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-258
|
[
"V",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 24
| 2
|
[
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
]
] |
{
"a": 7.33480167388916,
"b": 7.33480167388916,
"c": 7.33480167388916,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ZrV2
|
hard_negative
| false
| null | 0
| 0.083385
| 0.083385
| true
|
[
"metallic"
] | null |
mp-2628
|
[
"Co",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.375,
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0.625
],
[
0.375,
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0.875
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.375,
0.375
]
] |
{
"a": 7.14278507232666,
"b": 7.14278507232666,
"c": 7.14278507232666,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
DyCo2
|
hard_negative
| false
| null | 0
| 0
| -0.183221
| true
|
[
"metallic"
] | null |
mp-2665
|
[
"Ru",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.375,
0.875
],
[
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0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.125,
0.125
],
[
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0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
]
] |
{
"a": 7.666285991668701,
"b": 7.666285991668701,
"c": 7.666285991668701,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PrRu2
|
hard_negative
| false
| null | 0
| 0.003174
| -0.09245
| true
|
[
"metallic"
] | null |
mp-2674
|
[
"Y",
"Pt"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
]
] |
{
"a": 7.650789260864258,
"b": 7.650789260864258,
"c": 7.650789260864258,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
YPt2
|
hard_negative
| false
| null | 0
| 0.024211
| -1.187274
| true
|
[
"metallic"
] | null |
mp-2676
|
[
"Be",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 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
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
]
] |
{
"a": 6.5117316246032715,
"b": 6.5117316246032715,
"c": 6.5117316246032715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TaBe2
|
hard_negative
| false
| null | 0
| 0.035414
| -0.185841
| true
|
[
"metallic"
] | null |
mp-2679804
|
[
"N",
"W"
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.375,
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0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.875,
0.125
]
] |
{
"a": 8.5849027633667,
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"c": 8.5849027633667,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
WN2
|
general_inorganic
| false
| null | 0.6628
| 0.063144
| -0.401277
| false
| null | null |
mp-2694
|
[
"Al",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.625,
0.375
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[
0.375,
0.375,
0.625
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[
0.125,
0.125,
0.625
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[
0.125,
0.375,
0.875
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
]
] |
{
"a": 8.128928184509277,
"b": 8.128928184509277,
"c": 8.128928184509277,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LaAl2
|
hard_negative
| false
| null | 0
| 0
| -0.544782
| true
|
[
"metallic"
] | null |
mp-2708
|
[
"Ni",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
]
] |
{
"a": 7.3062920570373535,
"b": 7.3062920570373535,
"c": 7.3062920570373535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LaNi2
|
hard_negative
| false
| null | 0
| 0.023639
| -0.318948
| true
|
[
"metallic"
] | null |
mp-2720
|
[
"Nd",
"Pt"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
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
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
]
] |
{
"a": 7.760632038116455,
"b": 7.760632038116455,
"c": 7.760632038116455,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NdPt2
|
hard_negative
| false
| null | 0
| 0
| -1.037991
| true
|
[
"metallic"
] | null |
mp-2725
|
[
"Tb",
"Ir"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
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,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.875,
0.125,
0.875
],
[
0.875,
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0.625
],
[
0.125,
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0.875
],
[
0.125,
0.125,
0.125
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[
0.875,
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[
0.125,
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],
[
0.375,
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],
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TbIr2
|
hard_negative
| false
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[
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mp-2749
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[
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TiBe2
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mp-2754
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| 227
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Hf2Fe
|
hard_negative
| false
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| true
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[
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mp-276
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[
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| 227
|
TbNi2
|
hard_negative
| false
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| 0
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| true
|
[
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mp-2762
|
[
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| 227
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YIr2
|
hard_negative
| false
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| 0
| -0.800697
| true
|
[
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mp-2769
|
[
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| 227
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HoMn2
|
hard_negative
| false
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| 0.12344
| 0.078003
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|
[
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mp-281
|
[
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| 227
|
YbCo2
|
hard_negative
| false
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| 0
| -0.222114
| true
|
[
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mp-2840
|
[
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{
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}
| 227
|
Be22W
|
hard_negative
| false
| null | 0
| 0.017619
| -0.041227
| true
|
[
"metallic"
] | null |
mp-30566
|
[
"Ti",
"Co"
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[
22,
22,
22,
22,
22,
22,
22,
22,
22,
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22,
22,
22,
22,
22,
27,
27,
27,
27,
27,
27,
27,
27
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| 2
|
[
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{
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}
| 227
|
Ti2Co
|
hard_negative
| false
| null | 0
| 0.724629
| 0.453225
| true
|
[
"metallic"
] | null |
mp-30708
|
[
"Ni",
"Hf"
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[
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72,
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28,
28,
28,
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28,
28,
28,
28,
28,
28,
28,
28
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| 2
|
[
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[
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{
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}
| 227
|
HfNi2
|
hard_negative
| false
| null | 0
| 0.048184
| -0.469124
| true
|
[
"metallic"
] | null |
mp-30743
|
[
"Tm",
"Ir"
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[
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69,
69,
69,
69,
69,
77,
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77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
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[
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] |
{
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}
| 227
|
TmIr2
|
hard_negative
| false
| null | 0
| 0
| -0.845227
| true
|
[
"metallic"
] | null |
mp-30764
|
[
"Li",
"Pt"
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[
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
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[
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[
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] |
{
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}
| 227
|
LiPt2
|
hard_negative
| true
| 8
| 0
| 0.043333
| -0.495923
| true
|
[
"li",
"metallic"
] | null |
mp-30775
|
[
"Mg",
"Pr"
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[
59,
59,
59,
59,
59,
59,
59,
59,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24
| 2
|
[
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[
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[
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[
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] |
{
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}
| 227
|
PrMg2
|
hard_negative
| false
| null | 0
| 0.013873
| -0.08282
| true
|
[
"metallic"
] | null |
mp-30803
|
[
"Ni",
"Pu"
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[
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
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[
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] |
{
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}
| 227
|
PuNi2
|
hard_negative
| false
| null | 0
| 0.439177
| 0.327781
| true
|
[
"metallic"
] | null |
mp-30822
|
[
"Os",
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[
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94,
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94,
94,
94,
94,
94,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 24
| 2
|
[
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[
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] |
{
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}
| 227
|
PuOs2
|
hard_negative
| false
| null | 0
| 0.527784
| 0.527784
| true
|
[
"metallic"
] | null |
mp-30861
|
[
"Zn",
"Pu"
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[
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94,
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94,
94,
94,
94,
94,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24
| 2
|
[
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mp-310
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[
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93,
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93,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
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0,
0.5
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[
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0.25
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[
0.5,
0.5,
0
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[
0.375,
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[
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{
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"alpha": 90,
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}
| 227
|
NpCo2
|
hard_negative
| false
| null | 0
| 0
| -0.079578
| true
|
[
"metallic"
] | null |
mp-31184
|
[
"Al",
"Fe"
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[
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13,
13,
13,
13,
13,
13,
13,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
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0.25
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[
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[
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0
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[
0.625,
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0.375
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[
0.625,
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0.125
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 227
|
AlFe2
|
hard_negative
| false
| null | 0
| 0.136713
| -0.104845
| true
|
[
"metallic"
] | null |
mp-318
|
[
"Sr",
"Ir"
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[
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38,
38,
38,
38,
38,
38,
38,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
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0.75
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[
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0.5
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[
0.75,
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0
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[
0.625,
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0.875
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[
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 227
|
SrIr2
|
hard_negative
| false
| null | 0
| 0
| -0.330071
| true
|
[
"metallic"
] | null |
mp-333
|
[
"Fe",
"Hf"
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[
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72,
72,
72,
72,
72,
72,
72,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
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[
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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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"alpha": 90,
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}
| 227
|
HfFe2
|
hard_negative
| false
| null | 0
| 0
| -0.346126
| true
|
[
"metallic"
] | null |
mp-336
|
[
"Co",
"Sm"
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[
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62,
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62,
62,
62,
62,
62,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
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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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"alpha": 90,
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}
| 227
|
SmCo2
|
hard_negative
| false
| null | 0
| 0
| -0.078742
| true
|
[
"metallic"
] | null |
mp-339
|
[
"Mn",
"U"
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[
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92,
92,
92,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24
| 2
|
[
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0.5
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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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"alpha": 90,
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}
| 227
|
UMn2
|
hard_negative
| false
| null | 0
| 0.016174
| -0.029891
| true
|
[
"metallic"
] | null |
mp-391
|
[
"Al",
"Ho"
] |
[
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67,
67,
67,
67,
67,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
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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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}
| 227
|
HoAl2
|
hard_negative
| false
| null | 0
| 0
| -0.581286
| true
|
[
"metallic"
] | null |
mp-400
|
[
"Al",
"Nd"
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[
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60,
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60,
60,
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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[
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0
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[
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[
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[
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[
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[
0.375,
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[
0.375,
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] |
{
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}
| 227
|
NdAl2
|
hard_negative
| false
| null | 0
| 0
| -0.558177
| true
|
[
"metallic"
] | null |
mp-410
|
[
"Yb",
"Pt"
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[
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70,
70,
70,
70,
70,
70,
70,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
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[
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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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] |
{
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}
| 227
|
YbPt2
|
hard_negative
| false
| null | 0
| 0.064692
| -1.212787
| true
|
[
"metallic"
] | null |
mp-421
|
[
"Ni",
"Dy"
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[
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66,
66,
66,
66,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0,
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0.5
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[
0.75,
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0.25
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[
0,
0,
0
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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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[
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[
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[
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],
[
0.375,
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],
[
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]
] |
{
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}
| 227
|
DyNi2
|
hard_negative
| false
| null | 0
| 0
| -0.445473
| true
|
[
"metallic"
] | null |
mp-445
|
[
"Co",
"Nd"
] |
[
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NdCo2
|
hard_negative
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mp-472
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UAl2
|
hard_negative
| false
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|
[
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mp-474
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[
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ErFe2
|
hard_negative
| false
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[
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mp-476
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| 227
|
Ge3N4
|
general_inorganic
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mp-480
|
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| 227
|
ErPt2
|
hard_negative
| false
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[
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mp-504097
|
[
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CoO2
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hard_negative
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| 0.119696
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| true
|
[
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mp-504100
|
[
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| 227
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CuO2
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mp-504110
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WO2
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| 227
|
Li13In3
|
hard_negative
| true
| 104
| 0
| 0
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| true
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[
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mp-514
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| 227
|
HfZn2
|
hard_negative
| false
| null | 0
| 0
| -0.278167
| true
|
[
"metallic"
] | null |
mp-529
|
[
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| 227
|
SmMg2
|
hard_negative
| false
| null | 0
| 0.01583
| -0.067482
| true
|
[
"metallic"
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mp-537
|
[
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|
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| 227
|
ErCo2
|
hard_negative
| false
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| 0
| -0.226923
| true
|
[
"metallic"
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mp-540
|
[
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| 227
|
ScFe2
|
hard_negative
| false
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| 0
| -0.273943
| true
|
[
"metallic"
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mp-540003
|
[
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| 227
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FeO2
|
hard_negative
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| true
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[
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mp-542488
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| 227
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MgCo
|
hard_negative
| false
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[
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mp-542633
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[
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GdCo2
|
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mp-543019
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GdNi2
|
hard_negative
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mp-546
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HoRh2
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mp-548
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NbCr2
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mp-551
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BaAl2
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mp-556597
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In3S4
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mp-558
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mp-559450
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{
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| 227
|
Be22Re
|
hard_negative
| false
| null | 0
| 0
| -0.064765
| true
|
[
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mp-570113
|
[
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79,
79,
79,
79,
79,
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79,
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|
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{
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| 227
|
BiAu2
|
hard_negative
| false
| null | 0
| 0.000907
| 0.000907
| true
|
[
"metallic"
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mp-570436
|
[
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77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
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],
[
0.375,
0.875,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
]
] |
{
"a": 7.54231595993042,
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"c": 7.54231595993042,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CaIr2
|
hard_negative
| false
| null | 0
| 0
| -0.534671
| true
|
[
"metallic"
] | null |
mp-570543
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50
] | 24
| 2
|
[
[
0.125,
0.625,
0.125
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.125,
0.625
],
[
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0.625
],
[
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0.875
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[
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0.875
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[
0.625,
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0.625
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.125,
0.125
],
[
0.875,
0.375,
0.125
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[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 8.34830379486084,
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"c": 8.34830379486084,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Mg2Sn
|
hard_negative
| false
| null | 0
| 0.219932
| 0.052834
| true
|
[
"metallic"
] | null |
mp-570657
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 24
| 2
|
[
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
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0.875,
0.875
],
[
0.375,
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0.125
],
[
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0.375
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.625,
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0.125
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.375,
0.875
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 7.903357982635498,
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"c": 7.903357982635498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Mg2Si
|
hard_negative
| false
| null | 0
| 0.582613
| 0.474015
| true
|
[
"metallic"
] | null |
mp-570811
|
[
"Pr",
"Re"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
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0.75
],
[
0,
0,
0
],
[
0.75,
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0.75
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[
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0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
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0.125
],
[
0.125,
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0.125
],
[
0.375,
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0.375
],
[
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0.875,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.125,
0.625
],
[
0.375,
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0.875
],
[
0.125,
0.375,
0.875
],
[
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0.625
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[
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0.625
],
[
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0.875
],
[
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0.875
],
[
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0.125
],
[
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0.125,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.375,
0.375
]
] |
{
"a": 7.8383378982543945,
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"c": 7.8383378982543945,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PrRe2
|
hard_negative
| false
| null | 0
| 0.098413
| 0.098413
| true
|
[
"metallic"
] | null |
mp-571084
|
[
"Mn",
"Br"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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,
35,
35
] | 48
| 2
|
[
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.625,
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0.875
],
[
0.375,
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0.125
],
[
0.875,
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0.375
],
[
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0.125
],
[
0.625,
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0.375
],
[
0.875,
0.875,
0.125
],
[
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0.375
],
[
0.125,
0.125,
0.125
],
[
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0.375
],
[
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0.625
],
[
0.375,
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0.875
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[
0.125,
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[
0.125,
0.875,
0.875
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[
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[
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[
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[
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[
0.6290856599807739,
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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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0.6209143400192261
],
[
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],
[
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0.6209143400192261,
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[
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0.12091434001922607
],
[
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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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0.3790856599807739
],
[
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0.6209143400192261
],
[
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0.3790856599807739,
0.8790856599807739
],
[
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[
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0.8709143400192261
],
[
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[
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[
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0.6290856599807739,
0.6290856599807739
],
[
0.6209143400192261,
0.6209143400192261,
0.8790856599807739
]
] |
{
"a": 10.961071014404297,
"b": 10.961071014404297,
"c": 10.961071014404297,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
MnBr2
|
general_inorganic
| false
| null | 1.5334
| 0.001927
| -1.167107
| false
|
[
"halide"
] | null |
mp-571090
|
[
"Mn",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
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0.75
],
[
0,
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0.5
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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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0.375
],
[
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0.875,
0.375
],
[
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0.625
],
[
0.125,
0.125,
0.625
],
[
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0.875
],
[
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0.375,
0.875
],
[
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0.625
],
[
0.625,
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0.625
],
[
0.875,
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0.875
],
[
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0.875
],
[
0.875,
0.375,
0.125
],
[
0.625,
0.125,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.375,
0.375
]
] |
{
"a": 7.17898416519165,
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"c": 7.17898416519165,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ErMn2
|
hard_negative
| false
| null | 0
| 0.0947
| -0.034601
| true
|
[
"metallic"
] | null |
mp-571183
|
[
"Fe",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
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0.25
],
[
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0,
0.5
],
[
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0.125
],
[
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0.875,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.375,
0.375
],
[
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0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
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0.875,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
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0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
]
] |
{
"a": 7.237112522125244,
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"c": 7.237112522125244,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TmFe2
|
hard_negative
| false
| null | 0
| 0
| -0.140893
| true
|
[
"metallic"
] | null |
mp-571262
|
[
"Ca",
"Rh"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
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],
[
0.75,
0.75,
0.75
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[
0,
0.5,
0
],
[
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0.625
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[
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0.875
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[
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0.875
],
[
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0.875,
0.125
],
[
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0.125
],
[
0.625,
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0.375
],
[
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],
[
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0.625
],
[
0.125,
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0.125
],
[
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0.375
],
[
0.375,
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0.375
],
[
0.375,
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[
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0.625
],
[
0.125,
0.875,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
]
] |
{
"a": 7.5144124031066895,
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"c": 7.5144124031066895,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CaRh2
|
hard_negative
| false
| null | 0
| 0
| -0.437473
| true
|
[
"metallic"
] | null |
mp-571271
|
[
"Tm",
"Pt"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
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0.25,
0.25
],
[
0.5,
0,
0.5
],
[
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0.125
],
[
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0.875,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.375,
0.375
],
[
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0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
]
] |
{
"a": 7.592344284057617,
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"c": 7.592344284057617,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TmPt2
|
hard_negative
| false
| null | 0
| 0.089314
| -1.210272
| true
|
[
"metallic"
] | null |
mp-574438
|
[
"Ru",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24
| 2
|
[
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0.25
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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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[
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{
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"alpha": 90,
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}
| 227
|
ThRu2
|
hard_negative
| false
| null | 0
| 0.05484
| -0.310516
| true
|
[
"metallic"
] | null |
mp-582
|
[
"Ce",
"Ir"
] |
[
58,
58,
58,
58,
58,
58,
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58,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
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] | 24
| 2
|
[
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0.25
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[
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[
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{
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}
| 227
|
CeIr2
|
hard_negative
| false
| null | 0
| 0
| -0.794725
| true
|
[
"metallic"
] | null |
mp-583800
|
[
"Cu",
"Zr"
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29,
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29,
29,
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29,
29,
29,
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29
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| 2
|
[
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[
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[
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] |
{
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"alpha": 90,
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}
| 227
|
Zr2Cu
|
hard_negative
| false
| null | 0
| 0.065099
| -0.069023
| true
|
[
"metallic"
] | null |
mp-589
|
[
"Fe",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
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[
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[
0,
0.5,
0
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0
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[
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[
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],
[
0.875,
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],
[
0.625,
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]
] |
{
"a": 7.332241058349609,
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"alpha": 90,
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}
| 227
|
TbFe2
|
hard_negative
| false
| null | 0
| 0
| -0.056237
| true
|
[
"metallic"
] | null |
mp-603
|
[
"Be",
"Ag"
] |
[
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4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
47,
47,
47,
47,
47,
47,
47,
47
] | 24
| 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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[
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0
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[
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[
0.5,
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0
],
[
0.75,
0.25,
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],
[
0.5,
0,
0.5
]
] |
{
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"alpha": 90,
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}
| 227
|
Be2Ag
|
hard_negative
| false
| null | 0
| 0.029721
| 0.029721
| true
|
[
"metallic"
] | null |
mp-607
|
[
"Ru",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24
| 2
|
[
[
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0.5
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[
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[
0,
0,
0
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[
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[
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],
[
0.875,
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],
[
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]
] |
{
"a": 7.528689384460449,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CeRu2
|
hard_negative
| false
| null | 0
| 0
| -0.282104
| true
|
[
"metallic"
] | null |
mp-623827
|
[
"Rh",
"Eu"
] |
[
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63,
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63,
63,
63,
63,
63,
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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[
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EuRh2
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hard_negative
| false
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mp-632
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mp-638586
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| 227
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Te3Pd13
|
hard_negative
| false
| null | 0
| 0
| -0.212809
| true
|
[
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mp-646926
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[
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| 227
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GdRu2
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| 0
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mp-647533
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mp-669699
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Nb5Ni
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mp-670
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mp-675
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mp-695
|
[
"Ti",
"Co"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.625,
0.875
]
] |
{
"a": 6.688803672790527,
"b": 6.688803672790527,
"c": 6.688803672790527,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TiCo2
|
hard_negative
| false
| null | 0
| 0.050516
| -0.220888
| true
|
[
"metallic"
] | null |
mp-7105
|
[
"Si",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
]
] |
{
"a": 7.730298042297363,
"b": 7.730298042297363,
"c": 7.730298042297363,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NdSi2
|
hard_negative
| false
| null | 0
| 0.311644
| -0.325625
| true
|
[
"metallic"
] | null |
mp-715
|
[
"Zr",
"Ir"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
]
] |
{
"a": 7.437337875366211,
"b": 7.437337875366211,
"c": 7.437337875366211,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ZrIr2
|
hard_negative
| false
| null | 0
| 0.078247
| -0.811839
| true
|
[
"metallic"
] | null |
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