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-414
|
[
"Se",
"Lu"
] |
[
71,
71,
71,
71,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 5.594539165496826,
"b": 5.594539165496826,
"c": 5.594539165496826,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LuSe
|
hard_negative
| false
| null | 0
| 0.022327
| -1.812224
| true
|
[
"metallic"
] | null |
mp-428
|
[
"Mg",
"Pr"
] |
[
59,
59,
59,
59,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 7.415236949920654,
"b": 7.415236949920654,
"c": 7.415236949920654,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PrMg3
|
hard_negative
| false
| null | 0
| 0
| -0.099791
| true
|
[
"metallic"
] | null |
mp-451
|
[
"B",
"Zr"
] |
[
40,
40,
40,
40,
5,
5,
5,
5
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.912642002105713,
"b": 4.912642002105713,
"c": 4.912642002105713,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ZrB
|
hard_negative
| false
| null | 0
| 0.366769
| -0.433262
| true
|
[
"metallic"
] | null |
mp-463
|
[
"F",
"K"
] |
[
19,
19,
19,
19,
9,
9,
9,
9
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.308826923370361,
"b": 5.308826923370361,
"c": 5.308826923370361,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
KF
|
general_inorganic
| false
| null | 5.9494
| 0
| -2.924248
| false
|
[
"halide"
] | null |
mp-464
|
[
"Se",
"Ho"
] |
[
67,
67,
67,
67,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.707925319671631,
"b": 5.707925319671631,
"c": 5.707925319671631,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
HoSe
|
hard_negative
| false
| null | 0
| 0
| -1.961465
| true
|
[
"metallic"
] | null |
mp-475
|
[
"P",
"Sn"
] |
[
50,
50,
50,
50,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.558672904968262,
"b": 5.558672904968262,
"c": 5.558672904968262,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SnP
|
hard_negative
| false
| null | 0
| 0.040785
| 0.036222
| true
|
[
"metallic"
] | null |
mp-492
|
[
"N",
"Ti"
] |
[
22,
22,
22,
22,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 4.241246700286865,
"b": 4.241246700286865,
"c": 4.241246700286865,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TiN
|
hard_negative
| false
| null | 0
| 0
| -1.942667
| true
|
[
"metallic"
] | null |
mp-503
|
[
"S",
"Th"
] |
[
90,
90,
90,
90,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.722655773162842,
"b": 5.722655773162842,
"c": 5.722655773162842,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ThS
|
hard_negative
| false
| null | 0
| 0
| -2.027484
| true
|
[
"sulfide",
"metallic"
] | null |
mp-504731
|
[
"F",
"Eu"
] |
[
63,
63,
63,
63,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.800981521606445,
"b": 5.800981521606445,
"c": 5.800981521606445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
EuF2
|
hard_negative
| false
| null | 0
| 0
| -4.093513
| true
|
[
"halide",
"metallic"
] | null |
mp-505569
|
[
"H",
"Ce"
] |
[
58,
58,
58,
58,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] |
{
"a": 5.506556510925293,
"b": 5.506556510925293,
"c": 5.506556510925293,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CeH2
|
hard_negative
| false
| null | 0
| 0.017445
| -0.58822
| true
|
[
"metallic"
] | null |
mp-510374
|
[
"As",
"Gd"
] |
[
64,
64,
64,
64,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.888798236846924,
"b": 5.888798236846924,
"c": 5.888798236846924,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GdAs
|
hard_negative
| false
| null | 0
| 0
| -1.745142
| true
|
[
"metallic"
] | null |
mp-510401
|
[
"P",
"Gd"
] |
[
64,
64,
64,
64,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 5.739874839782715,
"b": 5.739874839782715,
"c": 5.739874839782715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GdP
|
hard_negative
| false
| null | 0
| 0
| -1.772993
| true
|
[
"metallic"
] | null |
mp-510402
|
[
"S",
"Gd"
] |
[
64,
64,
64,
64,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.5911970138549805,
"b": 5.5911970138549805,
"c": 5.5911970138549805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GdS
|
hard_negative
| false
| null | 0
| 0
| -2.233706
| true
|
[
"sulfide",
"metallic"
] | null |
mp-510403
|
[
"Sb",
"Gd"
] |
[
64,
64,
64,
64,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 6.271511077880859,
"b": 6.271511077880859,
"c": 6.271511077880859,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GdSb
|
hard_negative
| false
| null | 0
| 0
| -1.336322
| true
|
[
"metallic"
] | null |
mp-510404
|
[
"Se",
"Gd"
] |
[
64,
64,
64,
64,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.823121547698975,
"b": 5.823121547698975,
"c": 5.823121547698975,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GdSe
|
hard_negative
| false
| null | 0
| 0
| -2.009486
| true
|
[
"metallic"
] | null |
mp-516
|
[
"Sb",
"Lu"
] |
[
71,
71,
71,
71,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.078661918640137,
"b": 6.078661918640137,
"c": 6.078661918640137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LuSb
|
hard_negative
| false
| null | 0
| 0
| -1.233216
| true
|
[
"metallic"
] | null |
mp-519
|
[
"Sb",
"U"
] |
[
92,
92,
92,
92,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.19936990737915,
"b": 6.19936990737915,
"c": 6.19936990737915,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
USb
|
hard_negative
| false
| null | 0
| 0.071301
| -0.505017
| true
|
[
"metallic"
] | null |
mp-542583
|
[
"Te",
"Eu"
] |
[
63,
63,
63,
63,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.569648265838623,
"b": 6.569648265838623,
"c": 6.569648265838623,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
EuTe
|
hard_negative
| false
| null | 0
| 0
| -1.99258
| true
|
[
"metallic"
] | null |
mp-542758
|
[
"B",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
26,
26,
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26,
26,
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26,
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26,
26,
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26,
26,
26,
26,
26,
26,
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26,
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26,
26,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
26,
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26,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 116
| 2
|
[
[
0,
0,
0
],
[
0.25,
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],
[
0.75,
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0,
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"c": 10.496199607849121,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Mn23C6
|
hard_negative
| false
| null | 0
| 0
| -0.022843
| true
|
[
"metallic"
] | null |
mp-545619
|
[
"O",
"Hg"
] |
[
80,
80,
80,
80,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.933765888214111,
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"c": 4.933765888214111,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
HgO
|
hard_negative
| false
| null | 0
| 0.147903
| -0.487154
| true
|
[
"oxide",
"metallic"
] | null |
mp-549
|
[
"Sc",
"Sb"
] |
[
21,
21,
21,
21,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.891231536865234,
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"c": 5.891231536865234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ScSb
|
hard_negative
| false
| null | 0
| 0
| -1.10399
| true
|
[
"metallic"
] | null |
mp-550893
|
[
"O",
"Hf"
] |
[
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.032159328460693,
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"c": 5.032159328460693,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
HfO2
|
general_inorganic
| false
| null | 3.8043
| 0.08358
| -3.936232
| false
|
[
"oxide"
] | null |
mp-567362
|
[
"Te",
"Bi"
] |
[
83,
83,
83,
83,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.506631851196289,
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"c": 6.506631851196289,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BiTe
|
hard_negative
| false
| null | 0
| 0.104259
| -0.124409
| true
|
[
"metallic"
] | null |
mp-567465
|
[
"C",
"Tl"
] |
[
81,
81,
81,
81,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.032512187957764,
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"c": 5.032512187957764,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TlC
|
hard_negative
| false
| null | 0
| 2.108027
| 2.108027
| true
|
[
"metallic"
] | null |
mp-567580
|
[
"C",
"Pa"
] |
[
91,
91,
91,
91,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0,
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0.5
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.087501049041748,
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"c": 5.087501049041748,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PaC
|
hard_negative
| false
| null | 0
| 0
| -0.59163
| true
|
[
"metallic"
] | null |
mp-568059
|
[
"Lu",
"Bi"
] |
[
71,
71,
71,
71,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0.5
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.203934192657471,
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"c": 6.203934192657471,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LuBi
|
hard_negative
| false
| null | 0
| 0
| -0.920416
| true
|
[
"metallic"
] | null |
mp-568512
|
[
"Mg",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 116
| 2
|
[
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[
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[
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[
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[
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[
0,
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[
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],
[
0.25,
0.5,
0.75
],
[
0.25,
0.25,
0
]
] |
{
"a": 15.193902015686035,
"b": 15.193902015686035,
"c": 15.193902015686035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ba6Mg23
|
hard_negative
| false
| null | 0
| 0
| -0.050287
| true
|
[
"metallic"
] | null |
mp-568516
|
[
"K",
"Bi"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
83,
83,
83,
83
] | 16
| 2
|
[
[
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[
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[
0,
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[
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[
0,
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0
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[
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[
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[
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0
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[
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[
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[
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],
[
0,
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0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 8.624287605285645,
"b": 8.624287605285645,
"c": 8.624287605285645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
K3Bi
|
general_inorganic
| false
| null | 0.1286
| 0.01436
| -0.486864
| false
| null | null |
mp-568560
|
[
"Br",
"Tl"
] |
[
81,
81,
81,
81,
35,
35,
35,
35
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.684083461761475,
"b": 6.684083461761475,
"c": 6.684083461761475,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TlBr
|
general_inorganic
| false
| null | 2.2962
| 0.004668
| -1.146354
| false
|
[
"halide"
] | null |
mp-568662
|
[
"Cl",
"Ba"
] |
[
56,
56,
56,
56,
17,
17,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 7.3753557205200195,
"b": 7.3753557205200195,
"c": 7.3753557205200195,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BaCl2
|
general_inorganic
| false
| null | 5.4291
| 0
| -2.968239
| false
|
[
"halide"
] | null |
mp-568844
|
[
"Se",
"Bi"
] |
[
83,
83,
83,
83,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.160118103027344,
"b": 6.160118103027344,
"c": 6.160118103027344,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BiSe
|
hard_negative
| false
| null | 0
| 0.151179
| -0.210552
| true
|
[
"metallic"
] | null |
mp-569228
|
[
"N",
"W"
] |
[
74,
74,
74,
74,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.366518020629883,
"b": 4.366518020629883,
"c": 4.366518020629883,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
WN
|
hard_negative
| false
| null | 0
| 0.693672
| 0.229251
| true
|
[
"metallic"
] | null |
mp-569639
|
[
"Cl",
"Tl"
] |
[
81,
81,
81,
81,
17,
17,
17,
17
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.439101696014404,
"b": 6.439101696014404,
"c": 6.439101696014404,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TlCl
|
general_inorganic
| false
| null | 2.5369
| 0.006234
| -1.319585
| false
|
[
"halide"
] | null |
mp-570
|
[
"Te",
"Nd"
] |
[
60,
60,
60,
60,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.3645782470703125,
"b": 6.3645782470703125,
"c": 6.3645782470703125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NdTe
|
hard_negative
| false
| null | 0
| 0
| -1.66185
| true
|
[
"metallic"
] | null |
mp-570354
|
[
"Cu",
"Br"
] |
[
29,
29,
29,
29,
35,
35,
35,
35
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.36552619934082,
"b": 5.36552619934082,
"c": 5.36552619934082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CuBr
|
general_inorganic
| false
| null | 0.2019
| 0.180468
| -0.337145
| false
|
[
"halide"
] | null |
mp-570442
|
[
"Mg",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 116
| 2
|
[
[
0.5,
0,
0.3145642876625061
],
[
0.8145642876625061,
0,
0
],
[
0.5,
0.6854357123374939,
0
],
[
0.1854356974363327,
0,
0
],
[
0.5,
0.8145642876625061,
0.5
],
[
0.5,
0,
0.6854357123374939
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[
0.5,
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[
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[
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0.5
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[
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[
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[
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[
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[
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0.5
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[
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[
0,
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0
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[
0,
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[
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0,
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[
0,
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[
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[
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[
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[
0.1704380214214325,
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[
0.25,
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[
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[
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[
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[
0,
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[
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[
0.25,
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[
0.25,
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[
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[
0.8295620083808899,
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[
0,
0.75,
0.75
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[
0,
0,
0.5
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[
0.3295619785785675,
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[
0.1704380214214325,
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[
0.8295620083808899,
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0.6704379916191101
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[
0.8801689743995667,
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],
[
0.11983101069927216,
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[
0.75,
0,
0.75
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[
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[
0.8801689743995667,
0.6198310256004333,
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[
0.1704380214214325,
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[
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[
0.6704379916191101,
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[
0.75,
0.75,
0.5
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[
0.8801689743995667,
0.8801689743995667,
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],
[
0.8801689743995667,
0.8801689743995667,
0.6198310256004333
],
[
0.11983101069927216,
0.8801689743995667,
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],
[
0.5,
0.75,
0.75
],
[
0.3295619785785675,
0.6704379916191101,
0.8295620083808899
],
[
0.75,
0.75,
0
],
[
0.75,
0,
0.25
],
[
0.11983101069927216,
0.11983101069927216,
0.38016897439956665
],
[
0.8295620083808899,
0.3295619785785675,
0.3295619785785675
],
[
0,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.3295619785785675,
0.3295619785785675,
0.1704380214214325
],
[
0.1704380214214325,
0.3295619785785675,
0.3295619785785675
],
[
0.8295620083808899,
0.1704380214214325,
0.1704380214214325
],
[
0.8801689743995667,
0.11983101069927216,
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],
[
0.11983101069927216,
0.11983101069927216,
0.6198310256004333
],
[
0.75,
0.5,
0.25
],
[
0.11983101069927216,
0.38016897439956665,
0.11983101069927216
],
[
0.8801689743995667,
0.11983101069927216,
0.38016897439956665
],
[
0.1704380214214325,
0.1704380214214325,
0.1704380214214325
],
[
0.6704379916191101,
0.1704380214214325,
0.3295619785785675
],
[
0.6704379916191101,
0.3295619785785675,
0.1704380214214325
],
[
0.75,
0.25,
0
],
[
0.8801689743995667,
0.38016897439956665,
0.8801689743995667
],
[
0.8801689743995667,
0.38016897439956665,
0.11983101069927216
],
[
0.11983101069927216,
0.38016897439956665,
0.8801689743995667
],
[
0.5,
0.25,
0.25
],
[
0.3295619785785675,
0.1704380214214325,
0.3295619785785675
],
[
0.75,
0.25,
0.5
],
[
0.75,
0.5,
0.75
]
] |
{
"a": 14.27788257598877,
"b": 14.27788257598877,
"c": 14.27788257598877,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Th6Mg23
|
hard_negative
| false
| null | 0
| 0.028802
| 0.028802
| true
|
[
"metallic"
] | null |
mp-570632
|
[
"Sc",
"Bi"
] |
[
21,
21,
21,
21,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.024194717407227,
"b": 6.024194717407227,
"c": 6.024194717407227,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ScBi
|
hard_negative
| false
| null | 0
| 0
| -0.809994
| true
|
[
"metallic"
] | null |
mp-571059
|
[
"Y",
"Cd"
] |
[
39,
39,
39,
39,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 7.135629177093506,
"b": 7.135629177093506,
"c": 7.135629177093506,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
YCd3
|
hard_negative
| false
| null | 0
| 0.020065
| -0.23448
| true
|
[
"metallic"
] | null |
mp-571102
|
[
"I",
"Tl"
] |
[
81,
81,
81,
81,
53,
53,
53,
53
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 7.042062282562256,
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"c": 7.042062282562256,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TlI
|
general_inorganic
| false
| null | 2.2086
| 0
| -0.866145
| false
|
[
"halide"
] | null |
mp-571222
|
[
"Br",
"Cs"
] |
[
55,
55,
55,
55,
35,
35,
35,
35
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 7.322070121765137,
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"c": 7.322070121765137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CsBr
|
general_inorganic
| false
| null | 4.2575
| 0.005112
| -2.046602
| false
|
[
"halide"
] | null |
mp-571386
|
[
"Cl",
"Cu"
] |
[
29,
29,
29,
29,
17,
17,
17,
17
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.111795902252197,
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"c": 5.111795902252197,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CuCl
|
general_inorganic
| false
| null | 0.3261
| 0.17805
| -0.324469
| false
|
[
"halide"
] | null |
mp-573697
|
[
"Cl",
"Cs"
] |
[
55,
55,
55,
55,
17,
17,
17,
17
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 7.013101577758789,
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"c": 7.013101577758789,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CsCl
|
general_inorganic
| false
| null | 4.8482
| 0.007141
| -2.164456
| false
|
[
"halide"
] | null |
mp-574283
|
[
"Te",
"Gd"
] |
[
64,
64,
64,
64,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.225857257843018,
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"c": 6.225857257843018,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GdTe
|
hard_negative
| false
| null | 0
| 0.064618
| -1.537005
| true
|
[
"metallic"
] | null |
mp-579
|
[
"C",
"Cr"
] |
[
24,
24,
24,
24,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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"c": 4.108104228973389,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CrC
|
hard_negative
| false
| null | 0
| 0.254764
| 0.172609
| true
|
[
"metallic"
] | null |
mp-582924
|
[
"Fe",
"Zr"
] |
[
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 116
| 2
|
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[
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]
] |
{
"a": 11.739761352539062,
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}
| 225
|
Zr6Fe23
|
hard_negative
| false
| null | 0
| 0.007646
| -0.166571
| true
|
[
"metallic"
] | null |
mp-600
|
[
"As",
"Yb"
] |
[
70,
70,
70,
70,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
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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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],
[
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0
]
] |
{
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"alpha": 90,
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}
| 225
|
YbAs
|
hard_negative
| false
| null | 0
| 0
| -1.765161
| true
|
[
"metallic"
] | null |
mp-600023
|
[
"O",
"Si"
] |
[
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|
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[
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[
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[
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[
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[
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] |
{
"a": 13.580002784729004,
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"alpha": 90,
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}
| 225
|
SiO2
|
general_inorganic
| false
| null | 5.5462
| 0.022854
| -3.249978
| false
|
[
"oxide",
"silicate"
] | null |
mp-601
|
[
"P",
"Pr"
] |
[
59,
59,
59,
59,
15,
15,
15,
15
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.9629926681518555,
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"c": 5.9629926681518555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PrP
|
hard_negative
| false
| null | 0
| 0
| -1.742946
| true
|
[
"metallic"
] | null |
mp-614444
|
[
"Zn",
"Zr"
] |
[
40,
40,
40,
40,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.508299827575684,
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"c": 5.508299827575684,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ZrZn
|
hard_negative
| false
| null | 0
| 0.430348
| 0.104294
| true
|
[
"metallic"
] | null |
mp-614481
|
[
"Gd",
"Bi"
] |
[
64,
64,
64,
64,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
GdBi
|
hard_negative
| false
| null | 0
| 0
| -1.058405
| true
|
[
"metallic"
] | null |
mp-614603
|
[
"I",
"Cs"
] |
[
55,
55,
55,
55,
53,
53,
53,
53
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.810162544250488,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CsI
|
general_inorganic
| false
| null | 3.8556
| 0
| -1.729146
| false
|
[
"halide"
] | null |
mp-627
|
[
"Se",
"Np"
] |
[
93,
93,
93,
93,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 5.849026679992676,
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"c": 5.849026679992676,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NpSe
|
hard_negative
| false
| null | 0
| 0
| -1.299778
| true
|
[
"metallic"
] | null |
mp-631
|
[
"C",
"Ti"
] |
[
22,
22,
22,
22,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.331437587738037,
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"c": 4.331437587738037,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TiC
|
hard_negative
| false
| null | 0
| 0
| -0.965352
| true
|
[
"metallic"
] | null |
mp-634751
|
[
"H",
"Yb"
] |
[
70,
70,
70,
70,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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0.5,
0
],
[
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0.75
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[
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0.75
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[
0.25,
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0.25
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[
0.25,
0.25,
0.25
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[
0.75,
0.25,
0.25
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[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.025162696838379,
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"c": 5.025162696838379,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
YbH2
|
hard_negative
| false
| null | 0.0014
| 0
| -0.799732
| false
| null | null |
mp-634930
|
[
"H",
"Yb"
] |
[
70,
70,
70,
70,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0.25,
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0.75
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[
0.25,
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0.75
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[
0.5,
0,
0
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[
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0.25
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[
0.25,
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0.25
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[
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[
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[
0.75,
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0.25
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[
0,
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0.5
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[
0.75,
0.75,
0.75
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[
0.75,
0.25,
0.75
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[
0,
0.5,
0
]
] |
{
"a": 5.000894069671631,
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"alpha": 90,
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"gamma": 90
}
| 225
|
YbH3
|
hard_negative
| false
| null | 0
| 0
| -0.618097
| true
|
[
"metallic"
] | null |
mp-635413
|
[
"Cs",
"Bi"
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
83,
83,
83,
83
] | 16
| 2
|
[
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[
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0.75,
0.25
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[
0,
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[
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0
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[
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0.25
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[
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0.75
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[
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0
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[
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[
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0.25
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[
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[
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0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0.5,
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]
] |
{
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}
| 225
|
Cs3Bi
|
general_inorganic
| false
| null | 0.179
| 0
| -0.465849
| false
| null | null |
mp-639154
|
[
"B",
"Co"
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[
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27,
27,
27,
27,
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27,
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Sr11In7
|
hard_negative
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[
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mp-644481
|
[
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[
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ScO
|
hard_negative
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| true
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[
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mp-644500
|
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Zn7Mo
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hard_negative
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mp-645
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TbP
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hard_negative
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| -1.857639
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mp-648
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[
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Na2S
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mp-656
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LuS
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hard_negative
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mp-669648
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0
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[
0,
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0
],
[
0.5,
0.75,
0.75
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{
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"alpha": 90,
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"gamma": 90
}
| 225
|
Ho6Mn23
|
hard_negative
| false
| null | 0
| 0.086065
| 0.03201
| true
|
[
"metallic"
] | null |
mp-672232
|
[
"Al",
"Ni"
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 16
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
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[
0,
0.5,
0
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[
0.25,
0.25,
0.25
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0,
0
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0.75
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0.5
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0,
0.5
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[
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0.75,
0.25
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[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
]
] |
{
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"alpha": 90,
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}
| 225
|
AlNi3
|
hard_negative
| false
| null | 0
| 0.07205
| -0.35437
| true
|
[
"metallic"
] | null |
mp-672661
|
[
"Fe",
"Ga"
] |
[
31,
31,
31,
31,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
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0,
0.5
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[
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0.5,
0
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0.5,
0,
0
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[
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0.75
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[
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0.75
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[
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0.5
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[
0.25,
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0.25
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[
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0.25,
0.25
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[
0,
0,
0.5
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[
0.75,
0.25,
0.25
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[
0.75,
0.75,
0.25
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[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
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"alpha": 90,
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}
| 225
|
GaFe3
|
hard_negative
| false
| null | 0
| 0.035868
| -0.09945
| true
|
[
"metallic"
] | null |
mp-682
|
[
"F",
"Na"
] |
[
11,
11,
11,
11,
9,
9,
9,
9
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
NaF
|
general_inorganic
| false
| null | 6.204
| 0
| -2.960572
| false
|
[
"halide"
] | null |
mp-6927
|
[
"O",
"Np"
] |
[
93,
93,
93,
93,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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0
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0,
0
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[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
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"alpha": 90,
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}
| 225
|
NpO
|
hard_negative
| false
| null | 0
| 0.156588
| -2.544315
| true
|
[
"oxide",
"metallic"
] | null |
mp-6933
|
[
"N",
"Mn"
] |
[
25,
25,
25,
25,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
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0
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[
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0,
0
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[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
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}
| 225
|
MnN
|
hard_negative
| false
| null | 0
| 0.089714
| -0.236899
| true
|
[
"metallic"
] | null |
mp-708
|
[
"As",
"La"
] |
[
57,
57,
57,
57,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0.5,
0,
0
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[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
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}
| 225
|
LaAs
|
hard_negative
| false
| null | 0
| 0
| -1.847575
| true
|
[
"metallic"
] | null |
mp-710
|
[
"P",
"Sm"
] |
[
62,
62,
62,
62,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0.5
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[
0,
0.5,
0
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[
0.5,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
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0
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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}
| 225
|
SmP
|
hard_negative
| false
| null | 0
| 0
| -1.809135
| true
|
[
"metallic"
] | null |
mp-7171
|
[
"P",
"Tm"
] |
[
69,
69,
69,
69,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
0.5,
0,
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,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
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}
| 225
|
TmP
|
hard_negative
| false
| null | 0
| 0
| -1.8442
| true
|
[
"metallic"
] | null |
mp-723
|
[
"C",
"Cr"
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[
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
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| 2
|
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0.5,
0.5,
0.7777661085128784
],
[
0.5,
0,
0.7222338914871216
],
[
0.2777661085128784,
0.5,
0
],
[
0.7222338914871216,
0,
0.5
],
[
0.5,
0.7777661085128784,
0.5
],
[
0.5,
0.22223389148712158,
0.5
],
[
0.5,
0,
0.2777661085128784
],
[
0.5,
0.5,
0.22223389148712158
],
[
0.2777661085128784,
0,
0.5
],
[
0.7222338914871216,
0.5,
0
],
[
0.5,
0.2777661085128784,
0
]
] |
{
"a": 10.48669719696045,
"b": 10.48669719696045,
"c": 10.48669719696045,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cr23C6
|
hard_negative
| false
| null | 0
| 0
| -0.070768
| true
|
[
"metallic"
] | null |
mp-7381
|
[
"Mg",
"Tb"
] |
[
65,
65,
65,
65,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 7.28956937789917,
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"c": 7.28956937789917,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TbMg3
|
hard_negative
| false
| null | 0
| 0
| -0.056085
| true
|
[
"metallic"
] | null |
mp-7396
|
[
"Li",
"Tl"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
81,
81,
81,
81
] | 16
| 2
|
[
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
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[
0,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.61588191986084,
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"c": 6.61588191986084,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Li3Tl
|
hard_negative
| true
| 12
| 0
| 0
| -0.271427
| true
|
[
"li",
"metallic"
] | null |
mp-744
|
[
"P",
"Ho"
] |
[
67,
67,
67,
67,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.633709907531738,
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"c": 5.633709907531738,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
HoP
|
hard_negative
| false
| null | 0
| 0
| -1.851629
| true
|
[
"metallic"
] | null |
mp-749
|
[
"N",
"Sm"
] |
[
62,
62,
62,
62,
7,
7,
7,
7
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.060154438018799,
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"c": 5.060154438018799,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SmN
|
hard_negative
| false
| null | 0
| 0
| -1.767473
| true
|
[
"metallic"
] | null |
mp-752735
|
[
"O",
"Pd"
] |
[
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.025792121887207,
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"c": 5.025792121887207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PdO2
|
hard_negative
| false
| null | 0
| 0.230485
| -0.497042
| true
|
[
"oxide",
"metallic"
] | null |
mp-754125
|
[
"O",
"Nd"
] |
[
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.6768479347229,
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"c": 5.6768479347229,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NdO2
|
hard_negative
| false
| null | 0
| 0.10294
| -3.056718
| true
|
[
"oxide",
"metallic"
] | null |
mp-754545
|
[
"O",
"Nd"
] |
[
60,
60,
60,
60,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.051633834838867,
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"c": 5.051633834838867,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NdO
|
hard_negative
| false
| null | 0
| 0.077957
| -3.073333
| true
|
[
"oxide",
"metallic"
] | null |
mp-7592
|
[
"F",
"Ag"
] |
[
47,
47,
47,
47,
9,
9,
9,
9
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.921772480010986,
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"c": 4.921772480010986,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
AgF
|
hard_negative
| false
| null | 0
| 0
| -1.122616
| true
|
[
"halide",
"metallic"
] | null |
mp-7817
|
[
"B",
"Y"
] |
[
39,
39,
39,
39,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 52
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
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[
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0,
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[
0.16893580555915833,
0,
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[
0,
0.16893580555915833,
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[
0,
0.8310642242431641,
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[
0.16893580555915833,
0,
0.3310641944408417
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[
0.8310642242431641,
0,
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[
0.16893580555915833,
0.16893580555915833,
0.5
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0.5
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[
0,
0.16893580555915833,
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[
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0.5
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[
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0.5
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[
0,
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0.3310641944408417
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[
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0.5,
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[
0.16893580555915833,
0.5,
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[
0,
0.6689357757568359,
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[
0,
0.3310641944408417,
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[
0.16893580555915833,
0.5,
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[
0.8310642242431641,
0.5,
0.16893580555915833
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[
0.16893580555915833,
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0
],
[
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0
],
[
0,
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[
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0
],
[
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0
],
[
0,
0.3310641944408417,
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],
[
0.3310641944408417,
0,
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],
[
0.6689357757568359,
0,
0.16893580555915833
],
[
0.5,
0.16893580555915833,
0.16893580555915833
],
[
0.5,
0.8310642242431641,
0.16893580555915833
],
[
0.6689357757568359,
0,
0.8310642242431641
],
[
0.3310641944408417,
0,
0.16893580555915833
],
[
0.6689357757568359,
0.16893580555915833,
0
],
[
0.6689357757568359,
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0
],
[
0.5,
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[
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0.8310642242431641,
0
],
[
0.3310641944408417,
0.16893580555915833,
0
],
[
0.5,
0.8310642242431641,
0.8310642242431641
],
[
0.3310641944408417,
0.5,
0.3310641944408417
],
[
0.6689357757568359,
0.5,
0.6689357757568359
],
[
0.5,
0.6689357757568359,
0.6689357757568359
],
[
0.5,
0.3310641944408417,
0.6689357757568359
],
[
0.6689357757568359,
0.5,
0.3310641944408417
],
[
0.3310641944408417,
0.5,
0.6689357757568359
],
[
0.6689357757568359,
0.6689357757568359,
0.5
],
[
0.6689357757568359,
0.3310641944408417,
0.5
],
[
0.5,
0.6689357757568359,
0.3310641944408417
],
[
0.3310641944408417,
0.3310641944408417,
0.5
],
[
0.3310641944408417,
0.6689357757568359,
0.5
],
[
0.5,
0.3310641944408417,
0.3310641944408417
]
] |
{
"a": 7.4915008544921875,
"b": 7.4915008544921875,
"c": 7.4915008544921875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
YB12
|
hard_negative
| false
| null | 0
| 0
| -0.25946
| true
|
[
"metallic"
] | null |
mp-7830
|
[
"O",
"U"
] |
[
92,
92,
92,
92,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.863368034362793,
"b": 4.863368034362793,
"c": 4.863368034362793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
UO
|
hard_negative
| false
| null | 0
| 0.211428
| -2.608502
| true
|
[
"oxide",
"metallic"
] | null |
mp-8022
|
[
"O",
"Al"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.691420078277588,
"b": 5.691420078277588,
"c": 5.691420078277588,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Al2O
|
hard_negative
| false
| null | 0
| 1.762105
| -0.141535
| true
|
[
"oxide",
"metallic"
] | null |
mp-8023
|
[
"O",
"Al"
] |
[
13,
13,
13,
13,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.476530075073242,
"b": 4.476530075073242,
"c": 4.476530075073242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
AlO
|
hard_negative
| false
| null | 0
| 1.303344
| -1.552116
| true
|
[
"oxide",
"metallic"
] | null |
mp-8041
|
[
"S",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.777320861816406,
"b": 7.777320861816406,
"c": 7.777320861816406,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Rb2S
|
general_inorganic
| false
| null | 1.9632
| 0
| -1.160751
| false
|
[
"sulfide"
] | null |
mp-806
|
[
"O",
"Pu"
] |
[
94,
94,
94,
94,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.974760055541992,
"b": 4.974760055541992,
"c": 4.974760055541992,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PuO
|
hard_negative
| false
| null | 0
| 0.187604
| -2.566607
| true
|
[
"oxide",
"metallic"
] | null |
mp-807
|
[
"Te",
"Np"
] |
[
93,
93,
93,
93,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.278270721435547,
"b": 6.278270721435547,
"c": 6.278270721435547,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NpTe
|
hard_negative
| false
| null | 0
| 0.044479
| -0.790941
| true
|
[
"metallic"
] | null |
mp-814
|
[
"Se",
"Dy"
] |
[
66,
66,
66,
66,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.7395243644714355,
"b": 5.7395243644714355,
"c": 5.7395243644714355,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
DySe
|
hard_negative
| false
| null | 0
| 0
| -1.998426
| true
|
[
"metallic"
] | null |
mp-8289
|
[
"F",
"Sn"
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32
| 2
|
[
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.2281905561685562,
0
],
[
0.5,
0,
0.771809458732605
],
[
0.5,
0.771809458732605,
0
],
[
0.728190541267395,
0,
0
],
[
0.271809458732605,
0,
0
],
[
0.5,
0,
0.2281905561685562
],
[
0.5,
0.728190541267395,
0.5
],
[
0.5,
0.5,
0.271809458732605
],
[
0.5,
0.271809458732605,
0.5
],
[
0.728190541267395,
0.5,
0.5
],
[
0.271809458732605,
0.5,
0.5
],
[
0.5,
0.5,
0.728190541267395
],
[
0,
0.2281905561685562,
0.5
],
[
0,
0,
0.271809458732605
],
[
0,
0.771809458732605,
0.5
],
[
0.2281905561685562,
0,
0.5
],
[
0.771809458732605,
0,
0.5
],
[
0,
0,
0.728190541267395
],
[
0,
0.728190541267395,
0
],
[
0,
0.5,
0.771809458732605
],
[
0,
0.271809458732605,
0
],
[
0.2281905561685562,
0.5,
0
],
[
0.771809458732605,
0.5,
0
],
[
0,
0.5,
0.2281905561685562
]
] |
{
"a": 8.697952270507812,
"b": 8.697952270507812,
"c": 8.697952270507812,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SnF3
|
general_inorganic
| false
| null | 2.7195
| 0.014628
| -2.533786
| false
|
[
"halide"
] | null |
mp-834
|
[
"N",
"Th"
] |
[
90,
90,
90,
90,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.169685363769531,
"b": 5.169685363769531,
"c": 5.169685363769531,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ThN
|
hard_negative
| false
| null | 0
| 0
| -1.771323
| true
|
[
"metallic"
] | null |
mp-838
|
[
"Cu",
"Sn"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
50,
50,
50,
50
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.166049957275391,
"b": 6.166049957275391,
"c": 6.166049957275391,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cu3Sn
|
hard_negative
| false
| null | 0
| 0.073573
| 0.073573
| true
|
[
"metallic"
] | null |
mp-8426
|
[
"K",
"Se"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.671911239624023,
"b": 7.671911239624023,
"c": 7.671911239624023,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
K2Se
|
general_inorganic
| false
| null | 2.0925
| 0
| -1.239938
| false
| null | null |
mp-861605
|
[
"H",
"Ac"
] |
[
89,
89,
89,
89,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
]
] |
{
"a": 5.8113813400268555,
"b": 5.8113813400268555,
"c": 5.8113813400268555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
AcH3
|
general_inorganic
| false
| null | 0.6407
| 0
| -0.671802
| false
| null | null |
mp-862559
|
[
"Cd",
"La"
] |
[
57,
57,
57,
57,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
]
] |
{
"a": 7.374385833740234,
"b": 7.374385833740234,
"c": 7.374385833740234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LaCd3
|
hard_negative
| false
| null | 0
| 0
| -0.299206
| true
|
[
"metallic"
] | null |
mp-862681
|
[
"Mg",
"Er"
] |
[
68,
68,
68,
68,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 7.250951766967773,
"b": 7.250951766967773,
"c": 7.250951766967773,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ErMg3
|
hard_negative
| false
| null | 0
| 0
| -0.033069
| true
|
[
"metallic"
] | null |
mp-862736
|
[
"Ag",
"Sm"
] |
[
62,
62,
62,
62,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
]
] |
{
"a": 6.962578773498535,
"b": 6.962578773498535,
"c": 6.962578773498535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SmAg3
|
hard_negative
| false
| null | 0
| 0.062381
| -0.197804
| true
|
[
"metallic"
] | null |
mp-862755
|
[
"Cd",
"Pr"
] |
[
59,
59,
59,
59,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
]
] |
{
"a": 7.289287567138672,
"b": 7.289287567138672,
"c": 7.289287567138672,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PrCd3
|
hard_negative
| false
| null | 0
| 0.002343
| -0.346884
| true
|
[
"metallic"
] | null |
mp-862878
|
[
"Ag",
"Pm"
] |
[
61,
61,
61,
61,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 16
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.987727165222168,
"b": 6.987727165222168,
"c": 6.987727165222168,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PmAg3
|
hard_negative
| false
| null | 0
| 0.007834
| -0.196299
| true
|
[
"metallic"
] | null |
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