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mp-726074
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mp-726085
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SbO3
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hard_negative
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mp-727406
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[
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{
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| 227
|
TaCl3
|
hard_negative
| false
| null | 0
| 0.123495
| -1.637576
| true
|
[
"halide",
"metallic"
] | null |
mp-745
|
[
"Mg",
"Th"
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[
90,
90,
90,
90,
90,
90,
90,
90,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24
| 2
|
[
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0.5
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0,
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0.625
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0.625,
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0.375
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[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
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{
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"beta": 90,
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}
| 227
|
ThMg2
|
hard_negative
| false
| null | 0
| 0.027713
| 0.027713
| true
|
[
"metallic"
] | null |
mp-747
|
[
"Ba",
"Pt"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
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0,
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0.5
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0.25,
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[
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0
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[
0.875,
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[
0.875,
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{
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}
| 227
|
BaPt2
|
hard_negative
| false
| null | 0
| 0
| -0.726165
| true
|
[
"metallic"
] | null |
mp-754381
|
[
"N",
"Zr"
] |
[
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40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
7,
7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 56
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|
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{
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| 227
|
Zr3N4
|
general_inorganic
| false
| null | 0.5629
| 0.04256
| -1.809823
| false
| null | null |
mp-755988
|
[
"N",
"Hf"
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7,
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7,
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7,
7,
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7,
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7,
7
] | 56
| 2
|
[
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[
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] |
{
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}
| 227
|
Hf3N4
|
general_inorganic
| false
| null | 0.9216
| 0.018691
| -1.955256
| false
| null | null |
mp-756
|
[
"Al",
"Tb"
] |
[
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65,
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65,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
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[
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[
0.875,
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] |
{
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"alpha": 90,
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}
| 227
|
TbAl2
|
hard_negative
| false
| null | 0
| 0
| -0.590718
| true
|
[
"metallic"
] | null |
mp-803
|
[
"Al",
"Dy"
] |
[
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66,
66,
66,
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
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0.75
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[
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[
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0.75,
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[
0.625,
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0.125
],
[
0.125,
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0.875
]
] |
{
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"alpha": 90,
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}
| 227
|
DyAl2
|
hard_negative
| false
| null | 0
| 0
| -0.58687
| true
|
[
"metallic"
] | null |
mp-813
|
[
"Al",
"Sc"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
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0
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[
0.875,
0.625,
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],
[
0.875,
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0.125
]
] |
{
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"alpha": 90,
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}
| 227
|
ScAl2
|
hard_negative
| false
| null | 0
| 0
| -0.530798
| true
|
[
"metallic"
] | null |
mp-819
|
[
"Cr",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24
| 2
|
[
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[
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[
0,
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0
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0
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0.375
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[
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0.125
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[
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[
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0.875
],
[
0.875,
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0.375
],
[
0.375,
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]
] |
{
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"alpha": 90,
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}
| 227
|
HfCr2
|
hard_negative
| false
| null | 0
| 0.084681
| 0.084681
| true
|
[
"metallic"
] | null |
mp-833
|
[
"Ca",
"Pd"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24
| 2
|
[
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0.25
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[
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[
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[
0.625,
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[
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]
] |
{
"a": 7.67927885055542,
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"alpha": 90,
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}
| 227
|
CaPd2
|
hard_negative
| false
| null | 0
| 0
| -0.714624
| true
|
[
"metallic"
] | null |
mp-8352
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
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0.25
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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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[
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[
0.625,
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],
[
0.125,
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]
] |
{
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}
| 227
|
SiO2
|
general_inorganic
| false
| null | 5.3649
| 0.020551
| -3.25228
| false
|
[
"oxide",
"silicate"
] | null |
mp-840
|
[
"Rh",
"Sm"
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[
62,
62,
62,
62,
62,
62,
62,
62,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
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[
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[
0.25,
0.25,
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[
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[
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[
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]
] |
{
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}
| 227
|
SmRh2
|
hard_negative
| false
| null | 0
| 0
| -0.690796
| true
|
[
"metallic"
] | null |
mp-842
|
[
"Ca",
"Pt"
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[
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20,
20,
20,
20,
20,
20,
20,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
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0
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[
0.75,
0.25,
0.75
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[
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CaPt2
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mp-850
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ScNi2
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Sc2Ni
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mp-890
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NdIr2
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mp-9027
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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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[
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[
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[
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[
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[
0.6275790333747864,
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]
] |
{
"a": 9.808479309082031,
"b": 9.808479309082031,
"c": 9.808479309082031,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TiS2
|
hard_negative
| false
| null | 0
| 0.020231
| -1.587283
| true
|
[
"sulfide",
"metallic"
] | null |
mp-903
|
[
"Cr",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24
| 2
|
[
[
0.5,
0,
0
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[
0.25,
0.75,
0.25
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[
0.5,
0.5,
0.5
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[
0.25,
0.25,
0.75
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[
0,
0,
0.5
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[
0.75,
0.75,
0.75
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[
0,
0.5,
0
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[
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0.25
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[
0.125,
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0.125
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[
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[
0.375,
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0.875
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[
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0.125
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[
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0.375
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[
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[
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[
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[
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[
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0.125
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[
0.625,
0.375,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
]
] |
{
"a": 7.1098127365112305,
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"c": 7.1098127365112305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ZrCr2
|
hard_negative
| false
| null | 0
| 0.168987
| 0.168987
| true
|
[
"metallic"
] | null |
mp-912
|
[
"La",
"Pt"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
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[
0.75,
0.75,
0.75
],
[
0.125,
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0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.125,
0.875
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[
0.375,
0.375,
0.125
],
[
0.125,
0.625,
0.625
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[
0.125,
0.875,
0.875
],
[
0.875,
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0.375
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[
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0.625
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[
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0.625
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[
0.625,
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0.875
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[
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0.375
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[
0.875,
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0.625
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[
0.625,
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0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.875,
0.125
]
] |
{
"a": 7.824012279510498,
"b": 7.824012279510498,
"c": 7.824012279510498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LaPt2
|
hard_negative
| false
| null | 0
| 0.015556
| -1.179321
| true
|
[
"metallic"
] | null |
mp-916
|
[
"Dy",
"Pt"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
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[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
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0.5
],
[
0.25,
0.25,
0.75
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[
0,
0.5,
0
],
[
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0.375
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[
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0.625
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[
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0.375
],
[
0.125,
0.625,
0.625
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[
0.875,
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0.875
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[
0.375,
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0.125
],
[
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0.875
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[
0.125,
0.125,
0.125
],
[
0.375,
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0.875
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[
0.875,
0.875,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.625,
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0.125
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[
0.375,
0.125,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.125,
0.625
]
] |
{
"a": 7.634177207946777,
"b": 7.634177207946777,
"c": 7.634177207946777,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
DyPt2
|
hard_negative
| false
| null | 0
| 0.038332
| -1.21613
| true
|
[
"metallic"
] | null |
mp-921
|
[
"Y",
"Rh"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.625,
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0.375
],
[
0.125,
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0.625
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.375,
0.875
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[
0.125,
0.125,
0.125
],
[
0.375,
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0.125
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[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
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[
0.875,
0.875,
0.125
],
[
0.375,
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0.875
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[
0.125,
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0.375
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.125,
0.375
]
] |
{
"a": 7.506982803344727,
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"c": 7.506982803344727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
YRh2
|
hard_negative
| false
| null | 0
| 0
| -0.717418
| true
|
[
"metallic"
] | null |
mp-928
|
[
"Ho",
"Ir"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
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[
0.5,
0.5,
0.5
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[
0.875,
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[
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[
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[
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0.625
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[
0.875,
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[
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[
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[
0.625,
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0.125
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[
0.375,
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[
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0.125
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[
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[
0.125,
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[
0.375,
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[
0.875,
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0.625
],
[
0.625,
0.375,
0.875
],
[
0.125,
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0.625
]
] |
{
"a": 7.521086692810059,
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"c": 7.521086692810059,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
HoIr2
|
hard_negative
| false
| null | 0
| 0
| -0.830711
| true
|
[
"metallic"
] | null |
mp-929
|
[
"Co",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.25,
0.75,
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[
0,
0,
0.5
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[
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[
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[
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[
0.5,
0,
0
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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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[
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[
0.875,
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[
0.875,
0.875,
0.125
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[
0.625,
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0.625
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[
0.625,
0.875,
0.375
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[
0.375,
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0.375
],
[
0.375,
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0.125
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[
0.625,
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[
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0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.875,
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]
] |
{
"a": 6.940972328186035,
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"c": 6.940972328186035,
"alpha": 90,
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"gamma": 90
}
| 227
|
ZrCo2
|
hard_negative
| false
| null | 0
| 0.035919
| -0.22126
| true
|
[
"metallic"
] | null |
mp-943
|
[
"S",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 56
| 2
|
[
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0.875,
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0.125
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[
0.875,
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[
0.625,
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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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[
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[
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[
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[
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[
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| 227
|
Co3S4
|
hard_negative
| false
| null | 0
| 0
| -0.512189
| true
|
[
"sulfide",
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mp-946
|
[
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| 227
|
PrIr2
|
hard_negative
| false
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| 0
| -0.758889
| true
|
[
"metallic"
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mp-951
|
[
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|
CeRh2
|
hard_negative
| false
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| 0
| -0.762573
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|
[
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mp-969
|
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| 227
|
YbAl2
|
hard_negative
| false
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| 0
| -0.567837
| true
|
[
"metallic"
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mp-978269
|
[
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| 227
|
MgZn2
|
hard_negative
| false
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| 0.007596
| -0.123035
| true
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[
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mp-995
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EuIr2
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hard_negative
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mp-1016078
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{
"a": 19.720266342163086,
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}
| 229
|
CrN2
|
general_inorganic
| false
| null | 0.415
| 0.542762
| 0.043304
| false
| null | null |
mp-1025168
|
[
"F",
"Ru"
] |
[
44,
44,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
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| 2
|
[
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0
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[
0.5,
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{
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}
| 229
|
RuF6
|
hard_negative
| false
| null | 0
| 0.036564
| -1.642984
| true
|
[
"halide",
"metallic"
] | null |
mp-1025250
|
[
"F",
"Rh"
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[
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 14
| 2
|
[
[
0,
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0
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[
0.5,
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[
0.5,
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{
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}
| 229
|
RhF6
|
general_inorganic
| false
| null | 0.8667
| 0.024496
| -1.35425
| false
|
[
"halide"
] | null |
mp-1025373
|
[
"F",
"Tc"
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[
43,
43,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
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| 2
|
[
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0
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[
0.5,
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0.7914794087409973
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[
0.5,
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{
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}
| 229
|
TcF6
|
hard_negative
| false
| null | 0
| 0.028922
| -2.090005
| true
|
[
"halide",
"metallic"
] | null |
mp-1025374
|
[
"F",
"Re"
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[
75,
75,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 14
| 2
|
[
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0
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[
0.5,
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{
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}
| 229
|
ReF6
|
hard_negative
| false
| null | 0
| 0
| -2.176494
| true
|
[
"halide",
"metallic"
] | null |
mp-1063581
|
[
"H",
"S"
] |
[
1,
1,
1,
1,
1,
1,
16,
16
] | 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
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0.5,
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[
0,
0.5,
0.5
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[
0,
0,
0
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[
0.5,
0.5,
0.5
]
] |
{
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"alpha": 90,
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}
| 229
|
H3S
|
hard_negative
| false
| null | 0
| 0.822397
| 0.694331
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1069288
|
[
"Mn",
"Ga"
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[
25,
25,
31,
31,
31,
31,
31,
31,
31,
31
] | 10
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0.75,
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0.25,
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[
0.25,
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[
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0.25
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[
0.75,
0.25,
0.25
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[
0.25,
0.25,
0.25
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] |
{
"a": 5.543728828430176,
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"alpha": 90,
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}
| 229
|
MnGa4
|
hard_negative
| false
| null | 0
| 0
| -0.1404
| true
|
[
"metallic"
] | null |
mp-1070544
|
[
"Cr",
"Ga"
] |
[
24,
24,
31,
31,
31,
31,
31,
31,
31,
31
] | 10
| 2
|
[
[
0,
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0
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[
0.5,
0.5,
0.5
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[
0.75,
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[
0.75,
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[
0.25,
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] |
{
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"alpha": 90,
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}
| 229
|
CrGa4
|
hard_negative
| false
| null | 0
| 0
| -0.104998
| true
|
[
"metallic"
] | null |
mp-1080603
|
[
"Fe",
"Co"
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[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27
] | 16
| 2
|
[
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0,
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0.25,
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[
0,
0,
0
],
[
0.5,
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] |
{
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}
| 229
|
Fe7Co
|
hard_negative
| false
| null | 0
| 0.000538
| -0.020268
| true
|
[
"metallic"
] | null |
mp-1084832
|
[
"Fe",
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[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27
] | 16
| 2
|
[
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0,
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{
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| 229
|
Fe5Co3
|
hard_negative
| false
| null | 0
| 0.051083
| -0.001901
| true
|
[
"metallic"
] | null |
mp-1094137
|
[
"Cl",
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[
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 62
| 2
|
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0.7373499870300293,
0
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[
0.5,
0.5,
0.2373500019311905
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[
0.75,
0.25,
0.75
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[
0.7626500129699707,
0.5,
0.5
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[
0.5,
0.5,
0.7626500129699707
],
[
0.5,
0.7626500129699707,
0.5
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[
0.75,
0.5,
0
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[
0.75,
0.75,
0.75
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[
0.5,
0.75,
0
],
[
0.5,
0,
0.75
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[
0.75,
0.75,
0.25
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[
0.2373500019311905,
0.5,
0.5
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[
0,
0.5,
0.75
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[
0,
0.75,
0.5
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[
0.75,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.2373500019311905,
0.5
]
] |
{
"a": 9.89650821685791,
"b": 9.89650821685791,
"c": 9.89650821685791,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 229
|
Ni15Cl16
|
hard_negative
| false
| null | 0
| 0.477097
| -0.284322
| true
|
[
"halide",
"metallic"
] | null |
mp-1106289
|
[
"Ga",
"Pd"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 40
| 2
|
[
[
0.5,
0,
0.75
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[
0.5,
0.75,
0
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[
0.75,
0,
0.5
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[
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0.75,
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[
0,
0.5,
0.75
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[
0.75,
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0
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0.6636962890625,
0.3363036811351776
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0.3363036811351776,
0.6636962890625
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0.3363036811351776,
0.6636962890625,
0.6636962890625
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[
0.8363037109375,
0.8363037109375,
0.8363037109375
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0.8363037109375
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[
0.6636962890625,
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[
0,
0.5,
0.25
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[
0,
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0.25,
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0
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[
0.5,
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0
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0.5,
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[
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0,
0.5
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[
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0.8363037109375
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[
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0.8363037109375,
0.1636963039636612
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[
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[
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0.3363036811351776,
0.6636962890625
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[
0.3363036811351776,
0.6636962890625,
0.3363036811351776
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[
0.6636962890625,
0.3363036811351776,
0.3363036811351776
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[
0.1636963039636612,
0.1636963039636612,
0.1636963039636612
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[
0,
0,
0.6562080383300781
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[
0,
0.3437919318675995,
0
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[
0.3437919318675995,
0,
0
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[
0,
0,
0.3437919318675995
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[
0,
0.6562080383300781,
0
],
[
0.6562080383300781,
0,
0
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[
0.5,
0.5,
0.15620805323123932
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[
0.5,
0.8437919616699219,
0.5
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[
0.8437919616699219,
0.5,
0.5
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[
0.5,
0.5,
0.8437919616699219
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[
0.5,
0.15620805323123932,
0.5
],
[
0.15620805323123932,
0.5,
0.5
]
] |
{
"a": 8.78857421875,
"b": 8.78857421875,
"c": 8.78857421875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 229
|
Ga7Pd3
|
hard_negative
| false
| null | 0
| 0
| -0.410706
| true
|
[
"metallic"
] | null |
mp-1147730
|
[
"H",
"Pt"
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78,
78,
78,
78,
78
] | 30
| 2
|
[
[
0,
0,
0.7495189905166626
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[
0,
0.2504810094833374,
0
],
[
0.2504810094833374,
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0
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0,
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0.2504810094833374
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0.7495189905166626,
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0.7504810094833374,
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0.5
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0.5,
0.5,
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[
0.5,
0.2495190054178238,
0.5
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0.2495190054178238,
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[
0.5,
0,
0.75
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[
0.5,
0.75,
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0.75,
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[
0,
0.75,
0.5
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[
0,
0.5,
0.75
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[
0.75,
0.5,
0
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[
0.5,
0,
0
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[
0,
0,
0.5
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[
0,
0.5,
0
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[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 6.706302165985107,
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"c": 6.706302165985107,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 229
|
H4Pt
|
hard_negative
| false
| null | 0
| 0.340341
| 0.340341
| true
|
[
"metallic"
] | null |
mp-1188512
|
[
"Ga",
"Pt"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 40
| 2
|
[
[
0.5,
0,
0.75
],
[
0.5,
0.75,
0
],
[
0.75,
0,
0.5
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[
0,
0.75,
0.5
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[
0,
0.5,
0.75
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[
0.75,
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0
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[
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[
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0.6641966700553894
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[
0.3358033001422882,
0.6641966700553894,
0.6641966700553894
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[
0.8358033299446106,
0.8358033299446106,
0.8358033299446106
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0.8358033299446106
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[
0.6641966700553894,
0.6641966700553894,
0.6641966700553894
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[
0,
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0.25
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[
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[
0.25,
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0
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[
0.5,
0.25,
0
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[
0.5,
0,
0.25
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[
0.25,
0,
0.5
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[
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0.8358033299446106
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[
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[
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[
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[
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[
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0.3358033001422882,
0.3358033001422882
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[
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[
0,
0,
0.6589094996452332
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[
0,
0.34109053015708923,
0
],
[
0.34109053015708923,
0,
0
],
[
0,
0,
0.34109053015708923
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[
0,
0.6589094996452332,
0
],
[
0.6589094996452332,
0,
0
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[
0.5,
0.5,
0.15890946984291077
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[
0.5,
0.8410905003547668,
0.5
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[
0.8410905003547668,
0.5,
0.5
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[
0.5,
0.5,
0.8410905003547668
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[
0.5,
0.15890946984291077,
0.5
],
[
0.15890946984291077,
0.5,
0.5
]
] |
{
"a": 8.798444747924805,
"b": 8.798444747924805,
"c": 8.798444747924805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 229
|
Ga7Pt3
|
hard_negative
| false
| null | 0
| 0
| -0.538096
| true
|
[
"metallic"
] | null |
mp-1190933
|
[
"Li",
"Hf"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72
] | 44
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
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[
0.25,
0.25,
0.25
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[
0.19265100359916687,
0.19265100359916687,
0
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[
0.6926509737968445,
0.5,
0.30734899640083313
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[
0.5,
0.6926509737968445,
0.30734899640083313
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[
0.6926509737968445,
0.30734899640083313,
0.5
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[
0.19265100359916687,
0,
0.19265100359916687
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[
0.5,
0.30734899640083313,
0.6926509737968445
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0.30734899640083313,
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0.19265100359916687
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[
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0.5
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[
0.30734899640083313,
0.5,
0.30734899640083313
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[
0.5,
0.30734899640083313,
0.30734899640083313
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[
0.75,
0.75,
0.25
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[
0.75,
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0.75
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[
0.25,
0.75,
0.75
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[
0.75,
0.75,
0.75
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[
0.6926509737968445,
0.6926509737968445,
0.5
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[
0.19265100359916687,
0,
0.8073490262031555
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[
0,
0.19265100359916687,
0.8073490262031555
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[
0.19265100359916687,
0.8073490262031555,
0
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[
0.6926509737968445,
0.5,
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[
0,
0.8073490262031555,
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[
0.8073490262031555,
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0
],
[
0.8073490262031555,
0,
0.19265100359916687
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[
0.5,
0.6926509737968445,
0.6926509737968445
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[
0.8073490262031555,
0.8073490262031555,
0
],
[
0.8073490262031555,
0,
0.8073490262031555
],
[
0,
0.8073490262031555,
0.8073490262031555
],
[
0,
0,
0.6141300201416016
],
[
0,
0.3858700096607208,
0
],
[
0.3858700096607208,
0,
0
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[
0,
0,
0.3858700096607208
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[
0,
0.6141300201416016,
0
],
[
0.6141300201416016,
0,
0
],
[
0.5,
0.5,
0.11412999778985977
],
[
0.5,
0.8858699798583984,
0.5
],
[
0.8858699798583984,
0.5,
0.5
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[
0.5,
0.5,
0.8858699798583984
],
[
0.5,
0.11412999778985977,
0.5
],
[
0.11412999778985977,
0.5,
0.5
]
] |
{
"a": 10.602685928344727,
"b": 10.602685928344727,
"c": 10.602685928344727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 229
|
Li8Hf3
|
hard_negative
| true
| 32
| 0
| 1.049582
| 1.049582
| true
|
[
"li",
"metallic"
] | null |
mp-1191061
|
[
"Br",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 42
| 2
|
[
[
0,
0,
0.7643479704856873
],
[
0,
0.23565199971199036,
0
],
[
0.23565199971199036,
0,
0
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[
0,
0,
0.23565199971199036
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[
0,
0.7643479704856873,
0
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[
0.7643479704856873,
0,
0
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[
0.5,
0.5,
0.26434800028800964
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[
0.5,
0.7356520295143127,
0.5
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[
0.7356520295143127,
0.5,
0.5
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[
0.5,
0.5,
0.7356520295143127
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[
0.5,
0.26434800028800964,
0.5
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[
0.26434800028800964,
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0.5
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[
0.753046989440918,
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0.24695299565792084
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[
0.5,
0.753046989440918,
0.24695299565792084
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[
0.25304698944091797,
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0
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[
0.25304698944091797,
0,
0.25304698944091797
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[
0.5,
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0.753046989440918
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0.24695299565792084,
0.5
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[
0.24695299565792084,
0.5,
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[
0,
0.25304698944091797,
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[
0.24695299565792084,
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0.5
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[
0.24695299565792084,
0.5,
0.24695299565792084
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[
0.5,
0.24695299565792084,
0.24695299565792084
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[
0.24695299565792084,
0.24695299565792084,
0.5
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[
0,
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0.5
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[
0,
0.5,
0
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[
0.5,
0,
0
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[
0.25304698944091797,
0,
0.746953010559082
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[
0,
0.25304698944091797,
0.746953010559082
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[
0.753046989440918,
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0.5
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[
0.753046989440918,
0.5,
0.753046989440918
],
[
0,
0.746953010559082,
0.25304698944091797
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[
0.25304698944091797,
0.746953010559082,
0
],
[
0.746953010559082,
0,
0.25304698944091797
],
[
0.5,
0.753046989440918,
0.753046989440918
],
[
0.746953010559082,
0.25304698944091797,
0
],
[
0.746953010559082,
0,
0.746953010559082
],
[
0,
0.746953010559082,
0.746953010559082
],
[
0.746953010559082,
0.746953010559082,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 11.54272174835205,
"b": 11.54272174835205,
"c": 11.54272174835205,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 229
|
Th2Br5
|
hard_negative
| false
| null | 0
| 0.071763
| -1.866814
| true
|
[
"halide",
"metallic"
] | null |
mp-1208559
|
[
"H",
"Ta"
] |
[
73,
73,
1,
1,
1,
1,
1,
1,
1,
1
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
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{
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| 229
|
TaH4
|
hard_negative
| false
| null | 0
| 0.333142
| 0.273252
| true
|
[
"metallic"
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mp-1209856
|
[
"H",
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[
41,
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|
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| 229
|
NbH4
|
hard_negative
| false
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|
[
"metallic"
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mp-1210663
|
[
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| 229
|
Mg7Ir3
|
hard_negative
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|
[
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mp-1212307
|
[
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| 229
|
In7Ni3
|
hard_negative
| false
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| 0
| -0.167046
| true
|
[
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mp-12766
|
[
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| 229
|
Mg13Al14
|
hard_negative
| false
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| 0.078594
| true
|
[
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mp-1521
|
[
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| 229
|
Sb7Mo3
|
hard_negative
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| true
|
[
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mp-16852
|
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| 229
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Ga7Ni3
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mp-22040
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mp-22075
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| 229
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In7Pt3
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hard_negative
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mp-22344
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| 229
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Sn7Ru3
|
hard_negative
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mp-2473
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| 229
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Re3As7
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mp-2729
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| 229
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Sn7Os3
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mp-28246
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| 229
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AgTe3
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mp-29665
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| 229
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Sb3Au
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Nb2F5
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| 229
|
SiO2
|
general_inorganic
| false
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| 0.140535
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| false
|
[
"oxide",
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mp-558836
|
[
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[
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| 229
|
MoF6
|
general_inorganic
| false
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[
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mp-568655
|
[
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{
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| 229
|
In7Pd3
|
hard_negative
| false
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| 0
| -0.444379
| true
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[
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mp-570334
|
[
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[
14,
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| 229
|
SiW3
|
hard_negative
| false
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| 1.468778
| 1.356319
| true
|
[
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mp-570835
|
[
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[
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28,
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80,
80,
80,
80,
80
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|
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{
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| 229
|
NiHg4
|
hard_negative
| false
| null | 0
| 0.017053
| 0.017053
| true
|
[
"metallic"
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mp-571211
|
[
"Si",
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[
23,
23,
23,
23,
23,
23,
14,
14
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| 2
|
[
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| 229
|
V3Si
|
hard_negative
| false
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| 1.118048
| 0.620735
| true
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[
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mp-600005
|
[
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{
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| 229
|
SiO2
|
general_inorganic
| false
| null | 5.4397
| 0.021162
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| false
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[
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mp-600033
|
[
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{
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"alpha": 90,
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}
| 229
|
SiO2
|
general_inorganic
| false
| null | 5.6213
| 0.014102
| -3.258729
| false
|
[
"oxide",
"silicate"
] | null |
mp-601193
|
[
"O",
"Pt"
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[
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
| 2
|
[
[
0,
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0
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{
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"alpha": 90,
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"gamma": 90
}
| 229
|
Pt3O4
|
hard_negative
| false
| null | 0
| 1.066958
| 0.240175
| true
|
[
"oxide",
"metallic"
] | null |
mp-621624
|
[
"Sb",
"Tl"
] |
[
81,
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81,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 54
| 2
|
[
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[
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{
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}
| 229
|
Tl7Sb2
|
hard_negative
| false
| null | 0
| 0
| -0.022726
| true
|
[
"metallic"
] | null |
mp-646824
|
[
"Ca",
"Ag"
] |
[
20,
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20,
20,
20,
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20,
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47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 44
| 2
|
[
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{
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}
| 229
|
Ca3Ag8
|
hard_negative
| false
| null | 0
| 0.03676
| -0.211443
| true
|
[
"metallic"
] | null |
mp-705519
|
[
"O",
"Ni"
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[
28,
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28,
28,
28,
28,
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8,
8,
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8,
8,
8,
8,
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] | 62
| 2
|
[
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[
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{
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"alpha": 90,
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}
| 229
|
Ni15O16
|
hard_negative
| false
| null | 0
| 0.038222
| -1.141174
| true
|
[
"oxide",
"metallic"
] | null |
mp-8560
|
[
"F",
"S"
] |
[
16,
16,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 14
| 2
|
[
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[
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[
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[
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] |
{
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}
| 229
|
SF6
|
general_inorganic
| false
| null | 5.8139
| 0.008921
| -1.844462
| false
|
[
"sulfide",
"halide"
] | null |
mp-936
|
[
"Pt",
"Hg"
] |
[
80,
80,
80,
80,
80,
80,
80,
80,
78,
78
] | 10
| 2
|
[
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| 229
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Hg4Pt
|
hard_negative
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mp-1074532
|
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| 23
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mp-1080369
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| 230
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CeSe2
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mp-1196624
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[
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mp-16515
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{
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| 230
|
SiO2
|
general_inorganic
| false
| null | 5.6883
| 0.022317
| -3.250515
| false
|
[
"oxide",
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] | null |
mp-1014910
|
[
"N",
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[
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| 24
|
CrN2
|
general_inorganic
| false
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| 0.519022
| 0.019564
| false
| null | null |
mp-1098703
|
[
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| 24
|
CeSe2
|
general_inorganic
| false
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| 0.535144
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| false
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mp-1356129
|
[
"O",
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{
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| 24
|
Fe2O3
|
general_inorganic
| false
| null | 1.3134
| 0.084659
| -1.622432
| false
|
[
"oxide"
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mp-557244
|
[
"O",
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{
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| 24
|
SiO2
|
general_inorganic
| false
| null | 5.1733
| 0.182537
| -3.090294
| false
|
[
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mp-639506
|
[
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| 2
|
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[
0.0637955367565155,
0.9122633337974548,
0.029254529625177383
],
[
0.0637955367565155,
0.08773668855428696,
0.4707454741001129
],
[
0.9362044334411621,
0.41226330399513245,
0.4707454741001129
],
[
0.9362044334411621,
0.5877366662025452,
0.029254529625177383
],
[
0.9364132285118103,
0.9131747484207153,
0.32957586646080017
],
[
0.9364132285118103,
0.08682522922754288,
0.17042411863803864
],
[
0.06358678638935089,
0.4131747782230377,
0.17042411863803864
],
[
0.06358678638935089,
0.5868252515792847,
0.32957586646080017
],
[
0.13565829396247864,
0.6312488913536072,
0.5681029558181763
],
[
0.13565829396247864,
0.3687511086463928,
0.9318970441818237
],
[
0.864341676235199,
0.13124890625476837,
0.9318970441818237
],
[
0.864341676235199,
0.8687511086463928,
0.5681029558181763
],
[
0.5637955665588379,
0.41226330399513245,
0.5292545557022095
],
[
0.5637955665588379,
0.5877366662025452,
0.9707454442977905
],
[
0.4362044632434845,
0.9122633337974548,
0.9707454442977905
],
[
0.4362044632434845,
0.08773668855428696,
0.5292545557022095
],
[
0.4364131987094879,
0.4131747782230377,
0.8295758962631226
],
[
0.4364131987094879,
0.5868252515792847,
0.6704241037368774
],
[
0.5635867714881897,
0.9131747484207153,
0.6704241037368774
],
[
0.5635867714881897,
0.08682522922754288,
0.8295758962631226
],
[
0.75,
0.2001333236694336,
0
],
[
0.25,
0.2998666763305664,
0
],
[
0.5499828457832336,
0.9834684729576111,
0.03728898987174034
],
[
0.5499828457832336,
0.016531510278582573,
0.46271100640296936
],
[
0.45001718401908875,
0.48346850275993347,
0.46271100640296936
],
[
0.45001718401908875,
0.5165315270423889,
0.03728898987174034
],
[
0.747587263584137,
0.0899222269654274,
0.1413162648677826
],
[
0.747587263584137,
0.9100777506828308,
0.3586837351322174
],
[
0.25241270661354065,
0.5899222493171692,
0.3586837351322174
],
[
0.25241270661354065,
0.4100777804851532,
0.1413162648677826
],
[
0.5,
0.25,
0.0930258184671402
],
[
0.5,
0.75,
0.4069741666316986
],
[
0.05253234878182411,
0.00967475026845932,
0.1066756621003151
],
[
0.05253234878182411,
0.9903252720832825,
0.3933243453502655
],
[
0.9474676251411438,
0.5096747279167175,
0.3933243453502655
],
[
0.9474676251411438,
0.4903252422809601,
0.1066756621003151
],
[
0.25,
0.9062973856925964,
0
],
[
0.75,
0.5937026143074036,
0
],
[
0,
0.75,
0.047663480043411255
],
[
0,
0.25,
0.45233651995658875
],
[
0,
0.75,
0.315212219953537
],
[
0,
0.25,
0.184787780046463
],
[
0.9458752274513245,
0,
0.25
],
[
0.054124750196933746,
0.5,
0.25
],
[
0.25,
0.7001333236694336,
0.5
],
[
0.75,
0.7998666763305664,
0.5
],
[
0.04998281970620155,
0.48346850275993347,
0.5372889637947083
],
[
0.04998281970620155,
0.5165315270423889,
0.9627110362052917
],
[
0.9500171542167664,
0.9834684729576111,
0.9627110362052917
],
[
0.9500171542167664,
0.016531510278582573,
0.5372889637947083
],
[
0.24758729338645935,
0.5899222493171692,
0.6413162350654602
],
[
0.24758729338645935,
0.4100777804851532,
0.8586837649345398
],
[
0.752412736415863,
0.0899222269654274,
0.8586837649345398
],
[
0.752412736415863,
0.9100777506828308,
0.6413162350654602
],
[
0,
0.75,
0.593025803565979
],
[
0,
0.25,
0.906974196434021
],
[
0.5525323748588562,
0.5096747279167175,
0.6066756844520569
],
[
0.5525323748588562,
0.4903252422809601,
0.8933243155479431
],
[
0.4474676549434662,
0.00967475026845932,
0.8933243155479431
],
[
0.4474676549434662,
0.9903252720832825,
0.6066756844520569
],
[
0.75,
0.4062974154949188,
0.5
],
[
0.25,
0.09370259195566177,
0.5
],
[
0.5,
0.25,
0.5476634502410889
],
[
0.5,
0.75,
0.9523365497589111
],
[
0.5,
0.25,
0.8152122497558594
],
[
0.5,
0.75,
0.6847877502441406
],
[
0.44587525725364685,
0.5,
0.75
],
[
0.5541247725486755,
0,
0.75
]
] |
{
"a": 8.133398056030273,
"b": 9.156794548034668,
"c": 17.341835021972656,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 24
|
SiO2
|
general_inorganic
| false
| null | 5.7045
| 0.018906
| -3.253925
| false
|
[
"oxide",
"silicate"
] | null |
mp-1016216
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
14
] | 4
| 2
|
[
[
0,
0,
0.6677749752998352
],
[
0,
0.5,
0.32647600769996643
],
[
0.5,
0.5,
0.8413820266723633
],
[
0.5,
0,
0.16436700522899628
]
] |
{
"a": 3.127250909805298,
"b": 4.935192108154297,
"c": 5.1963372230529785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Si
|
hard_negative
| false
| null | 0
| 0.210074
| 0.128625
| true
|
[
"metallic"
] | null |
mp-1016217
|
[
"Mg",
"Zr"
] |
[
12,
12,
12,
40
] | 4
| 2
|
[
[
0,
0,
0.655951976776123
],
[
0,
0.5,
0.3365910053253174
],
[
0.5,
0.5,
0.849465012550354
],
[
0.5,
0,
0.15799200534820557
]
] |
{
"a": 3.0326249599456787,
"b": 5.111978054046631,
"c": 5.842590808868408,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Zr
|
hard_negative
| false
| null | 0
| 0.12666
| 0.12666
| true
|
[
"metallic"
] | null |
mp-1016218
|
[
"Mg",
"Ba"
] |
[
56,
12,
12,
12
] | 4
| 2
|
[
[
0,
0,
0.15934300422668457
],
[
0.5,
0,
0.6590049862861633
],
[
0.5,
0.5,
0.40545201301574707
],
[
0,
0.5,
0.776199996471405
]
] |
{
"a": 3.6756739616394043,
"b": 5.260309219360352,
"c": 6.795431137084961,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
BaMg3
|
hard_negative
| false
| null | 0
| 0.171406
| 0.120582
| true
|
[
"metallic"
] | null |
mp-1016219
|
[
"Na",
"Mg"
] |
[
11,
12,
12,
12
] | 4
| 2
|
[
[
0.5,
0,
0.16026200354099274
],
[
0,
0,
0.6614109873771667
],
[
0,
0.5,
0.34992098808288574
],
[
0.5,
0.5,
0.8284069895744324
]
] |
{
"a": 3.163249969482422,
"b": 5.434424877166748,
"c": 5.90910005569458,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
NaMg3
|
hard_negative
| false
| null | 0
| 0.107413
| 0.107413
| true
|
[
"metallic"
] | null |
mp-1016220
|
[
"Mg",
"Nb"
] |
[
12,
12,
12,
41
] | 4
| 2
|
[
[
0,
0,
0.6531410217285156
],
[
0,
0.5,
0.32743799686431885
],
[
0.5,
0.5,
0.8640440106391907
],
[
0.5,
0,
0.15537700057029724
]
] |
{
"a": 2.8774828910827637,
"b": 5.065484046936035,
"c": 5.621269226074219,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Nb
|
hard_negative
| false
| null | 0
| 0.279185
| 0.279185
| true
|
[
"metallic"
] | null |
mp-1016221
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
31
] | 4
| 2
|
[
[
0,
0,
0.6796531677246094
],
[
0,
0.5,
0.31525611877441406
],
[
0.5,
0.5,
0.8281639218330383
],
[
0.5,
0,
0.17692679166793823
]
] |
{
"a": 3.281060218811035,
"b": 4.844804286956787,
"c": 5.104777812957764,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Ga
|
hard_negative
| false
| null | 0
| 0.065233
| -0.028558
| true
|
[
"metallic"
] | null |
mp-1016222
|
[
"Li",
"Mg"
] |
[
3,
12,
12,
12
] | 4
| 2
|
[
[
0.5,
0,
0.16779468953609467
],
[
0,
0,
0.6683597564697266
],
[
0,
0.5,
0.32960376143455505
],
[
0.5,
0.5,
0.8342407941818237
]
] |
{
"a": 3.1698555946350098,
"b": 5.049861907958984,
"c": 5.40972900390625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
LiMg3
|
hard_negative
| true
| 1
| 0
| 0.021308
| -0.020505
| true
|
[
"li",
"metallic"
] | null |
mp-1016223
|
[
"Mg",
"Mo"
] |
[
12,
12,
12,
42
] | 4
| 2
|
[
[
0,
0,
0.6549729704856873
],
[
0,
0.5,
0.3248929977416992
],
[
0.5,
0.5,
0.8658009767532349
],
[
0.5,
0,
0.1543329954147339
]
] |
{
"a": 2.8732309341430664,
"b": 4.904730796813965,
"c": 5.421112060546875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Mo
|
hard_negative
| false
| null | 0
| 0.359451
| 0.359451
| true
|
[
"metallic"
] | null |
mp-1016224
|
[
"Mg",
"Cu"
] |
[
12,
12,
12,
29
] | 4
| 2
|
[
[
0,
0,
0.6683189868927002
],
[
0,
0.5,
0.3228189945220947
],
[
0.5,
0.5,
0.8437190055847168
],
[
0.5,
0,
0.1651419997215271
]
] |
{
"a": 3.0563719272613525,
"b": 4.758412837982178,
"c": 5.186647891998291,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Cu
|
hard_negative
| false
| null | 0
| 0.119345
| 0.053734
| true
|
[
"metallic"
] | null |
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