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-1187816
|
[
"Y",
"Ag"
] |
[
39,
39,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
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0,
0.5,
0.25
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0
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0.5,
0,
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[
0,
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0.75
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0,
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] |
{
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"c": 8.282151222229004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YAg3
|
hard_negative
| false
| null | 0
| 0.051395
| -0.214797
| true
|
[
"metallic"
] | null |
mp-1187819
|
[
"Y",
"Bi"
] |
[
39,
39,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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0
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[
0.5,
0,
0.75
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[
0,
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0.75
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[
0,
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{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YBi3
|
hard_negative
| false
| null | 0
| 0.096339
| -0.453153
| true
|
[
"metallic"
] | null |
mp-1187829
|
[
"Y",
"Th"
] |
[
39,
39,
39,
39,
39,
39,
90,
90
] | 8
| 2
|
[
[
0,
0.5,
0.25
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0.5,
0,
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[
0.5,
0.5,
0
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0,
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0.75
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[
0,
0,
0.5
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[
0,
0,
0
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[
0.5,
0.5,
0.5
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] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Y3Th
|
hard_negative
| false
| null | 0
| 0.083535
| 0.083535
| true
|
[
"metallic"
] | null |
mp-1187844
|
[
"Zr",
"Pb"
] |
[
40,
40,
40,
40,
40,
40,
82,
82
] | 8
| 2
|
[
[
0,
0.5,
0.25
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0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0,
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0.75
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[
0,
0,
0.5
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[
0,
0,
0
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[
0.5,
0.5,
0.5
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] |
{
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"beta": 90,
"gamma": 90
}
| 139
|
Zr3Pb
|
hard_negative
| false
| null | 0
| 0.036974
| -0.213198
| true
|
[
"metallic"
] | null |
mp-1187849
|
[
"Y",
"Ho"
] |
[
39,
39,
67,
67,
67,
67,
67,
67
] | 8
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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0.25
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0.5,
0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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] |
{
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"c": 10.039575576782227,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YHo3
|
hard_negative
| false
| null | 0
| 0.062547
| 0.060744
| true
|
[
"metallic"
] | null |
mp-1187881
|
[
"Y",
"Pb"
] |
[
39,
39,
39,
39,
39,
39,
82,
82
] | 8
| 2
|
[
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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0,
0.75
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[
0,
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0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
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"c": 10.708284378051758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Y3Pb
|
hard_negative
| false
| null | 0
| 0.116269
| -0.37839
| true
|
[
"metallic"
] | null |
mp-1187882
|
[
"Y",
"U"
] |
[
39,
39,
92,
92,
92,
92,
92,
92
] | 8
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
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"c": 9.536946296691895,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YU3
|
hard_negative
| false
| null | 0
| 0.575432
| 0.575432
| true
|
[
"metallic"
] | null |
mp-1187893
|
[
"Y",
"Np"
] |
[
39,
39,
93,
93,
93,
93,
93,
93
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
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"c": 9.20148754119873,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YNp3
|
hard_negative
| false
| null | 0
| 0.701362
| 0.701362
| true
|
[
"metallic"
] | null |
mp-1187903
|
[
"Tm",
"Np"
] |
[
69,
69,
69,
69,
69,
69,
93,
93
] | 8
| 2
|
[
[
0.5,
0,
0.25
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[
0,
0.5,
0.25
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[
0.5,
0.5,
0
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[
0,
0.5,
0.75
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[
0.5,
0,
0.75
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
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"c": 9.940403938293457,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Tm3Np
|
hard_negative
| false
| null | 0
| 0.363909
| 0.363909
| true
|
[
"metallic"
] | null |
mp-1187936
|
[
"Si",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
14,
14
] | 8
| 2
|
[
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.929517984390259,
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"c": 7.906109809875488,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Si
|
hard_negative
| false
| null | 0
| 0.196565
| 0.196565
| true
|
[
"metallic"
] | null |
mp-1187941
|
[
"Si",
"Zn"
] |
[
30,
30,
14,
14,
14,
14,
14,
14
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.7983500957489014,
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"c": 8.47243595123291,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZnSi3
|
hard_negative
| false
| null | 0
| 0.518562
| 0.518562
| true
|
[
"metallic"
] | null |
mp-1187946
|
[
"Zn",
"Ag"
] |
[
30,
30,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.026778221130371,
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"c": 8.144073486328125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZnAg3
|
hard_negative
| false
| null | 0
| 0.008653
| -0.009139
| true
|
[
"metallic"
] | null |
mp-1187951
|
[
"Co",
"Zn"
] |
[
30,
30,
27,
27,
27,
27,
27,
27
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.570631980895996,
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"c": 7.167034149169922,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZnCo3
|
hard_negative
| false
| null | 0
| 0.076359
| 0.059749
| true
|
[
"metallic"
] | null |
mp-1187966
|
[
"Yb",
"Hf"
] |
[
70,
70,
70,
70,
70,
70,
72,
72
] | 8
| 2
|
[
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.779426097869873,
"b": 4.779426097869873,
"c": 9.554158210754395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Yb3Hf
|
hard_negative
| false
| null | 0
| 0.134326
| 0.134326
| true
|
[
"metallic"
] | null |
mp-1187973
|
[
"Mg",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
12,
12
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.89389705657959,
"b": 4.89389705657959,
"c": 9.37128734588623,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Yb3Mg
|
hard_negative
| false
| null | 0
| 0.089809
| 0.043347
| true
|
[
"metallic"
] | null |
mp-1187976
|
[
"Zn",
"Sn"
] |
[
30,
30,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.427083969116211,
"b": 4.427083969116211,
"c": 10.410659790039062,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZnSn3
|
hard_negative
| false
| null | 0
| 0.123252
| 0.123252
| true
|
[
"metallic"
] | null |
mp-1187981
|
[
"Nb",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
41,
41
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.68088960647583,
"b": 4.68088960647583,
"c": 9.328451156616211,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Yb3Nb
|
hard_negative
| false
| null | 0
| 0.187481
| 0.187481
| true
|
[
"metallic"
] | null |
mp-1188016
|
[
"Be",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
4,
4
] | 8
| 2
|
[
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.233518123626709,
"b": 4.233518123626709,
"c": 8.801688194274902,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zr3Be
|
hard_negative
| false
| null | 0
| 0.143029
| 0.070701
| true
|
[
"metallic"
] | null |
mp-1188028
|
[
"P",
"Zr"
] |
[
40,
40,
15,
15,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.7793118953704834,
"b": 3.7793118953704834,
"c": 9.012206077575684,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrP3
|
hard_negative
| false
| null | 0
| 0.478886
| -0.240495
| true
|
[
"metallic"
] | null |
mp-1188030
|
[
"Zr",
"Cd"
] |
[
40,
40,
40,
40,
40,
40,
48,
48
] | 8
| 2
|
[
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.382564067840576,
"b": 4.382564067840576,
"c": 9.228684425354004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zr3Cd
|
hard_negative
| false
| null | 0
| 0.020269
| -0.081766
| true
|
[
"metallic"
] | null |
mp-1188041
|
[
"Mn",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
25,
25
] | 8
| 2
|
[
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
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| 139
|
Zr3Mn
|
hard_negative
| false
| null | 0
| 0.210197
| 0.139917
| true
|
[
"metallic"
] | null |
mp-1188048
|
[
"N",
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[
40,
40,
40,
40,
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40,
7,
7
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| 139
|
Zr3N
|
hard_negative
| false
| null | 0
| 1.550246
| 0.492199
| true
|
[
"metallic"
] | null |
mp-1188054
|
[
"Zr",
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[
40,
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45,
45
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| 139
|
Zr3Rh
|
hard_negative
| false
| null | 0
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| true
|
[
"metallic"
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mp-1188068
|
[
"Zr",
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[
40,
40,
93,
93,
93,
93,
93,
93
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| 139
|
ZrNp3
|
hard_negative
| false
| null | 0
| 0.54228
| 0.54228
| true
|
[
"metallic"
] | null |
mp-1188513
|
[
"Si",
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[
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| 139
|
HoSi3
|
hard_negative
| false
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|
[
"metallic"
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mp-1189414
|
[
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| 139
|
YbSi3
|
hard_negative
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| true
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[
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mp-1189496
|
[
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| 139
|
Rb3Pd
|
hard_negative
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| true
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[
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mp-1189560
|
[
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| 139
|
YSi3
|
hard_negative
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[
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mp-1190013
|
[
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| 139
|
TiNi
|
hard_negative
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[
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mp-1196279
|
[
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| 139
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mp-1201140
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| 139
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mp-1201454
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[
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[
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{
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"alpha": 90,
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}
| 139
|
CaSi3
|
hard_negative
| false
| null | 0
| 0.125403
| -0.19475
| true
|
[
"metallic"
] | null |
mp-1205360
|
[
"Ca",
"Ge"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32
| 2
|
[
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[
0.1827230006456375,
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] |
{
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}
| 139
|
CaGe3
|
hard_negative
| false
| null | 0
| 0.090985
| -0.325595
| true
|
[
"metallic"
] | null |
mp-1205768
|
[
"Zr",
"Pt"
] |
[
40,
40,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 18
| 2
|
[
[
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0
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[
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[
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0.1650313287973404,
0.5
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[
0.6650313138961792,
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0
]
] |
{
"a": 8.451088905334473,
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}
| 139
|
ZrPt8
|
hard_negative
| false
| null | 0
| 0
| -0.558645
| true
|
[
"metallic"
] | null |
mp-1206229
|
[
"Sm",
"Bi"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
83,
83,
83,
83
] | 12
| 2
|
[
[
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[
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[
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[
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[
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[
0.5,
0.5,
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[
0,
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] |
{
"a": 4.573238849639893,
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}
| 139
|
Sm2Bi
|
hard_negative
| false
| null | 0
| 0.008192
| -0.795305
| true
|
[
"metallic"
] | null |
mp-1206408
|
[
"C",
"K"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
6,
6
] | 10
| 2
|
[
[
0,
0.7685109972953796,
0.5
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[
0,
0.23148900270462036,
0.5
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[
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0
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0
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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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[
0.5,
0.5,
0.5
]
] |
{
"a": 10.618277549743652,
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"c": 4.097452163696289,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
K4C
|
hard_negative
| false
| null | 0
| 0.95715
| 0.946749
| true
|
[
"metallic"
] | null |
mp-1206428
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0.5,
0
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0.5,
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0
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[
0,
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0.5
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0.75,
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[
0.25,
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[
0,
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0
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[
0.75,
0.75,
0.75
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[
0.75,
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0.25
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[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.395489692687988,
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"beta": 90,
"gamma": 90
}
| 139
|
Li3Mg5
|
hard_negative
| true
| 6
| 0
| 0.026798
| -0.028068
| true
|
[
"li",
"metallic"
] | null |
mp-1206675
|
[
"C",
"Pu"
] |
[
94,
94,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
0,
0.3919835090637207
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0.5,
0.5,
0.1080164983868599
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[
0.5,
0.5,
0.8919835090637207
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[
0,
0,
0.6080164909362793
]
] |
{
"a": 3.660054922103882,
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"c": 6.135550022125244,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PuC2
|
hard_negative
| false
| null | 0
| 0.045933
| -0.191336
| true
|
[
"metallic"
] | null |
mp-1206707
|
[
"Ce",
"Pb"
] |
[
58,
58,
82,
82,
82,
82
] | 6
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
0,
0.341499000787735
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[
0.5,
0.5,
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[
0.5,
0.5,
0.8414989709854126
],
[
0,
0,
0.6585010290145874
]
] |
{
"a": 3.3944098949432373,
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"c": 15.671035766601562,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CePb2
|
hard_negative
| false
| null | 0
| 0.271207
| -0.077965
| true
|
[
"metallic"
] | null |
mp-1206780
|
[
"Ti",
"Sb"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.5,
0.5,
0.6709809899330139
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[
0,
0,
0.8290190100669861
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[
0,
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0
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[
0.5,
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0
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[
0,
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0.17098096013069153
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[
0.5,
0.5,
0.32901903986930847
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[
0.5,
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0.5
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[
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0.5
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[
0.5,
0.5,
0.8596566915512085
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[
0,
0,
0.6403433084487915
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[
0,
0,
0.3596566915512085
],
[
0.5,
0.5,
0.1403433233499527
]
] |
{
"a": 3.9207546710968018,
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"c": 14.736483573913574,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti2Sb
|
hard_negative
| false
| null | 0
| 0
| -0.526163
| true
|
[
"metallic"
] | null |
mp-1206936
|
[
"La",
"Pb"
] |
[
57,
57,
82,
82,
82,
82
] | 6
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
],
[
0,
0,
0.31360548734664917
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[
0.5,
0.5,
0.18639449775218964
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[
0.5,
0.5,
0.8136054873466492
],
[
0,
0,
0.6863945126533508
]
] |
{
"a": 4.132686138153076,
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"c": 11.276900291442871,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LaPb2
|
hard_negative
| false
| null | 0
| 0.190511
| -0.30385
| true
|
[
"metallic"
] | null |
mp-1207004
|
[
"Pd",
"Hf"
] |
[
72,
72,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
0,
0.3390277326107025
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[
0.5,
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[
0.5,
0.5,
0.8390277624130249
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[
0,
0,
0.6609722375869751
]
] |
{
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"c": 8.714174270629883,
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}
| 139
|
HfPd2
|
hard_negative
| false
| null | 0
| 0.005673
| -0.835487
| true
|
[
"metallic"
] | null |
mp-1207162
|
[
"C",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
6,
6
] | 10
| 2
|
[
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0,
0.5
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[
0.23257000744342804,
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0.5
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[
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[
0.5,
0.7325699925422668,
0
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[
0.26743000745773315,
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[
0.7325699925422668,
0.5,
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[
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[
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0.23257000744342804,
0.5
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[
0,
0,
0
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[
0.5,
0.5,
0.5
]
] |
{
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"c": 4.342261791229248,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Rb4C
|
hard_negative
| false
| null | 0
| 1.017422
| 1.010159
| true
|
[
"metallic"
] | null |
mp-1207242
|
[
"Pr",
"Pb"
] |
[
59,
59,
82,
82,
82,
82
] | 6
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
0,
0.34557801485061646
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[
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[
0.5,
0.5,
0.8455780148506165
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[
0,
0,
0.6544219851493835
]
] |
{
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"c": 17.40904998779297,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PrPb2
|
hard_negative
| false
| null | 0
| 0.352572
| -0.252049
| true
|
[
"metallic"
] | null |
mp-1207826
|
[
"Ge",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
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39,
39,
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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32,
32,
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32,
32,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 84
| 2
|
[
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[
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[
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[
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| 139
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Y11Ge10
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mp-1209233
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| 139
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Sc11Ga10
|
hard_negative
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| true
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[
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mp-12105
|
[
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[
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| 139
|
RbO2
|
hard_negative
| false
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| 0
| -0.97226
| true
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[
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mp-1210627
|
[
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| 139
|
Mn3Ga
|
hard_negative
| false
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| -0.085788
| true
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[
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mp-1210958
|
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| 139
|
Mn7Pd9
|
hard_negative
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[
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mp-1213526
|
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| 139
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Dy11Ge10
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hard_negative
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mp-1215363
|
[
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[
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| 139
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Zr4Pd
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hard_negative
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mp-1216464
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| 139
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V4N3
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hard_negative
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mp-1216986
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[
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| 139
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TiFe4
|
hard_negative
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[
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mp-1217135
|
[
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| 139
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Ti4O3
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hard_negative
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[
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mp-1217157
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[
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| 139
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Ti3O4
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hard_negative
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[
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mp-1217167
|
[
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[
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| 139
|
Ti3N4
|
hard_negative
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[
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mp-1217168
|
[
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[
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| 139
|
Ti4Pd
|
hard_negative
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[
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mp-1217329
|
[
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[
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| 139
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ThZr2
|
hard_negative
| false
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| true
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[
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mp-1218001
|
[
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[
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| 139
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Ta2O5
|
general_inorganic
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[
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mp-1218021
|
[
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| 139
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Ta4N3
|
hard_negative
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[
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mp-1220318
|
[
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NbH
|
hard_negative
| false
| null | 0
| 0.053911
| -0.133577
| true
|
[
"metallic"
] | null |
mp-1222037
|
[
"Mg",
"In"
] |
[
12,
12,
49,
49,
49,
49
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.339067667722702
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[
0.5,
0.5,
0.16093234717845917
],
[
0.5,
0.5,
0.8390676379203796
],
[
0,
0,
0.6609323620796204
]
] |
{
"a": 3.314601421356201,
"b": 3.314601421356201,
"c": 13.090699195861816,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MgIn2
|
hard_negative
| false
| null | 0
| 0.021539
| -0.029136
| true
|
[
"metallic"
] | null |
mp-1222266
|
[
"S",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16
] | 14
| 2
|
[
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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[
0.5,
0,
0.75
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[
0.5,
0,
0
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[
0,
0,
0.2505974769592285
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[
0,
0.5,
0
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[
0.5,
0.5,
0.2494025081396103
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[
0,
0.5,
0.5
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[
0.5,
0.5,
0.7505974769592285
],
[
0.5,
0,
0.5
],
[
0,
0,
0.7494025230407715
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] |
{
"a": 5.3460564613342285,
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"c": 10.632461547851562,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Lu3S4
|
hard_negative
| false
| null | 0
| 0.018732
| -2.290575
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1222990
|
[
"Mg",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
12,
12
] | 10
| 2
|
[
[
0.5,
0.5,
0.9115849733352661
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[
0,
0,
0.806132972240448
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[
0.5,
0.5,
0.693867027759552
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[
0,
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0.5884150266647339
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[
0,
0,
0.4115850031375885
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[
0.5,
0.5,
0.3061330020427704
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[
0,
0,
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0.5,
0.5,
0.0884149968624115
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[
0,
0,
0
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[
0.5,
0.5,
0.5
]
] |
{
"a": 3.812145233154297,
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"c": 23.835277557373047,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
La4Mg
|
hard_negative
| false
| null | 0
| 0.022756
| -0.017565
| true
|
[
"metallic"
] | null |
mp-12241
|
[
"Ca",
"Sb"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
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20,
20,
20,
20,
20,
20,
20,
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20,
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20,
20,
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20,
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20,
20,
20,
51,
51,
51,
51,
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51,
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51,
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51,
51,
51,
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51,
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51,
51,
51,
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 84
| 2
|
[
[
0.5,
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0.7940388917922974,
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[
0.29403892159461975,
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[
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0.5,
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[
0.5,
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[
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0.5,
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0.5
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0.12655122578144073,
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0.5
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0.5
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0.12655122578144073,
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[
0,
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[
0.5,
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[
0.20596107840538025,
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[
0.7940388917922974,
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[
0.20596107840538025,
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[
0.7059611082077026,
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[
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[
0.7059611082077026,
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[
0.29403892159461975,
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[
0.7940388917922974,
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] |
{
"a": 12.017578125,
"b": 12.017578125,
"c": 17.24673843383789,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ca11Sb10
|
hard_negative
| false
| null | 0
| 0
| -1.03713
| true
|
[
"metallic"
] | null |
mp-1225177
|
[
"Si",
"Fe"
] |
[
26,
26,
26,
26,
14,
14
] | 6
| 2
|
[
[
0,
0,
0.3396320044994354
],
[
0.5,
0.5,
0.16036799550056458
],
[
0.5,
0.5,
0.839631974697113
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[
0,
0,
0.660368025302887
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.6949679851531982,
"b": 2.6949679851531982,
"c": 8.905136108398438,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Fe2Si
|
hard_negative
| false
| null | 0
| 0.125958
| -0.235414
| true
|
[
"metallic"
] | null |
mp-1225226
|
[
"Fe",
"Mo"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
42,
42
] | 10
| 2
|
[
[
0,
0,
0.3884339928627014
],
[
0.5,
0.5,
0.29414600133895874
],
[
0,
0,
0.20585399866104126
],
[
0.5,
0.5,
0.11156599968671799
],
[
0.5,
0.5,
0.8884339928627014
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[
0,
0,
0.7941460013389587
],
[
0.5,
0.5,
0.7058539986610413
],
[
0,
0,
0.6115660071372986
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.607395887374878,
"b": 2.607395887374878,
"c": 18.42786979675293,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Fe4Mo
|
hard_negative
| false
| null | 0
| 0.182449
| 0.180321
| true
|
[
"metallic"
] | null |
mp-1225717
|
[
"N",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.3218330144882202
],
[
0.5,
0.5,
0.17816700041294098
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8218330144882202
],
[
0,
0,
0.6781669855117798
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 2.843682050704956,
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"c": 11.011821746826172,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Cu3N
|
hard_negative
| false
| null | 0
| 0.389148
| 0.389148
| true
|
[
"metallic"
] | null |
mp-1226890
|
[
"H",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.7571090459823608
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[
0,
0.5,
0
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[
0.5,
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0.24289093911647797
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[
0,
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0.5
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[
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[
0,
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0.7428909540176392
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0.7633619904518127,
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[
0.23663802444934845,
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0.12135311216115952
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[
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0.7633619904518127,
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0.23663802444934845,
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[
0,
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0.75
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[
0.5,
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0
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[
0,
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0.25
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[
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[
0.7366380095481873,
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[
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[
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[
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[
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[
0.7366380095481873,
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[
0.5,
0,
0.25
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[
0,
0,
0.5
],
[
0.5,
0,
0.75
]
] |
{
"a": 5.512773513793945,
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"c": 10.93919849395752,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ce4H11
|
hard_negative
| false
| null | 0
| 0
| -0.666232
| true
|
[
"metallic"
] | null |
mp-1227047
|
[
"Ca",
"Yb"
] |
[
20,
20,
70,
70,
70,
70,
70,
70
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.25
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[
0.5,
0,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
]
] |
{
"a": 5.0898213386535645,
"b": 5.0898213386535645,
"c": 10.071854591369629,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CaYb3
|
hard_negative
| false
| null | 0
| 0.162812
| 0.162812
| true
|
[
"metallic"
] | null |
mp-1228665
|
[
"B",
"Pd"
] |
[
5,
5,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.11259199678897858
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[
0.5,
0.5,
0
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[
0.5,
0.5,
0.38740798830986023
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[
0,
0,
0.2956410050392151
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[
0.5,
0.5,
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[
0.5,
0.5,
0.6125919818878174
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[
0,
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0.5
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[
0,
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0.8874080181121826
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[
0.5,
0.5,
0.7956410050392151
],
[
0,
0,
0.7043589949607849
]
] |
{
"a": 3.128108024597168,
"b": 3.128108024597168,
"c": 17.657772064208984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BPd5
|
hard_negative
| false
| null | 0
| 0.132495
| -0.088211
| true
|
[
"metallic"
] | null |
mp-1228793
|
[
"As",
"Pd"
] |
[
33,
33,
46,
46,
46,
46,
46,
46,
46,
46
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.40927401185035706
],
[
0.5,
0.5,
0.30052700638771057
],
[
0,
0,
0.19947299361228943
],
[
0.5,
0.5,
0.09072600305080414
],
[
0.5,
0.5,
0.9092739820480347
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[
0,
0,
0.8005269765853882
],
[
0.5,
0.5,
0.6994730234146118
],
[
0,
0,
0.5907260179519653
]
] |
{
"a": 3.09771990776062,
"b": 3.09771990776062,
"c": 16.40329360961914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
AsPd4
|
hard_negative
| false
| null | 0
| 0.151984
| -0.15589
| true
|
[
"metallic"
] | null |
mp-1229101
|
[
"Ag",
"Te"
] |
[
47,
47,
47,
47,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.867644309997559,
"b": 4.867644309997559,
"c": 6.310805797576904,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ag2Te
|
hard_negative
| false
| null | 0
| 0.043468
| -0.051722
| true
|
[
"metallic"
] | null |
mp-1232239
|
[
"S",
"Pm"
] |
[
61,
61,
61,
61,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0.30488699674606323
],
[
0.5,
0.5,
0.19511300325393677
],
[
0.5,
0.5,
0.8048869967460632
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[
0,
0,
0.6951130032539368
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[
0,
0,
0.1705549955368042
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[
0.5,
0.5,
0.3294450044631958
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[
0.5,
0.5,
0.6705549955368042
],
[
0,
0,
0.8294450044631958
]
] |
{
"a": 3.9450318813323975,
"b": 3.9450318813323975,
"c": 21.258628845214844,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PmS
|
hard_negative
| false
| null | 0
| 0.237989
| -2.070037
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1232418
|
[
"Ca",
"Tb"
] |
[
20,
20,
65,
65,
65,
65,
65,
65
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.1193718910217285,
"b": 5.1193718910217285,
"c": 10.193528175354004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CaTb3
|
hard_negative
| false
| null | 0
| 0.12275
| 0.12275
| true
|
[
"metallic"
] | null |
mp-1257615
|
[
"Mg",
"Si"
] |
[
12,
12,
14,
14,
14,
14
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8002694845199585
],
[
0,
0,
0.6997305154800415
],
[
0,
0,
0.3002695143222809
],
[
0.5,
0.5,
0.1997305005788803
]
] |
{
"a": 3.356105089187622,
"b": 3.356105089187622,
"c": 9.186239242553711,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.310397
| 0.256098
| true
|
[
"metallic"
] | null |
mp-12605
|
[
"Si",
"Re"
] |
[
75,
75,
14,
14,
14,
14
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16865700483322144
],
[
0,
0,
0.33134299516677856
],
[
0,
0,
0.6686570048332214
],
[
0.5,
0.5,
0.8313429951667786
]
] |
{
"a": 3.195919990539551,
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"c": 7.865665912628174,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ReSi2
|
hard_negative
| false
| null | 0
| 0.198292
| -0.146776
| true
|
[
"metallic"
] | null |
mp-12664
|
[
"Be",
"Au"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
79,
79
] | 26
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
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[
0.75,
0.75,
0.75
],
[
0.6487579941749573,
0,
0
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[
0.5,
0.14875799417495728,
0.5
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[
0.5,
0.8512420058250427,
0.5
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[
0.3512420058250427,
0,
0
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[
0.2354380041360855,
0,
0.5
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[
0.5,
0.7354379892349243,
0
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[
0.5,
0.2645620107650757,
0
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[
0.7645620107650757,
0,
0.5
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[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.25
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[
0.25,
0.75,
0.75
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[
0.25,
0.25,
0.25
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[
0.14875799417495728,
0.5,
0.5
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[
0,
0.6487579941749573,
0
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[
0,
0.3512420058250427,
0
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[
0.8512420058250427,
0.5,
0.5
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[
0.7354379892349243,
0.5,
0
],
[
0,
0.2354380041360855,
0.5
],
[
0,
0.7645620107650757,
0.5
],
[
0.2645620107650757,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.32161808013916,
"b": 7.32161808013916,
"c": 4.285468101501465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be12Au
|
hard_negative
| false
| null | 0
| 0.114368
| 0.074975
| true
|
[
"metallic"
] | null |
mp-12665
|
[
"Be",
"Ag"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
47,
47
] | 26
| 2
|
[
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.8532149791717529,
0.5
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[
0.6467850208282471,
0,
0
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[
0.3532150089740753,
0,
0
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[
0.5,
0.14678500592708588,
0.5
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[
0.5,
0.2655009925365448,
0
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[
0.234498992562294,
0,
0.5
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[
0.7655010223388672,
0,
0.5
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[
0.5,
0.7344989776611328,
0
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[
0.25,
0.75,
0.75
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[
0.25,
0.25,
0.75
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[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.3532150089740753,
0
],
[
0.14678500592708588,
0.5,
0.5
],
[
0.8532149791717529,
0.5,
0.5
],
[
0,
0.6467850208282471,
0
],
[
0,
0.7655010223388672,
0.5
],
[
0.7344989776611328,
0.5,
0
],
[
0.2655009925365448,
0.5,
0
],
[
0,
0.234498992562294,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.362792015075684,
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"c": 4.263060092926025,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be12Ag
|
hard_negative
| false
| null | 0
| 0.110922
| 0.110922
| true
|
[
"metallic"
] | null |
mp-12666
|
[
"Be",
"Pd"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
46,
46
] | 26
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
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[
0.75,
0.75,
0.75
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[
0.6517630219459534,
0,
0
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[
0.5,
0.15176300704479218,
0.5
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[
0.5,
0.8482369780540466,
0.5
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[
0.348237007856369,
0,
0
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[
0.22552399337291718,
0,
0.5
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[
0.5,
0.7255240082740784,
0
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[
0.5,
0.27447599172592163,
0
],
[
0.7744759917259216,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
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[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.15176300704479218,
0.5,
0.5
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[
0,
0.6517630219459534,
0
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[
0,
0.348237007856369,
0
],
[
0.8482369780540466,
0.5,
0.5
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[
0.7255240082740784,
0.5,
0
],
[
0,
0.22552399337291718,
0.5
],
[
0,
0.7744759917259216,
0.5
],
[
0.27447599172592163,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.273153781890869,
"b": 7.273153781890869,
"c": 4.182208061218262,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be12Pd
|
hard_negative
| false
| null | 0
| 0.079452
| -0.066091
| true
|
[
"metallic"
] | null |
mp-12693
|
[
"Mg",
"Rh"
] |
[
12,
12,
12,
12,
45,
45
] | 6
| 2
|
[
[
0,
0,
0.6428176760673523
],
[
0.5,
0.5,
0.8571823239326477
],
[
0.5,
0.5,
0.1428176909685135
],
[
0,
0,
0.3571822941303253
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.171900987625122,
"b": 3.171900987625122,
"c": 10.108588218688965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg2Rh
|
hard_negative
| false
| null | 0
| 0
| -0.401838
| true
|
[
"metallic"
] | null |
mp-12742
|
[
"Mg",
"Pd"
] |
[
12,
12,
12,
12,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
[
0,
0,
0.12357103079557419
],
[
0.5,
0.5,
0.3764289617538452
],
[
0.5,
0.5,
0.6235710382461548
],
[
0,
0,
0.8764289617538452
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.37466925382614136
],
[
0.5,
0.5,
0.12533074617385864
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.8746692538261414
],
[
0,
0,
0.6253307461738586
]
] |
{
"a": 3.930605411529541,
"b": 3.930605411529541,
"c": 15.792435646057129,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MgPd3
|
hard_negative
| false
| null | 0
| 0
| -0.488618
| true
|
[
"metallic"
] | null |
mp-12761
|
[
"Be",
"Au"
] |
[
4,
4,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3582315444946289
],
[
0.5,
0.5,
0.1417684555053711
],
[
0.5,
0.5,
0.8582315444946289
],
[
0,
0,
0.6417684555053711
]
] |
{
"a": 2.918704032897949,
"b": 2.918704032897949,
"c": 10.09949016571045,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BeAu2
|
hard_negative
| false
| null | 0
| 0
| -0.135768
| true
|
[
"metallic"
] | null |
mp-12764
|
[
"C",
"Sm"
] |
[
62,
62,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.10152612626552582
],
[
0,
0,
0.3984738886356354
],
[
0,
0,
0.601526141166687
],
[
0.5,
0.5,
0.898473858833313
]
] |
{
"a": 3.773151397705078,
"b": 3.773151397705078,
"c": 6.360895156860352,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmC2
|
hard_negative
| false
| null | 0
| 0
| -0.326056
| true
|
[
"metallic"
] | null |
mp-12765
|
[
"C",
"Gd"
] |
[
64,
64,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.10323886573314667
],
[
0,
0,
0.3967611491680145
],
[
0,
0,
0.6032388806343079
],
[
0.5,
0.5,
0.8967611193656921
]
] |
{
"a": 3.7228174209594727,
"b": 3.7228174209594727,
"c": 6.264918327331543,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
GdC2
|
hard_negative
| false
| null | 0
| 0
| -0.304991
| true
|
[
"metallic"
] | null |
mp-12857
|
[
"N",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
7,
7,
7,
7
] | 10
| 2
|
[
[
0.5,
0.5,
0.16885100305080414
],
[
0,
0,
0.33114901185035706
],
[
0,
0,
0
],
[
0,
0,
0.6688510179519653
],
[
0.5,
0.5,
0.8311489820480347
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.34006500244140625
],
[
0,
0,
0.15993499755859375
],
[
0,
0,
0.8400650024414062
],
[
0.5,
0.5,
0.6599349975585938
]
] |
{
"a": 2.862600088119507,
"b": 2.862600088119507,
"c": 12.050707817077637,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mn3N2
|
hard_negative
| false
| null | 0
| 0.095552
| -0.296383
| true
|
[
"metallic"
] | null |
mp-1299
|
[
"Si",
"Pt"
] |
[
14,
14,
78,
78,
78,
78
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 3.942190408706665,
"b": 3.942190408706665,
"c": 5.976990699768066,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SiPt2
|
hard_negative
| false
| null | 0
| 0
| -0.779213
| true
|
[
"metallic"
] | null |
mp-13155
|
[
"Ag",
"Hf"
] |
[
72,
72,
72,
72,
47,
47
] | 6
| 2
|
[
[
0.5,
0.5,
0.835500955581665
],
[
0,
0,
0.664499044418335
],
[
0,
0,
0.33550092577934265
],
[
0.5,
0.5,
0.16449907422065735
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.203944206237793,
"b": 3.203944206237793,
"c": 11.882492065429688,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hf2Ag
|
hard_negative
| false
| null | 0
| 0
| -0.113599
| true
|
[
"metallic"
] | null |
mp-13164
|
[
"Ti",
"Pd"
] |
[
22,
22,
22,
22,
46,
46
] | 6
| 2
|
[
[
0,
0,
0.6643178462982178
],
[
0.5,
0.5,
0.8356821537017822
],
[
0.5,
0.5,
0.16431783139705658
],
[
0,
0,
0.3356821835041046
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1074321269989014,
"b": 3.1074321269989014,
"c": 9.914629936218262,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti2Pd
|
hard_negative
| false
| null | 0
| 0
| -0.453293
| true
|
[
"metallic"
] | null |
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