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-1187665
|
[
"Ti",
"In"
] |
[
22,
22,
22,
49
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.156228065490723,
"b": 4.156228065490723,
"c": 4.156228065490723,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ti3In
|
hard_negative
| false
| null | 0
| 0.014761
| -0.110304
| true
|
[
"metallic"
] | null |
mp-1187699
|
[
"In",
"Tm"
] |
[
69,
69,
69,
49
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.757946014404297,
"b": 4.757946014404297,
"c": 4.757946014404297,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Tm3In
|
hard_negative
| false
| null | 0
| 0.014337
| -0.328751
| true
|
[
"metallic"
] | null |
mp-1187700
|
[
"Mn",
"U"
] |
[
92,
25,
25,
25
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.8157479763031006,
"b": 3.8157479763031006,
"c": 3.8157479763031006,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
UMn3
|
hard_negative
| false
| null | 0
| 0.165977
| 0.131429
| true
|
[
"metallic"
] | null |
mp-1187729
|
[
"Tm",
"Np"
] |
[
69,
69,
69,
93
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.87545919418335,
"b": 4.87545919418335,
"c": 4.87545919418335,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Tm3Np
|
hard_negative
| false
| null | 0
| 0.345724
| 0.345724
| true
|
[
"metallic"
] | null |
mp-1187735
|
[
"Y",
"Bi"
] |
[
39,
39,
39,
83
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.892505168914795,
"b": 4.892505168914795,
"c": 4.892505168914795,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Y3Bi
|
hard_negative
| false
| null | 0
| 0.148719
| -0.412034
| true
|
[
"metallic"
] | null |
mp-1187737
|
[
"Ce",
"Yb"
] |
[
70,
58,
58,
58
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.948670387268066,
"b": 4.948670387268066,
"c": 4.948670387268066,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbCe3
|
hard_negative
| false
| null | 0
| 0.110164
| 0.110164
| true
|
[
"metallic"
] | null |
mp-1187766
|
[
"Ga",
"Y"
] |
[
39,
39,
39,
31
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.757077217102051,
"b": 4.757077217102051,
"c": 4.757077217102051,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Y3Ga
|
hard_negative
| false
| null | 0
| 0.136561
| -0.206055
| true
|
[
"metallic"
] | null |
mp-1187778
|
[
"P",
"Y"
] |
[
39,
39,
39,
15
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.590392112731934,
"b": 4.590392112731934,
"c": 4.590392112731934,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Y3P
|
hard_negative
| false
| null | 0
| 0.49528
| -0.433297
| true
|
[
"metallic"
] | null |
mp-1187788
|
[
"Si",
"Y"
] |
[
39,
39,
39,
14
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.668333053588867,
"b": 4.668333053588867,
"c": 4.668333053588867,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Y3Si
|
hard_negative
| false
| null | 0
| 0.243006
| -0.279797
| true
|
[
"metallic"
] | null |
mp-1187864
|
[
"Y",
"Np"
] |
[
39,
93,
93,
93
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.6695451736450195,
"b": 4.6695451736450195,
"c": 4.6695451736450195,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YNp3
|
hard_negative
| false
| null | 0
| 0.72026
| 0.72026
| true
|
[
"metallic"
] | null |
mp-1187866
|
[
"Y",
"Ru"
] |
[
39,
44,
44,
44
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.054049015045166,
"b": 4.054049015045166,
"c": 4.054049015045166,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YRu3
|
hard_negative
| false
| null | 0
| 0.441784
| 0.216622
| true
|
[
"metallic"
] | null |
mp-1187906
|
[
"N",
"Zn"
] |
[
30,
30,
30,
7
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.6564290523529053,
"b": 3.6564290523529053,
"c": 3.6564290523529053,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Zn3N
|
hard_negative
| false
| null | 0
| 0.796097
| 0.76927
| true
|
[
"metallic"
] | null |
mp-1187908
|
[
"As",
"Yb"
] |
[
70,
33,
33,
33
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.30501127243042,
"b": 4.30501127243042,
"c": 4.30501127243042,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbAs3
|
hard_negative
| false
| null | 0
| 0.445778
| -0.436803
| true
|
[
"metallic"
] | null |
mp-1187909
|
[
"P",
"Yb"
] |
[
70,
70,
70,
15
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.44726037979126,
"b": 4.44726037979126,
"c": 4.44726037979126,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Yb3P
|
hard_negative
| false
| null | 0
| 0.475366
| -0.329663
| true
|
[
"metallic"
] | null |
mp-1187912
|
[
"Zn",
"Se"
] |
[
30,
30,
30,
34
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.146787166595459,
"b": 4.146787166595459,
"c": 4.146787166595459,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Zn3Se
|
hard_negative
| false
| null | 0
| 0.488655
| 0.012875
| true
|
[
"metallic"
] | null |
mp-1187913
|
[
"Zn",
"Pd"
] |
[
30,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.876901626586914,
"b": 3.876901626586914,
"c": 3.876901626586914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZnPd3
|
hard_negative
| false
| null | 0
| 0.028847
| -0.317801
| true
|
[
"metallic"
] | null |
mp-1187914
|
[
"Yb",
"Bi"
] |
[
70,
83,
83,
83
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.908890247344971,
"b": 4.908890247344971,
"c": 4.908890247344971,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbBi3
|
hard_negative
| false
| null | 0
| 0.130092
| -0.218589
| true
|
[
"metallic"
] | null |
mp-1187915
|
[
"Ag",
"Yb"
] |
[
70,
70,
70,
47
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.660150527954102,
"b": 4.660150527954102,
"c": 4.660150527954102,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Yb3Ag
|
hard_negative
| false
| null | 0
| 0.19486
| 0.010579
| true
|
[
"metallic"
] | null |
mp-1187918
|
[
"P",
"Zn"
] |
[
30,
30,
30,
15
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.975517988204956,
"b": 3.975517988204956,
"c": 3.975517988204956,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Zn3P
|
hard_negative
| false
| null | 0
| 0.297626
| 0.137234
| true
|
[
"metallic"
] | null |
mp-1187923
|
[
"Cr",
"Zn"
] |
[
30,
30,
30,
24
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.7777578830718994,
"b": 3.7777578830718994,
"c": 3.7777578830718994,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Zn3Cr
|
hard_negative
| false
| null | 0
| 0.097397
| 0.097397
| true
|
[
"metallic"
] | null |
mp-1187925
|
[
"Cd",
"Yb"
] |
[
70,
70,
70,
48
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.742764472961426,
"b": 4.742764472961426,
"c": 4.742764472961426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Yb3Cd
|
hard_negative
| false
| null | 0
| 0.069615
| -0.119623
| true
|
[
"metallic"
] | null |
mp-1187953
|
[
"Yb",
"Pb"
] |
[
70,
70,
70,
82
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.777121067047119,
"b": 4.777121067047119,
"c": 4.777121067047119,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Yb3Pb
|
hard_negative
| false
| null | 0
| 0.00155
| -0.323944
| true
|
[
"metallic"
] | null |
mp-1187968
|
[
"Cu",
"Yb"
] |
[
70,
70,
70,
29
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.563807964324951,
"b": 4.563807964324951,
"c": 4.563807964324951,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Yb3Cu
|
hard_negative
| false
| null | 0
| 0.284514
| 0.126674
| true
|
[
"metallic"
] | null |
mp-1187970
|
[
"Cr",
"Yb"
] |
[
70,
70,
70,
24
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.694708824157715,
"b": 4.694708824157715,
"c": 4.694708824157715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Yb3Cr
|
hard_negative
| false
| null | 0
| 0.180046
| 0.180046
| true
|
[
"metallic"
] | null |
mp-1187998
|
[
"Yb",
"Pa"
] |
[
70,
70,
70,
91
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.814299583435059,
"b": 4.814299583435059,
"c": 4.814299583435059,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Yb3Pa
|
hard_negative
| false
| null | 0
| 0.157719
| 0.157719
| true
|
[
"metallic"
] | null |
mp-1188005
|
[
"S",
"Zr"
] |
[
40,
40,
40,
16
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.271621227264404,
"b": 4.271621227264404,
"c": 4.271621227264404,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Zr3S
|
hard_negative
| false
| null | 0
| 0.61578
| -0.338659
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1188007
|
[
"N",
"Zr"
] |
[
40,
40,
40,
7
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.123526096343994,
"b": 4.123526096343994,
"c": 4.123526096343994,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Zr3N
|
hard_negative
| false
| null | 0
| 1.559095
| 0.501047
| true
|
[
"metallic"
] | null |
mp-1188008
|
[
"Ga",
"Zr"
] |
[
40,
40,
40,
31
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.342832088470459,
"b": 4.342832088470459,
"c": 4.342832088470459,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Zr3Ga
|
hard_negative
| false
| null | 0
| 0.043779
| -0.36046
| true
|
[
"metallic"
] | null |
mp-1188012
|
[
"Zr",
"I"
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[
40,
40,
40,
53
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| 2
|
[
[
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[
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[
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| 221
|
Zr3I
|
hard_negative
| false
| null | 0
| 0.510095
| 0.080587
| true
|
[
"halide",
"metallic"
] | null |
mp-1188024
|
[
"Zr",
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[
40,
40,
40,
73
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| 2
|
[
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| 221
|
Zr3Ta
|
hard_negative
| false
| null | 0
| 0.185083
| 0.185083
| true
|
[
"metallic"
] | null |
mp-1188027
|
[
"Mn",
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[
40,
40,
40,
25
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| 2
|
[
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| 221
|
Zr3Mn
|
hard_negative
| false
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| 0.209736
| 0.139455
| true
|
[
"metallic"
] | null |
mp-1188029
|
[
"Zr",
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[
40,
40,
40,
48
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| 2
|
[
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| 221
|
Zr3Cd
|
hard_negative
| false
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| 0.019827
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|
[
"metallic"
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mp-11952
|
[
"K",
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[
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80,
80,
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| 221
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KHg11
|
hard_negative
| false
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| 0
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|
[
"metallic"
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mp-11953
|
[
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| 221
|
RbHg11
|
hard_negative
| false
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| true
|
[
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mp-1197139
|
[
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| 221
|
PuCd11
|
hard_negative
| false
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| 0
| -0.11527
| true
|
[
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mp-1197367
|
[
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| 221
|
SrHg11
|
hard_negative
| false
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| true
|
[
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mp-1198736
|
[
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NdCd11
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[
0.26570558547973633,
0.5,
0.26570558547973633
],
[
0.5,
0.26570558547973633,
0.26570558547973633
],
[
0.7342944145202637,
0.26570558547973633,
0.5
],
[
0.7342944145202637,
0.5,
0.26570558547973633
],
[
0.5,
0.7342944145202637,
0.7342944145202637
],
[
0.7342944145202637,
0.7342944145202637,
0.5
],
[
0.7342944145202637,
0.5,
0.7342944145202637
]
] |
{
"a": 9.323492050170898,
"b": 9.323492050170898,
"c": 9.323492050170898,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ThCd11
|
hard_negative
| false
| null | 0
| 0
| -0.116516
| true
|
[
"metallic"
] | null |
mp-1206376
|
[
"Mn",
"Au"
] |
[
25,
79,
79,
79
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.0813188552856445,
"b": 4.0813188552856445,
"c": 4.0813188552856445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnAu3
|
hard_negative
| false
| null | 0
| 0.086135
| -0.197532
| true
|
[
"metallic"
] | null |
mp-1206414
|
[
"F",
"Tl"
] |
[
81,
81,
9,
9,
9
] | 5
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.636709690093994,
"b": 4.636709690093994,
"c": 4.636709690093994,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Tl2F3
|
hard_negative
| false
| null | 0
| 0.077154
| -1.835472
| true
|
[
"halide",
"metallic"
] | null |
mp-1206423
|
[
"In",
"Nd"
] |
[
60,
49
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8678388595581055,
"b": 3.8678388595581055,
"c": 3.8678388595581055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdIn
|
hard_negative
| false
| null | 0
| 0
| -0.628529
| true
|
[
"metallic"
] | null |
mp-1206425
|
[
"N",
"Co"
] |
[
27,
27,
27,
27,
7
] | 5
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7095305919647217,
"b": 3.7095305919647217,
"c": 3.7095305919647217,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Co4N
|
hard_negative
| false
| null | 0
| 0.069595
| 0.069595
| true
|
[
"metallic"
] | null |
mp-12065
|
[
"Ag",
"Pt"
] |
[
47,
47,
47,
78
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.05612850189209,
"b": 4.05612850189209,
"c": 4.05612850189209,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ag3Pt
|
hard_negative
| false
| null | 0
| 0.020805
| -0.020391
| true
|
[
"metallic"
] | null |
mp-1206590
|
[
"Co",
"Au"
] |
[
27,
79,
79,
79
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.024450778961182,
"b": 4.024450778961182,
"c": 4.024450778961182,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CoAu3
|
hard_negative
| false
| null | 0
| 0.234504
| 0.234504
| true
|
[
"metallic"
] | null |
mp-1206636
|
[
"Sr",
"Tl"
] |
[
38,
81,
81,
81
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.944187164306641,
"b": 4.944187164306641,
"c": 4.944187164306641,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SrTl3
|
hard_negative
| false
| null | 0
| 0.029405
| -0.294486
| true
|
[
"metallic"
] | null |
mp-12067
|
[
"Al",
"Mn"
] |
[
25,
13
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.9478979110717773,
"b": 2.9478979110717773,
"c": 2.9478979110717773,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnAl
|
hard_negative
| false
| null | 0
| 0.047696
| -0.22459
| true
|
[
"metallic"
] | null |
mp-1206752
|
[
"Ce",
"Tl"
] |
[
58,
81
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9131500720977783,
"b": 3.9131500720977783,
"c": 3.9131500720977783,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CeTl
|
hard_negative
| false
| null | 0
| 0.008205
| -0.424383
| true
|
[
"metallic"
] | null |
mp-1206765
|
[
"Sc",
"Sn"
] |
[
21,
50
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6154260635375977,
"b": 3.6154260635375977,
"c": 3.6154260635375977,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScSn
|
hard_negative
| false
| null | 0
| 0.173332
| -0.497368
| true
|
[
"metallic"
] | null |
mp-1206794
|
[
"Li",
"Au"
] |
[
3,
79
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.0839481353759766,
"b": 3.0839481353759766,
"c": 3.0839481353759766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LiAu
|
hard_negative
| true
| 1
| 0
| 0
| -0.56266
| true
|
[
"li",
"metallic"
] | null |
mp-1206907
|
[
"N",
"Tl"
] |
[
81,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1599628925323486,
"b": 3.1599628925323486,
"c": 3.1599628925323486,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TlN
|
hard_negative
| false
| null | 0
| 1.611584
| 1.611584
| true
|
[
"metallic"
] | null |
mp-1207075
|
[
"O",
"Tl"
] |
[
81,
8
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.18127703666687,
"b": 3.18127703666687,
"c": 3.18127703666687,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TlO
|
hard_negative
| false
| null | 0
| 0.570393
| -0.432114
| true
|
[
"oxide",
"metallic"
] | null |
mp-12083
|
[
"Cr",
"Ir"
] |
[
24,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.8141374588012695,
"b": 3.8141374588012695,
"c": 3.8141374588012695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CrIr3
|
hard_negative
| false
| null | 0
| 0
| -0.258464
| true
|
[
"metallic"
] | null |
mp-12086
|
[
"Cu",
"Pt"
] |
[
29,
29,
29,
78
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.683091878890991,
"b": 3.683091878890991,
"c": 3.683091878890991,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Cu3Pt
|
hard_negative
| false
| null | 0
| 0
| -0.160377
| true
|
[
"metallic"
] | null |
mp-1209103
|
[
"N",
"Rb"
] |
[
37,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6229751110076904,
"b": 3.6229751110076904,
"c": 3.6229751110076904,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
RbN
|
hard_negative
| false
| null | 0
| 1.333438
| 1.239968
| true
|
[
"metallic"
] | null |
mp-12107
|
[
"Ti",
"Pt"
] |
[
22,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.924525499343872,
"b": 3.924525499343872,
"c": 3.924525499343872,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiPt3
|
hard_negative
| false
| null | 0
| 0.004864
| -0.922692
| true
|
[
"metallic"
] | null |
mp-1211
|
[
"Sc",
"Cd"
] |
[
21,
48
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.5262556076049805,
"b": 3.5262556076049805,
"c": 3.5262556076049805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScCd
|
hard_negative
| false
| null | 0
| 0
| -0.324227
| true
|
[
"metallic"
] | null |
mp-12110
|
[
"Ru",
"Ta"
] |
[
73,
44
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.178842067718506,
"b": 3.178842067718506,
"c": 3.178842067718506,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TaRu
|
hard_negative
| false
| null | 0
| 0.03352
| -0.312717
| true
|
[
"metallic"
] | null |
mp-1211148
|
[
"Li",
"Pb"
] |
[
3,
82,
82,
82
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] |
{
"a": 5.179837703704834,
"b": 5.179837703704834,
"c": 5.179837703704834,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LiPb3
|
hard_negative
| true
| 1
| 0
| 0.408284
| 0.272345
| true
|
[
"li",
"metallic"
] | null |
mp-1212000
|
[
"C",
"In"
] |
[
49,
6,
6,
6,
6,
6,
6
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.39037901163101196,
0,
0
],
[
0.609620988368988,
0,
0
],
[
0,
0.39037901163101196,
0
],
[
0,
0.609620988368988,
0
],
[
0,
0,
0.39037901163101196
],
[
0,
0,
0.609620988368988
]
] |
{
"a": 5.774963855743408,
"b": 5.774963855743408,
"c": 5.774963855743408,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
InC6
|
hard_negative
| false
| null | 0
| 2.384864
| 2.384864
| true
|
[
"metallic"
] | null |
mp-1212609
|
[
"Ga",
"Pd"
] |
[
31,
46
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.120572090148926,
"b": 3.120572090148926,
"c": 3.120572090148926,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GaPd
|
hard_negative
| false
| null | 0
| 0.085913
| -0.576735
| true
|
[
"metallic"
] | null |
mp-1212658
|
[
"C",
"Ga"
] |
[
31,
6,
6,
6,
6,
6,
6
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.3825699985027313,
0,
0
],
[
0.6174299716949463,
0,
0
],
[
0,
0.3825699985027313,
0
],
[
0,
0.6174299716949463,
0
],
[
0,
0,
0.3825699985027313
],
[
0,
0,
0.6174299716949463
]
] |
{
"a": 5.390120029449463,
"b": 5.390120029449463,
"c": 5.390120029449463,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GaC6
|
hard_negative
| false
| null | 0
| 2.271605
| 2.271605
| true
|
[
"metallic"
] | null |
mp-1214819
|
[
"C",
"Al"
] |
[
13,
6,
6,
6,
6,
6,
6
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.3804660141468048,
0,
0
],
[
0.6195340156555176,
0,
0
],
[
0,
0.3804660141468048,
0
],
[
0,
0.6195340156555176,
0
],
[
0,
0,
0.3804660141468048
],
[
0,
0,
0.6195340156555176
]
] |
{
"a": 5.351626873016357,
"b": 5.351626873016357,
"c": 5.351626873016357,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlC6
|
hard_negative
| false
| null | 0
| 2.002829
| 1.943265
| true
|
[
"metallic"
] | null |
mp-1219459
|
[
"Sb",
"Te"
] |
[
51,
52
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.826633930206299,
"b": 3.826633930206299,
"c": 3.826633930206299,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SbTe
|
hard_negative
| false
| null | 0
| 0.308593
| -0.013603
| true
|
[
"metallic"
] | null |
mp-1226196
|
[
"Cr",
"Ni"
] |
[
24,
28
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.8935940265655518,
"b": 2.8935940265655518,
"c": 2.8935940265655518,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CrNi
|
hard_negative
| false
| null | 0
| 0.270586
| 0.270586
| true
|
[
"metallic"
] | null |
mp-1236
|
[
"Ag",
"Nd"
] |
[
60,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.733872175216675,
"b": 3.733872175216675,
"c": 3.733872175216675,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdAg
|
hard_negative
| false
| null | 0
| 0
| -0.279321
| true
|
[
"metallic"
] | null |
mp-1238821
|
[
"B",
"Si"
] |
[
14,
14,
14,
5
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.6477789878845215,
"b": 3.6477789878845215,
"c": 3.6477789878845215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Si3B
|
hard_negative
| false
| null | 0
| 0.973606
| 0.958889
| true
|
[
"metallic"
] | null |
mp-12585
|
[
"Cr",
"Rh"
] |
[
24,
45,
45,
45
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.790553092956543,
"b": 3.790553092956543,
"c": 3.790553092956543,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CrRh3
|
hard_negative
| false
| null | 0
| 0
| -0.147203
| true
|
[
"metallic"
] | null |
mp-12586
|
[
"Cu",
"Sm"
] |
[
62,
29
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.521575450897217,
"b": 3.521575450897217,
"c": 3.521575450897217,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SmCu
|
hard_negative
| false
| null | 0
| 0.031348
| -0.184469
| true
|
[
"metallic"
] | null |
mp-1259
|
[
"Al",
"Yb"
] |
[
70,
13,
13,
13
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.181695938110352,
"b": 4.181695938110352,
"c": 4.181695938110352,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbAl3
|
hard_negative
| false
| null | 0
| 0
| -0.451476
| true
|
[
"metallic"
] | null |
mp-12593
|
[
"Sc",
"Ir"
] |
[
21,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.927670478820801,
"b": 3.927670478820801,
"c": 3.927670478820801,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScIr3
|
hard_negative
| false
| null | 0
| 0
| -0.621093
| true
|
[
"metallic"
] | null |
mp-12594
|
[
"Ti",
"Ir"
] |
[
22,
77
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.1216371059417725,
"b": 3.1216371059417725,
"c": 3.1216371059417725,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiIr
|
hard_negative
| false
| null | 0
| 0.085348
| -0.772272
| true
|
[
"metallic"
] | null |
mp-12598
|
[
"Pr",
"Pt"
] |
[
59,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.197927951812744,
"b": 4.197927951812744,
"c": 4.197927951812744,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrPt3
|
hard_negative
| false
| null | 0
| 0.05197
| -0.803484
| true
|
[
"metallic"
] | null |
mp-12599
|
[
"Pr",
"Tl"
] |
[
59,
81
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.915630578994751,
"b": 3.915630578994751,
"c": 3.915630578994751,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrTl
|
hard_negative
| false
| null | 0
| 0
| -0.504133
| true
|
[
"metallic"
] | null |
mp-1261
|
[
"Zn",
"Eu"
] |
[
63,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.741199016571045,
"b": 3.741199016571045,
"c": 3.741199016571045,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
EuZn
|
hard_negative
| false
| null | 0
| 0
| -0.257694
| true
|
[
"metallic"
] | null |
mp-1263
|
[
"Ru",
"U"
] |
[
92,
44,
44,
44
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.9711639881134033,
"b": 3.9711639881134033,
"c": 3.9711639881134033,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
URu3
|
hard_negative
| false
| null | 0
| 0
| -0.353889
| true
|
[
"metallic"
] | null |
mp-1264
|
[
"Cd",
"Au"
] |
[
48,
79,
79,
79
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.166629791259766,
"b": 4.166629791259766,
"c": 4.166629791259766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CdAu3
|
hard_negative
| false
| null | 0
| 0.011046
| -0.142866
| true
|
[
"metallic"
] | null |
mp-12660
|
[
"B",
"Lu"
] |
[
71,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.8016080260276794,
0.5,
0.5
],
[
0.19839200377464294,
0.5,
0.5
],
[
0.5,
0.5,
0.8016080260276794
],
[
0.5,
0.5,
0.19839200377464294
],
[
0.5,
0.19839200377464294,
0.5
],
[
0.5,
0.8016080260276794,
0.5
]
] |
{
"a": 4.0758161544799805,
"b": 4.0758161544799805,
"c": 4.0758161544799805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LuB6
|
hard_negative
| false
| null | 0
| 0.103003
| -0.349723
| true
|
[
"metallic"
] | null |
mp-12661
|
[
"Cd",
"In"
] |
[
48,
48,
48,
49
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.496608257293701,
"b": 4.496608257293701,
"c": 4.496608257293701,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Cd3In
|
hard_negative
| false
| null | 0
| 0.041733
| 0.041733
| true
|
[
"metallic"
] | null |
mp-12674
|
[
"Mn",
"Au"
] |
[
25,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.2077581882476807,
"b": 3.2077581882476807,
"c": 3.2077581882476807,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnAu
|
hard_negative
| false
| null | 0
| 0
| -0.373968
| true
|
[
"metallic"
] | null |
mp-12753
|
[
"Al",
"Gd"
] |
[
64,
13
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6279640197753906,
"b": 3.6279640197753906,
"c": 3.6279640197753906,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GdAl
|
hard_negative
| false
| null | 0
| 0.059708
| -0.371218
| true
|
[
"metallic"
] | null |
mp-12762
|
[
"B",
"Pr"
] |
[
59,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.7998858094215393,
0.5,
0.5
],
[
0.2001142054796219,
0.5,
0.5
],
[
0.5,
0.5,
0.7998858094215393
],
[
0.5,
0.5,
0.2001142054796219
],
[
0.5,
0.2001142054796219,
0.5
],
[
0.5,
0.7998858094215393,
0.5
]
] |
{
"a": 4.140857219696045,
"b": 4.140857219696045,
"c": 4.140857219696045,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrB6
|
hard_negative
| false
| null | 0
| 0
| -0.547514
| true
|
[
"metallic"
] | null |
mp-12763
|
[
"B",
"Tb"
] |
[
65,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.8010548949241638,
0.5,
0.5
],
[
0.19894511997699738,
0.5,
0.5
],
[
0.5,
0.5,
0.8010548949241638
],
[
0.5,
0.5,
0.19894511997699738
],
[
0.5,
0.19894511997699738,
0.5
],
[
0.5,
0.8010548949241638,
0.5
]
] |
{
"a": 4.090240001678467,
"b": 4.090240001678467,
"c": 4.090240001678467,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TbB6
|
hard_negative
| false
| null | 0
| 0.008687
| -0.474796
| true
|
[
"metallic"
] | null |
mp-12778
|
[
"V",
"Os"
] |
[
23,
76
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.016573667526245,
"b": 3.016573667526245,
"c": 3.016573667526245,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
VOs
|
hard_negative
| false
| null | 0
| 0
| -0.336674
| true
|
[
"metallic"
] | null |
mp-12793
|
[
"Al",
"Nd"
] |
[
60,
13
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7263834476470947,
"b": 3.7263834476470947,
"c": 3.7263834476470947,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdAl
|
hard_negative
| false
| null | 0
| 0.06651
| -0.38887
| true
|
[
"metallic"
] | null |
mp-12798
|
[
"Ni",
"Pt"
] |
[
28,
28,
28,
78
] | 4
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.6245667934417725,
"b": 3.6245667934417725,
"c": 3.6245667934417725,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ni3Pt
|
hard_negative
| false
| null | 0
| 0
| -0.069346
| true
|
[
"metallic"
] | null |
mp-1291
|
[
"In",
"Er"
] |
[
68,
49,
49,
49
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.594079971313477,
"b": 4.594079971313477,
"c": 4.594079971313477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErIn3
|
hard_negative
| false
| null | 0
| 0
| -0.485003
| true
|
[
"metallic"
] | null |
mp-1296
|
[
"B",
"Er"
] |
[
68,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.8015031218528748,
0.5,
0.5
],
[
0.19849687814712524,
0.5,
0.5
],
[
0.5,
0.5,
0.8015031218528748
],
[
0.5,
0.5,
0.19849687814712524
],
[
0.5,
0.19849687814712524,
0.5
],
[
0.5,
0.8015031218528748,
0.5
]
] |
{
"a": 4.0740132331848145,
"b": 4.0740132331848145,
"c": 4.0740132331848145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErB6
|
hard_negative
| false
| null | 0
| 0.053575
| -0.419698
| true
|
[
"metallic"
] | null |
mp-12981
|
[
"N",
"Sc"
] |
[
21,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.7914578914642334,
"b": 2.7914578914642334,
"c": 2.7914578914642334,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScN
|
hard_negative
| false
| null | 0
| 1.032668
| -1.059685
| true
|
[
"metallic"
] | null |
mp-12982
|
[
"Sc",
"As"
] |
[
21,
33
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.395698070526123,
"b": 3.395698070526123,
"c": 3.395698070526123,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScAs
|
hard_negative
| false
| null | 0
| 0.483481
| -1.102195
| true
|
[
"metallic"
] | null |
mp-12983
|
[
"Sc",
"Sb"
] |
[
21,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.629322052001953,
"b": 3.629322052001953,
"c": 3.629322052001953,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScSb
|
hard_negative
| false
| null | 0
| 0.321589
| -0.782401
| true
|
[
"metallic"
] | null |
mp-13035
|
[
"N",
"Mo"
] |
[
42,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.7045459747314453,
"b": 2.7045459747314453,
"c": 2.7045459747314453,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MoN
|
hard_negative
| false
| null | 0
| 0.738668
| 0.192447
| true
|
[
"metallic"
] | null |
mp-13098
|
[
"N",
"Y"
] |
[
39,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.0085389614105225,
"b": 3.0085389614105225,
"c": 3.0085389614105225,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YN
|
hard_negative
| false
| null | 0
| 0.936038
| -1.063579
| true
|
[
"metallic"
] | null |
mp-13100
|
[
"Mo",
"Pt"
] |
[
42,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.9795210361480713,
"b": 3.9795210361480713,
"c": 3.9795210361480713,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MoPt3
|
hard_negative
| false
| null | 0
| 0.148863
| -0.149098
| true
|
[
"metallic"
] | null |
mp-13132
|
[
"N",
"La"
] |
[
57,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1705830097198486,
"b": 3.1705830097198486,
"c": 3.1705830097198486,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LaN
|
hard_negative
| false
| null | 0
| 0.595231
| -0.98016
| true
|
[
"metallic"
] | null |
mp-13141
|
[
"Te",
"Hg"
] |
[
80,
52
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.810818910598755,
"b": 3.810818910598755,
"c": 3.810818910598755,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HgTe
|
hard_negative
| false
| null | 0
| 0.421998
| 0.231861
| true
|
[
"metallic"
] | null |
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