |
mp-2525
|
[
"Ag",
"Pr"
] |
[
59,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7632064819335938,
"b": 3.7632064819335938,
"c": 3.7632064819335938,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrAg
|
hard_negative
| false
| null | 0
| 0
| -0.231795
| true
|
[
"metallic"
] | null |
mp-2540
|
[
"V",
"Tc"
] |
[
23,
43
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.0091185569763184,
"b": 3.0091185569763184,
"c": 3.0091185569763184,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
VTc
|
hard_negative
| false
| null | 0
| 0
| -0.438496
| true
|
[
"metallic"
] | null |
mp-2545
|
[
"Yb",
"Hg"
] |
[
70,
80
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.626258373260498,
"b": 3.626258373260498,
"c": 3.626258373260498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbHg
|
hard_negative
| false
| null | 0
| 0
| -0.573664
| true
|
[
"metallic"
] | null |
mp-2547
|
[
"Pd",
"Yb"
] |
[
70,
46
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.424384593963623,
"b": 3.424384593963623,
"c": 3.424384593963623,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbPd
|
hard_negative
| false
| null | 0
| 0.010346
| -1.002641
| true
|
[
"metallic"
] | null |
mp-2558
|
[
"Mg",
"Sm"
] |
[
62,
12
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.852630138397217,
"b": 3.852630138397217,
"c": 3.852630138397217,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SmMg
|
hard_negative
| false
| null | 0
| 0
| -0.08452
| true
|
[
"metallic"
] | null |
mp-2560
|
[
"Ti",
"Hg"
] |
[
22,
22,
22,
80
] | 4
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.139948844909668,
"b": 4.139948844909668,
"c": 4.139948844909668,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ti3Hg
|
hard_negative
| false
| null | 0
| 0.070988
| -0.057675
| true
|
[
"metallic"
] | null |
mp-2564
|
[
"Mg",
"Sr"
] |
[
38,
12
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.1903181076049805,
"b": 4.1903181076049805,
"c": 4.1903181076049805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SrMg
|
hard_negative
| false
| null | 0
| 0.046759
| -0.020862
| true
|
[
"metallic"
] | null |
mp-257
|
[
"In",
"Dy"
] |
[
66,
49
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7428462505340576,
"b": 3.7428462505340576,
"c": 3.7428462505340576,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyIn
|
hard_negative
| false
| null | 0
| 0
| -0.593455
| true
|
[
"metallic"
] | null |
mp-2573
|
[
"Al",
"Np"
] |
[
93,
13,
13,
13
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.241462707519531,
"b": 4.241462707519531,
"c": 4.241462707519531,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NpAl3
|
hard_negative
| false
| null | 0
| 0.055517
| -0.302634
| true
|
[
"metallic"
] | null |
mp-2577
|
[
"Mn",
"Rh"
] |
[
25,
25,
25,
45
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.605592966079712,
"b": 3.605592966079712,
"c": 3.605592966079712,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Mn3Rh
|
hard_negative
| false
| null | 0
| 0.152467
| -0.095414
| true
|
[
"metallic"
] | null |
mp-2593
|
[
"Al",
"Ni"
] |
[
13,
28,
28,
28
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.523054838180542,
"b": 3.523054838180542,
"c": 3.523054838180542,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlNi3
|
hard_negative
| false
| null | 0
| 0
| -0.42642
| true
|
[
"metallic"
] | null |
mp-2607
|
[
"Ge",
"U"
] |
[
92,
32,
32,
32
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.2171759605407715,
"b": 4.2171759605407715,
"c": 4.2171759605407715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
UGe3
|
hard_negative
| false
| null | 0
| 0
| -0.300723
| true
|
[
"metallic"
] | null |
mp-2615
|
[
"Zn",
"La"
] |
[
57,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7562224864959717,
"b": 3.7562224864959717,
"c": 3.7562224864959717,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LaZn
|
hard_negative
| false
| null | 0
| 0
| -0.325346
| true
|
[
"metallic"
] | null |
mp-2621
|
[
"Ag",
"Er"
] |
[
68,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.5739805698394775,
"b": 3.5739805698394775,
"c": 3.5739805698394775,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErAg
|
hard_negative
| false
| null | 0
| 0
| -0.341188
| true
|
[
"metallic"
] | null |
mp-2630414
|
[
"O",
"Ta"
] |
[
73,
8,
8,
8
] | 4
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.9603443145751953,
"b": 3.9603443145751953,
"c": 3.9603443145751953,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TaO3
|
hard_negative
| false
| null | 0
| 0.146295
| -2.781948
| true
|
[
"oxide",
"metallic"
] | null |
mp-2636
|
[
"Mg",
"Gd"
] |
[
64,
12
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.8306357860565186,
"b": 3.8306357860565186,
"c": 3.8306357860565186,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GdMg
|
hard_negative
| false
| null | 0
| 0
| -0.078808
| true
|
[
"metallic"
] | null |
mp-2639
|
[
"N",
"Na"
] |
[
11,
11,
11,
7
] | 4
| 2
|
[
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.745957851409912,
"b": 4.745957851409912,
"c": 4.745957851409912,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Na3N
|
hard_negative
| false
| null | 0
| 0.182231
| 0.126576
| true
|
[
"metallic"
] | null |
mp-2642
|
[
"Ag",
"Cd"
] |
[
48,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.3527164459228516,
"b": 3.3527164459228516,
"c": 3.3527164459228516,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CdAg
|
hard_negative
| false
| null | 0
| 0
| -0.053041
| true
|
[
"metallic"
] | null |
mp-265
|
[
"Ta",
"Ir"
] |
[
73,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.905308246612549,
"b": 3.905308246612549,
"c": 3.905308246612549,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TaIr3
|
hard_negative
| false
| null | 0
| 0
| -0.757642
| true
|
[
"metallic"
] | null |
mp-2658
|
[
"Al",
"Fe"
] |
[
13,
26
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.845505952835083,
"b": 2.845505952835083,
"c": 2.845505952835083,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlFe
|
hard_negative
| false
| null | 0
| 0
| -0.326887
| true
|
[
"metallic"
] | null |
mp-2667
|
[
"Cs",
"Au"
] |
[
55,
79
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.2828545570373535,
"b": 4.2828545570373535,
"c": 4.2828545570373535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CsAu
|
general_inorganic
| false
| null | 1.0233
| 0
| -0.360559
| false
| null | null |
mp-2672345
|
[
"Mg",
"Cu"
] |
[
12,
29
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1556813716888428,
"b": 3.1556813716888428,
"c": 3.1556813716888428,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgCu
|
hard_negative
| false
| null | 0
| 0.030953
| -0.074831
| true
|
[
"metallic"
] | null |
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