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-1924816
|
[
"F",
"Cr"
] |
[
24,
24,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
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0.33014848828315735,
0.11483850330114365
],
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0.6148384809494019
],
[
0.6698514819145203,
0.8301485180854797,
0.8851615190505981
]
] |
{
"a": 5.504826068878174,
"b": 5.504826068878174,
"c": 10.246651649475098,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
CrF4
|
general_inorganic
| false
| null | 1.3156
| 0.349548
| -2.257202
| false
|
[
"halide"
] | null |
mp-1989
|
[
"Si",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32
| 2
|
[
[
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0.6650069355964661,
0.35010263323783875
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[
0.6650069355964661,
0.16500695049762726,
0.35010263323783875
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0.35010263323783875
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0.16500695049762726,
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0.35010263323783875
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0.6650069355964661,
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0.33499303460121155,
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0.16500695049762726,
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0.5,
0.5,
0
],
[
0,
0,
0
],
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0.16500695049762726,
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0.8349930644035339,
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0.8501026034355164
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[
0.6650069355964661,
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[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.6296276450157166,
0.12962761521339417,
0
],
[
0.8703723549842834,
0.6296276450157166,
0
],
[
0.6296276450157166,
0.8703723549842834,
0.5
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[
0.8703723549842834,
0.37037238478660583,
0.5
],
[
0.5,
0.5,
0.25
],
[
0,
0,
0.25
],
[
0.12962761521339417,
0.6296276450157166,
0.5
],
[
0.37037238478660583,
0.12962761521339417,
0.5
],
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0.12962761521339417,
0.37037238478660583,
0
],
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0.37037238478660583,
0.8703723549842834,
0
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 6.53004264831543,
"b": 6.53004264831543,
"c": 11.870779037475586,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Ta5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.655007
| true
|
[
"metallic"
] | null |
mp-1992
|
[
"Ru",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 32
| 2
|
[
[
0.21808549761772156,
0.08795549720525742,
0
],
[
0.781914472579956,
0.9120445251464844,
0
],
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0.5879554748535156,
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0.5
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[
0.412044495344162,
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0.5
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0
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0.5
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0.412044495344162,
0.28191450238227844,
0
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[
0.5,
0,
0.75
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[
0.5,
0,
0.25
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[
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0.5
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[
0.28191450238227844,
0.412044495344162,
0.5
],
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0.08795549720525742,
0.781914472579956,
0
],
[
0.9120445251464844,
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0
],
[
0.08795549720525742,
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0.5
],
[
0.28191450238227844,
0.5879554748535156,
0
],
[
0.718085527420044,
0.412044495344162,
0
],
[
0.9120445251464844,
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0.5
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[
0,
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0.25
],
[
0,
0.5,
0.75
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[
0.6472215056419373,
0.14722150564193726,
0
],
[
0.35277849435806274,
0.14722150564193726,
0.5
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[
0.6472215056419373,
0.8527784943580627,
0.5
],
[
0.35277849435806274,
0.8527784943580627,
0
],
[
0,
0,
0.25
],
[
0,
0,
0.75
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[
0.14722150564193726,
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0.5
],
[
0.8527784943580627,
0.6472215056419373,
0
],
[
0.14722150564193726,
0.35277849435806274,
0
],
[
0.8527784943580627,
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0.5
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
]
] |
{
"a": 10.822874069213867,
"b": 10.822874069213867,
"c": 5.669095993041992,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Pu5Ru3
|
hard_negative
| false
| null | 0
| 0.298662
| 0.298662
| true
|
[
"metallic"
] | null |
mp-19974
|
[
"Ag",
"In"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
47,
47,
47,
47
] | 12
| 2
|
[
[
0.3454360067844391,
0.15456397831439972,
0
],
[
0.6545639634132385,
0.15456397831439972,
0.5
],
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0.3454360067844391,
0.8454360365867615,
0.5
],
[
0.6545639634132385,
0.8454360365867615,
0
],
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0.8454360365867615,
0.6545639634132385,
0.5
],
[
0.15456397831439972,
0.6545639634132385,
0
],
[
0.8454360365867615,
0.3454360067844391,
0
],
[
0.15456397831439972,
0.3454360067844391,
0.5
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 6.942999839782715,
"b": 6.942999839782715,
"c": 5.574802398681641,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
In2Ag
|
hard_negative
| false
| null | 0
| 0
| -0.050005
| true
|
[
"metallic"
] | null |
mp-20086
|
[
"Mn",
"Sn"
] |
[
25,
25,
25,
25,
50,
50,
50,
50,
50,
50,
50,
50
] | 12
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.6637380123138428,
0.16373799741268158,
0
],
[
0.8362619876861572,
0.3362619876861572,
0.5
],
[
0.8362619876861572,
0.6637380123138428,
0
],
[
0.6637380123138428,
0.8362619876861572,
0.5
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[
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0.5
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[
0.3362619876861572,
0.8362619876861572,
0
],
[
0.3362619876861572,
0.16373799741268158,
0.5
],
[
0.16373799741268158,
0.3362619876861572,
0
]
] |
{
"a": 6.6223978996276855,
"b": 6.6223978996276855,
"c": 5.42252779006958,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
MnSn2
|
hard_negative
| false
| null | 0
| 0.00967
| 0.00967
| true
|
[
"metallic"
] | null |
mp-20155
|
[
"Co",
"Sn"
] |
[
27,
27,
27,
27,
50,
50,
50,
50,
50,
50,
50,
50
] | 12
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
0.16662916541099548,
0.3333708345890045,
0
],
[
0.8333708643913269,
0.3333708345890045,
0.5
],
[
0.3333708345890045,
0.16662916541099548,
0.5
],
[
0.6666291356086731,
0.16662916541099548,
0
],
[
0.6666291356086731,
0.8333708643913269,
0.5
],
[
0.3333708345890045,
0.8333708643913269,
0
],
[
0.8333708643913269,
0.6666291356086731,
0
],
[
0.16662916541099548,
0.6666291356086731,
0.5
]
] |
{
"a": 6.304460048675537,
"b": 6.304460048675537,
"c": 5.4505228996276855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
CoSn2
|
hard_negative
| false
| null | 0
| 0.012928
| -0.051801
| true
|
[
"metallic"
] | null |
mp-20318
|
[
"B",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
5,
5,
5,
5
] | 12
| 2
|
[
[
0.6634625196456909,
0.16346248984336853,
0.5
],
[
0.33653751015663147,
0.16346248984336853,
0
],
[
0.6634625196456909,
0.8365374803543091,
0
],
[
0.33653751015663147,
0.8365374803543091,
0.5
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[
0.16346248984336853,
0.6634625196456909,
0
],
[
0.8365374803543091,
0.6634625196456909,
0.5
],
[
0.16346248984336853,
0.33653751015663147,
0.5
],
[
0.8365374803543091,
0.33653751015663147,
0
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 5.072478771209717,
"b": 5.072478771209717,
"c": 4.102570533752441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Mn2B
|
hard_negative
| false
| null | 0
| 0.098453
| -0.253669
| true
|
[
"metallic"
] | null |
mp-20320
|
[
"In",
"Te"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52
] | 16
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
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[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.6791762709617615,
0.1791762411594391,
0
],
[
0.1791762411594391,
0.3208237588405609,
0
],
[
0.3208237588405609,
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0.5
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[
0.8208237290382385,
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0.5
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0.1791762411594391,
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0.5
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[
0.6791762709617615,
0.8208237290382385,
0.5
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0.8208237290382385,
0.6791762709617615,
0
],
[
0.3208237588405609,
0.8208237290382385,
0
]
] |
{
"a": 8.617650032043457,
"b": 8.617650032043457,
"c": 7.201079368591309,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
InTe
|
hard_negative
| false
| null | 0
| 0.038632
| -0.384689
| true
|
[
"metallic"
] | null |
mp-20599
|
[
"Pd",
"Pb"
] |
[
46,
46,
46,
46,
82,
82,
82,
82,
82,
82,
82,
82
] | 12
| 2
|
[
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.75
],
[
0.6630427241325378,
0.8369572758674622,
0
],
[
0.8369572758674622,
0.33695727586746216,
0
],
[
0.8369572758674622,
0.6630427241325378,
0.5
],
[
0.6630427241325378,
0.16304270923137665,
0.5
],
[
0.16304270923137665,
0.33695727586746216,
0.5
],
[
0.33695727586746216,
0.8369572758674622,
0.5
],
[
0.33695727586746216,
0.16304270923137665,
0
],
[
0.16304270923137665,
0.6630427241325378,
0
]
] |
{
"a": 6.94147253036499,
"b": 6.94147253036499,
"c": 5.901887893676758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
PdPb2
|
hard_negative
| false
| null | 0
| 0
| -0.207995
| true
|
[
"metallic"
] | null |
mp-21108
|
[
"Fe",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
26,
26,
26,
26
] | 28
| 2
|
[
[
0.593909502029419,
0.09390950202941895,
0
],
[
0.593909502029419,
0.906090497970581,
0.5
],
[
0.40609049797058105,
0.09390950202941895,
0.5
],
[
0.40609049797058105,
0.906090497970581,
0
],
[
0.3992784917354584,
0.282432496547699,
0
],
[
0.782432496547699,
0.10072150081396103,
0.5
],
[
0.21756750345230103,
0.8992785215377808,
0.5
],
[
0.6007214784622192,
0.717567503452301,
0
],
[
0.21756750345230103,
0.10072150081396103,
0
],
[
0.782432496547699,
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0
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[
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[
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0.5
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[
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[
0.5,
0.5,
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[
0.5,
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] |
{
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"alpha": 90,
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}
| 140
|
U6Fe
|
hard_negative
| false
| null | 0
| 0.016315
| -0.005494
| true
|
[
"metallic"
] | null |
mp-21117
|
[
"Fe",
"Ge"
] |
[
26,
26,
26,
26,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
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0.75
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[
0,
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[
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0.5
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[
0.34510737657546997,
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0.5
]
] |
{
"a": 5.9191131591796875,
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"c": 4.902805805206299,
"alpha": 90,
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}
| 140
|
FeGe2
|
hard_negative
| false
| null | 0
| 0.018092
| -0.063339
| true
|
[
"metallic"
] | null |
mp-21318
|
[
"Pt",
"Pb"
] |
[
78,
78,
78,
78,
82,
82,
82,
82,
82,
82,
82,
82
] | 12
| 2
|
[
[
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0.75
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0.5,
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0.5
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[
0.3393392562866211,
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0.5
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] |
{
"a": 7.021775722503662,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
PtPb2
|
hard_negative
| false
| null | 0
| 0.059663
| -0.170389
| true
|
[
"metallic"
] | null |
mp-21428
|
[
"In",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
49,
49,
49,
49
] | 12
| 2
|
[
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[
0.5,
0.5,
0.75
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[
0.5,
0.5,
0.25
]
] |
{
"a": 7.843085289001465,
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"c": 6.02276611328125,
"alpha": 90,
"beta": 90,
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}
| 140
|
Th2In
|
hard_negative
| false
| null | 0
| 0
| -0.279928
| true
|
[
"metallic"
] | null |
mp-22142
|
[
"Si",
"Se"
] |
[
14,
14,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
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0.5,
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0.5
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[
0.8487957715988159,
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0
]
] |
{
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}
| 140
|
SiSe2
|
general_inorganic
| false
| null | 1.9377
| 0.010613
| -0.507961
| false
| null | null |
mp-2233
|
[
"Ag",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
47,
47,
47,
47
] | 12
| 2
|
[
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[
0.5,
0.5,
0.75
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[
0.5,
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]
] |
{
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}
| 140
|
Th2Ag
|
hard_negative
| false
| null | 0
| 0.018752
| -0.064178
| true
|
[
"metallic"
] | null |
mp-22752
|
[
"Fe",
"Sn"
] |
[
26,
26,
26,
26,
50,
50,
50,
50,
50,
50,
50,
50
] | 12
| 2
|
[
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0
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[
0.1614139974117279,
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0
]
] |
{
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}
| 140
|
FeSn2
|
hard_negative
| false
| null | 0
| 0.013997
| 0.012181
| true
|
[
"metallic"
] | null |
mp-22795
|
[
"Au",
"Pb"
] |
[
82,
82,
82,
82,
82,
82,
82,
82,
79,
79,
79,
79
] | 12
| 2
|
[
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[
0.5,
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[
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]
] |
{
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}
| 140
|
Pb2Au
|
hard_negative
| false
| null | 0
| 0
| -0.089213
| true
|
[
"metallic"
] | null |
mp-23180
|
[
"In",
"Bi"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32
| 2
|
[
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0,
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[
0.6492189764976501,
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0.5
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] |
{
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}
| 140
|
In5Bi3
|
hard_negative
| false
| null | 0
| 0.054581
| 0.000891
| true
|
[
"metallic"
] | null |
mp-2387
|
[
"Zn",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
30,
30,
30,
30
] | 12
| 2
|
[
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0.75
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[
0.5,
0.5,
0.75
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[
0.5,
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0.25
]
] |
{
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"c": 5.554609775543213,
"alpha": 90,
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}
| 140
|
Th2Zn
|
hard_negative
| false
| null | 0
| 0
| -0.168446
| true
|
[
"metallic"
] | null |
mp-2501
|
[
"B",
"Mo"
] |
[
5,
5,
5,
5,
42,
42,
42,
42,
42,
42,
42,
42
] | 12
| 2
|
[
[
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0.75
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[
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0.8300275206565857,
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0.5
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[
0.1699724942445755,
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0.5
]
] |
{
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}
| 140
|
BMo2
|
hard_negative
| false
| null | 0
| 0.027146
| -0.322163
| true
|
[
"metallic"
] | null |
mp-2536
|
[
"B",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5
] | 12
| 2
|
[
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[
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[
0,
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0.25
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[
0,
0,
0.75
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[
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]
] |
{
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}
| 140
|
Ni2B
|
hard_negative
| false
| null | 0
| 0
| -0.282654
| true
|
[
"metallic"
] | null |
mp-2666
|
[
"Cr",
"Sb"
] |
[
24,
24,
24,
24,
51,
51,
51,
51,
51,
51,
51,
51
] | 12
| 2
|
[
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{
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}
| 140
|
CrSb2
|
hard_negative
| false
| null | 0
| 0.050827
| 0.004594
| true
|
[
"metallic"
] | null |
mp-2783
|
[
"Si",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
14,
14,
14,
14
] | 12
| 2
|
[
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{
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}
| 140
|
Ta2Si
|
hard_negative
| false
| null | 0
| 0
| -0.594205
| true
|
[
"metallic"
] | null |
mp-2786
|
[
"Ca",
"Zn"
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[
20,
20,
20,
20,
20,
20,
20,
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20,
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20,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
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[
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}
| 140
|
Ca5Zn3
|
hard_negative
| false
| null | 0
| 0
| -0.200852
| true
|
[
"metallic"
] | null |
mp-2848
|
[
"Ir",
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[
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94,
94,
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77,
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77,
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77,
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}
| 140
|
Pu5Ir3
|
hard_negative
| false
| null | 0
| 0
| -0.135641
| true
|
[
"metallic"
] | null |
mp-2851
|
[
"V",
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[
23,
23,
23,
23,
51,
51,
51,
51,
51,
51,
51,
51
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| 2
|
[
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{
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}
| 140
|
VSb2
|
hard_negative
| false
| null | 0
| 0.056161
| -0.060839
| true
|
[
"metallic"
] | null |
mp-30368
|
[
"Ca",
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[
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79,
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79,
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[
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{
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}
| 140
|
Ca5Au3
|
hard_negative
| false
| null | 0
| 0
| -0.712112
| true
|
[
"metallic"
] | null |
mp-30371
|
[
"Cd",
"Au"
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
48,
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48,
79,
79,
79,
79,
79,
79,
79,
79,
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79,
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] | 32
| 2
|
[
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] |
{
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}
| 140
|
Cd5Au3
|
hard_negative
| false
| null | 0
| 0
| -0.200186
| true
|
[
"metallic"
] | null |
mp-30562
|
[
"Sc",
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] |
[
21,
21,
21,
21,
21,
21,
21,
21,
27,
27,
27,
27
] | 12
| 2
|
[
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] |
{
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}
| 140
|
Sc2Co
|
hard_negative
| false
| null | 0
| 0.066574
| -0.127597
| true
|
[
"metallic"
] | null |
mp-30571
|
[
"Au",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
79,
79,
79,
79
] | 12
| 2
|
[
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] |
{
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}
| 140
|
Tl2Au
|
hard_negative
| false
| null | 0
| 0
| -0.045777
| true
|
[
"metallic"
] | null |
mp-30572
|
[
"Ga",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
31,
31,
31,
31
] | 12
| 2
|
[
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{
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| 140
|
Hf2Ga
|
hard_negative
| false
| null | 0
| 0
| -0.46835
| true
|
[
"metallic"
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mp-30660
|
[
"Ga",
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| 140
|
Ga5Pd
|
hard_negative
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| true
|
[
"metallic"
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mp-30666
|
[
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| 2
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{
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| 140
|
Sc3Ga2
|
hard_negative
| false
| null | 0
| 0
| -0.637127
| true
|
[
"metallic"
] | null |
mp-30704
|
[
"Ga",
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[
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{
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| 140
|
Nb5Ga3
|
hard_negative
| false
| null | 0
| 0.253059
| -0.170255
| true
|
[
"metallic"
] | null |
mp-30723
|
[
"Hg",
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[
90,
90,
90,
90,
90,
90,
90,
90,
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| 2
|
[
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{
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}
| 140
|
Th2Hg
|
hard_negative
| false
| null | 0
| 0
| -0.203607
| true
|
[
"metallic"
] | null |
mp-30823
|
[
"Os",
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[
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76,
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] | 32
| 2
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{
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}
| 140
|
Pu5Os3
|
hard_negative
| false
| null | 0
| 0.381324
| 0.381324
| true
|
[
"metallic"
] | null |
mp-31154
|
[
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{
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| 140
|
Ca5Hg3
|
hard_negative
| false
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| 0.008761
| -0.473388
| true
|
[
"metallic"
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mp-31172
|
[
"Ca",
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| 140
|
Ca5Ag3
|
hard_negative
| false
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| 0
| -0.254755
| true
|
[
"metallic"
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mp-31219
|
[
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[
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74,
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74,
74,
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74,
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| 140
|
Si3W5
|
hard_negative
| false
| null | 0
| 0.025065
| -0.143622
| true
|
[
"metallic"
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mp-321
|
[
"Rh",
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[
45,
45,
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82,
82,
82,
82,
82,
82,
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82
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| 140
|
RhPb2
|
hard_negative
| false
| null | 0
| 0.008055
| -0.103205
| true
|
[
"metallic"
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mp-322
|
[
"S",
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[
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81,
81,
81,
81,
16,
16,
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16,
16,
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| 140
|
TlS
|
general_inorganic
| false
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| 0.051496
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| false
|
[
"sulfide"
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mp-328
|
[
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[
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
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| 2
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{
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| 140
|
Zr2Ni
|
hard_negative
| false
| null | 0
| 0
| -0.323065
| true
|
[
"metallic"
] | null |
mp-493
|
[
"B",
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[
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27,
27,
27,
27,
27,
27,
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| 2
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[
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| 140
|
Co2B
|
hard_negative
| false
| null | 0
| 0.023685
| -0.174664
| true
|
[
"metallic"
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mp-510219
|
[
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[
50,
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50,
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44
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| 2
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| 140
|
Sn2Ru
|
hard_negative
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| 0.066703
| -0.093602
| true
|
[
"metallic"
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mp-510494
|
[
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| 140
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La5Sn3
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hard_negative
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mp-510557
|
[
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| 140
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CsN3
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mp-542019
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Np5Ge3
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mp-542328
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| 140
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Ce5Ga3
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mp-542342
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| 140
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Dy5Ga3
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mp-542484
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Sr5Cd3
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mp-554175
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| 140
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SiO2
|
general_inorganic
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|
[
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mp-554543
|
[
"O",
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| 140
|
SiO2
|
general_inorganic
| false
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[
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mp-565
|
[
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[
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| 140
|
Sn2Rh
|
hard_negative
| false
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| 0.046183
| -0.368385
| true
|
[
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mp-567735
|
[
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| 140
|
Nd5Si3
|
hard_negative
| false
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| true
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[
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mp-568
|
[
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[
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{
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| 140
|
TiSb2
|
hard_negative
| false
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| 0
| -0.408971
| true
|
[
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mp-568144
|
[
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{
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| 140
|
Dy5In3
|
hard_negative
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| 0
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| true
|
[
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mp-568195
|
[
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{
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"alpha": 90,
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}
| 140
|
U6Mn
|
hard_negative
| false
| null | 0
| 0.036533
| 0.026662
| true
|
[
"metallic"
] | null |
mp-568324
|
[
"Cr",
"Ge"
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[
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24,
24,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32
| 2
|
[
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0.8333899974822998,
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{
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"alpha": 90,
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"gamma": 90
}
| 140
|
Cr5Ge3
|
hard_negative
| false
| null | 0
| 0.112521
| 0.112521
| true
|
[
"metallic"
] | null |
mp-568411
|
[
"Ga",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
31,
31,
31,
31
] | 12
| 2
|
[
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{
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"alpha": 90,
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}
| 140
|
Th2Ga
|
hard_negative
| false
| null | 0
| 0
| -0.414886
| true
|
[
"metallic"
] | null |
mp-568944
|
[
"Yb",
"Au"
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[
70,
70,
70,
70,
70,
70,
70,
70,
70,
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70,
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70,
70,
70,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 2
|
[
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{
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}
| 140
|
Yb5Au3
|
hard_negative
| false
| null | 0
| 0.065997
| -0.773777
| true
|
[
"metallic"
] | null |
mp-569251
|
[
"Sb",
"Lu"
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[
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 80
| 2
|
[
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[
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[
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] |
{
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"c": 8.770244598388672,
"alpha": 90,
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}
| 140
|
Lu7Sb3
|
hard_negative
| false
| null | 0
| 0
| -0.768251
| true
|
[
"metallic"
] | null |
mp-569833
|
[
"Ga",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
31,
31,
31,
31
] | 12
| 2
|
[
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0.5
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[
0.5,
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[
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]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 140
|
Zr2Ga
|
hard_negative
| false
| null | 0
| 0
| -0.538985
| true
|
[
"metallic"
] | null |
mp-569837
|
[
"Ti",
"Sb"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
51,
51,
51,
51,
51,
51,
51,
51
] | 32
| 2
|
[
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0.7165924906730652,
0.5
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0.924378514289856,
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| 140
|
Ti3Sb
|
hard_negative
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|
[
"metallic"
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mp-570175
|
[
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| 140
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Ce5Si3
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hard_negative
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[
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mp-570362
|
[
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| 140
|
Sr5In3
|
hard_negative
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[
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mp-570469
|
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| 140
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Pr5Tl3
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hard_negative
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[
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mp-570696
|
[
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| 140
|
Pr5Sn3
|
hard_negative
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[
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mp-570896
|
[
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[
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| 140
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Tl2Pd
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hard_negative
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[
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mp-571212
|
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Yb5Ag3
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mp-571297
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AgN3
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mp-571664
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Zr2Rh
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mp-574
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Ta2Co
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mp-582635
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U6Co
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mp-622106
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Ba5Pb3
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mp-628
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Zr2Co
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mp-636056
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| 140
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KN3
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mp-636821
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0.16361920535564423,
0.6636192202568054,
0.5
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0.8363807797431946,
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0.5
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0.16361920535564423,
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0
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[
0.5,
0.5,
0.25
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[
0.5,
0.5,
0.75
]
] |
{
"a": 9.437721252441406,
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"c": 4.884788513183594,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
V5As3
|
hard_negative
| false
| null | 0
| 0.107408
| -0.482788
| true
|
[
"metallic"
] | null |
mp-743
|
[
"N",
"Rb"
] |
[
37,
37,
37,
37,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16
| 2
|
[
[
0.5,
0.5,
0.75
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[
0,
0,
0.75
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[
0,
0,
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0.5,
0,
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[
0,
0.5,
0.5
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[
0.13268831372261047,
0.6326883435249329,
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0.8673116564750671,
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0
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0.6326883435249329,
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0.5
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0.3673116862773895,
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0
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0
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0.5,
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0.6326883435249329,
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0
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0.3673116862773895,
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0.5
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0.13268831372261047,
0.3673116862773895,
0
],
[
0.8673116564750671,
0.3673116862773895,
0.5
]
] |
{
"a": 6.304229259490967,
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"c": 7.515751838684082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
RbN3
|
general_inorganic
| false
| null | 4.1608
| 0
| -0.140204
| false
| null | null |
mp-7506
|
[
"Si",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32
| 2
|
[
[
0.5,
0,
0.75
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[
0.5,
0,
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[
0.7719804644584656,
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0
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0.4237338900566101,
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0
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0,
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0.3325762152671814,
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0
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0.3325762152671814,
0.8325762152671814,
0.5
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0.6674237847328186,
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0.5
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0.6674237847328186,
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0
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[
0.5,
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[
0.5,
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0.8325762152671814,
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0.8325762152671814,
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0
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[
0.1674237847328186,
0.3325762152671814,
0.5
]
] |
{
"a": 9.00251293182373,
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"c": 4.548100471496582,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Cr5Si3
|
hard_negative
| false
| null | 0
| 0.054737
| -0.121996
| true
|
[
"metallic"
] | null |
mp-793
|
[
"Si",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32
| 2
|
[
[
0.8194290399551392,
0.6805709600448608,
0.36096084117889404
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[
0.6805709600448608,
0.18057094514369965,
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[
0.31942906975746155,
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[
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0.31942906975746155,
0.13903915882110596
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[
0.18057094514369965,
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0.31942906975746155,
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[
0.18057094514369965,
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[
0.5,
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0
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[
0,
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0
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[
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[
0.18057094514369965,
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[
0.8194290399551392,
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[
0.31942906975746155,
0.8194290399551392,
0.639039158821106
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[
0.6805709600448608,
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[
0.18057094514369965,
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[
0.8194290399551392,
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0.639039158821106
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[
0.6805709600448608,
0.18057094514369965,
0.639039158821106
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[
0,
0,
0.5
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[
0.5,
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[
0.6121009588241577,
0.11210095882415771,
0
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0.8878990411758423,
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0
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0.6121009588241577,
0.8878990411758423,
0.5
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0.8878990411758423,
0.3878990411758423,
0.5
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0.5,
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[
0,
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[
0.11210095882415771,
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0.5
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[
0.3878990411758423,
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0.5
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[
0.11210095882415771,
0.3878990411758423,
0
],
[
0.3878990411758423,
0.8878990411758423,
0
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 7.653830051422119,
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"c": 14.775588989257812,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Ca5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.554245
| true
|
[
"metallic"
] | null |
mp-861
|
[
"Ni",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
28,
28,
28,
28
] | 12
| 2
|
[
[
0.8343896865844727,
0.6656103134155273,
0
],
[
0.8343896865844727,
0.33438968658447266,
0.5
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[
0.6656103134155273,
0.8343896865844727,
0.5
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[
0.6656103134155273,
0.16561029851436615,
0
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[
0.33438968658447266,
0.16561029851436615,
0.5
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[
0.33438968658447266,
0.8343896865844727,
0
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[
0.16561029851436615,
0.33438968658447266,
0
],
[
0.16561029851436615,
0.6656103134155273,
0.5
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[
0,
0,
0.75
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[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 6.355742454528809,
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"c": 5.236084938049316,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Hf2Ni
|
hard_negative
| false
| null | 0
| 0.013279
| -0.331179
| true
|
[
"metallic"
] | null |
mp-862621
|
[
"Ga",
"Pt"
] |
[
31,
31,
31,
31,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
0,
0.5,
0.75
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[
0.5,
0,
0.75
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[
0.5,
0,
0.25
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[
0,
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[
0.20662252604961395,
0.29337745904922485,
0
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[
0.7066225409507751,
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0
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[
0.29337745904922485,
0.7933774590492249,
0
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0.7933774590492249,
0.7066225409507751,
0
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[
0.5,
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[
0,
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[
0.7066225409507751,
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0.5
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[
0.20662252604961395,
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0.5
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[
0.7933774590492249,
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0.5
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0.29337745904922485,
0.20662252604961395,
0.5
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
]
] |
{
"a": 5.501121520996094,
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"c": 7.933973789215088,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
GaPt3
|
hard_negative
| false
| null | 0
| 0
| -0.444162
| true
|
[
"metallic"
] | null |
mp-956
|
[
"Si",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
14,
14,
14,
14
] | 16
| 2
|
[
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.7213517427444458,
0.221351757645607,
0.5
],
[
0.7786482572555542,
0.2786482274532318,
0
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[
0.7786482572555542,
0.7213517427444458,
0.5
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[
0.221351757645607,
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0.5
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[
0,
0.5,
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[
0.5,
0,
0.75
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[
0.221351757645607,
0.7213517427444458,
0
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[
0.2786482274532318,
0.7786482572555542,
0.5
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[
0.2786482274532318,
0.221351757645607,
0
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[
0.7213517427444458,
0.7786482572555542,
0
],
[
0,
0,
0.25
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[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.75
]
] |
{
"a": 5.974082946777344,
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"c": 8.541243553161621,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
U3Si
|
hard_negative
| false
| null | 0
| 0.002126
| -0.268228
| true
|
[
"metallic"
] | null |
mp-982261
|
[
"Se",
"Pb"
] |
[
82,
82,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
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[
0.5,
0.5,
0.75
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[
0.5,
0.5,
0.25
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[
0.12981674075126648,
0.6298167109489441,
0
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[
0.3701832592487335,
0.8701832890510559,
0.5
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[
0.12981674075126648,
0.3701832592487335,
0.5
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[
0.3701832592487335,
0.12981674075126648,
0
],
[
0.6298167109489441,
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0.5
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[
0.8701832890510559,
0.3701832592487335,
0
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[
0.6298167109489441,
0.8701832890510559,
0
],
[
0.8701832890510559,
0.6298167109489441,
0.5
]
] |
{
"a": 6.47726583480835,
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"c": 7.8043928146362305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
PbSe2
|
hard_negative
| false
| null | 0
| 0.04371
| -0.404672
| true
|
[
"metallic"
] | null |
mp-9938
|
[
"Si",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.3435136079788208,
0.156486377120018,
0.5
],
[
0.3435136079788208,
0.8435136079788208,
0
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[
0.6564863920211792,
0.8435136079788208,
0.5
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[
0.6564863920211792,
0.156486377120018,
0
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[
0.8435136079788208,
0.6564863920211792,
0
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[
0.8435136079788208,
0.3435136079788208,
0.5
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[
0.156486377120018,
0.3435136079788208,
0
],
[
0.156486377120018,
0.6564863920211792,
0.5
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[
0,
0,
0.75
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[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 6.550704479217529,
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"c": 5.165646553039551,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Hf2Si
|
hard_negative
| false
| null | 0
| 0
| -0.791036
| true
|
[
"metallic"
] | null |
mp-998
|
[
"Al",
"Cu"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | 12
| 2
|
[
[
0.3413930833339691,
0.15860691666603088,
0.5
],
[
0.6586068868637085,
0.15860691666603088,
0
],
[
0.3413930833339691,
0.8413931131362915,
0
],
[
0.6586068868637085,
0.8413931131362915,
0.5
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[
0.8413931131362915,
0.6586068868637085,
0
],
[
0.15860691666603088,
0.6586068868637085,
0.5
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[
0.8413931131362915,
0.3413930833339691,
0.5
],
[
0.15860691666603088,
0.3413930833339691,
0
],
[
0,
0,
0.25
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[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
]
] |
{
"a": 5.997795581817627,
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"c": 4.78547477722168,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Al2Cu
|
hard_negative
| false
| null | 0
| 0.047589
| -0.165068
| true
|
[
"metallic"
] | null |
mp-10128
|
[
"Ge",
"Th"
] |
[
90,
90,
90,
90,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
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[
0,
0.5,
0.32990899682044983
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[
0,
0,
0.07990899682044983
],
[
0,
0.5,
0.17009100317955017
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[
0.5,
0.5,
0.42009100317955017
],
[
0.5,
0,
0.8299090266227722
],
[
0.5,
0.5,
0.5799090266227722
],
[
0.5,
0,
0.6700909733772278
],
[
0,
0,
0.9200909733772278
]
] |
{
"a": 4.069062232971191,
"b": 4.069062232971191,
"c": 16.80588150024414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ThGe2
|
hard_negative
| false
| null | 0
| 0.11221
| -0.566024
| true
|
[
"metallic"
] | null |
mp-1014261
|
[
"O",
"Ir"
] |
[
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.25
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[
0.5,
0.5,
0.5
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[
0.5,
0,
0.75
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[
0,
0.5,
0.4596039950847626
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[
0,
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0.20960399508476257
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[
0,
0.5,
0.04039600118994713
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[
0.5,
0.5,
0.2903960049152374
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[
0.5,
0,
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0.5,
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[
0,
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{
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}
| 141
|
IrO2
|
hard_negative
| false
| null | 0
| 0.26323
| -0.997662
| true
|
[
"oxide",
"metallic"
] | null |
mp-1016
|
[
"Ge",
"Pu"
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[
94,
94,
94,
94,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
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0.5,
0,
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0
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0.5,
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0,
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{
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}
| 141
|
PuGe2
|
hard_negative
| false
| null | 0
| 0.03035
| -0.405283
| true
|
[
"metallic"
] | null |
mp-1016059
|
[
"N",
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[
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24,
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24,
24,
24,
24,
24,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
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| 2
|
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[
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[
0.75,
0.2902514934539795,
0.875
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[
0.25,
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] |
{
"a": 10.919260025024414,
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"c": 22.71399688720703,
"alpha": 90,
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"gamma": 90
}
| 141
|
CrN2
|
hard_negative
| false
| null | 0
| 0.403233
| -0.096225
| true
|
[
"metallic"
] | null |
mp-1018026
|
[
"Li",
"Ag"
] |
[
3,
3,
3,
3,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.5,
0,
0.25
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[
0,
0,
0.5
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[
0,
0.5,
0.75
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[
0.5,
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0
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[
0,
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0.25
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[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.656273365020752,
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"c": 6.053203582763672,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
LiAg
|
hard_negative
| true
| 4
| 0
| 0.014275
| -0.166177
| true
|
[
"li",
"metallic"
] | null |
mp-10213
|
[
"Ge",
"Y"
] |
[
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
[
0.5,
0.5,
0
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[
0.5,
0,
0.25
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[
0,
0,
0.5
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[
0,
0.5,
0.75
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[
0,
0.5,
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[
0,
0,
0.07798600196838379
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[
0,
0.5,
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[
0.5,
0.5,
0.4220139980316162
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[
0.5,
0,
0.8279860019683838
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[
0.5,
0.5,
0.5779860019683838
],
[
0.5,
0,
0.6720139980316162
],
[
0,
0,
0.9220139980316162
]
] |
{
"a": 3.9950320720672607,
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"c": 16.6522274017334,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
YGe2
|
hard_negative
| false
| null | 0
| 0.10856
| -0.580612
| true
|
[
"metallic"
] | null |
mp-1065115
|
[
"Mo",
"Pb"
] |
[
42,
42,
42,
42,
82,
82,
82,
82
] | 8
| 2
|
[
[
0,
0.5,
0.25
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[
0,
0,
0
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[
0.5,
0,
0.75
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[
0.5,
0.5,
0
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] |
{
"a": 4.129124164581299,
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"c": 9.59598159790039,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
MoPb
|
hard_negative
| false
| null | 0
| 0.969061
| 0.969061
| true
|
[
"metallic"
] | null |
mp-1066771
|
[
"Si",
"Zr"
] |
[
40,
40,
40,
40,
14,
14,
14,
14
] | 8
| 2
|
[
[
0,
0.5,
0.25
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[
0,
0,
0
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[
0.5,
0,
0.75
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[
0.5,
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0.5
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0.5,
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[
0,
0,
0.5
],
[
0,
0.5,
0.75
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[
0.5,
0.5,
0
]
] |
{
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"c": 5.612452030181885,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ZrSi
|
hard_negative
| false
| null | 0
| 0.885179
| -0.098827
| true
|
[
"metallic"
] | null |
mp-1071768
|
[
"Ge",
"Tb"
] |
[
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
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0,
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0.25
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[
0,
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0
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[
0.5,
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[
0,
0.5,
0.8278350234031677
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[
0.5,
0.5,
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]
] |
{
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"c": 16.83729362487793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
TbGe2
|
hard_negative
| false
| null | 0
| 0.104831
| -0.60352
| true
|
[
"metallic"
] | null |
mp-1071980
|
[
"N",
"Sr"
] |
[
38,
38,
38,
38,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0,
0.5,
0.25
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[
0,
0,
0
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[
0.5,
0,
0.75
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[
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[
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[
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[
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[
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[
0.5,
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[
0.5,
0,
0.9289929866790771
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[
0.5,
0.5,
0.6789929866790771
]
] |
{
"a": 4.725930213928223,
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"c": 14.84476375579834,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
SrN2
|
hard_negative
| false
| null | 0
| 2.050741
| 1.427498
| true
|
[
"metallic"
] | null |
mp-1072167
|
[
"N",
"Eu"
] |
[
63,
63,
63,
63,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
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[
0,
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[
0,
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[
0.5,
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[
0.5,
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0.4471279978752136
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[
0.5,
0.5,
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[
0.5,
0.5,
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[
0,
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],
[
0,
0.5,
0.9471279978752136
],
[
0,
0,
0.6971279978752136
]
] |
{
"a": 4.534642219543457,
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"c": 11.917927742004395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
EuN2
|
hard_negative
| false
| null | 0
| 1.39329
| 0.693686
| true
|
[
"metallic"
] | null |
mp-1072248
|
[
"Si",
"Eu"
] |
[
63,
63,
63,
63,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0,
0.5,
0.25
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[
0,
0,
0
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[
0.5,
0,
0.75
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[
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[
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[
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],
[
0.5,
0,
0.33413615822792053
],
[
0,
0,
0.41586384177207947
],
[
0,
0.5,
0.6658638715744019
],
[
0,
0,
0.5841361284255981
],
[
0,
0.5,
0.8341361284255981
],
[
0.5,
0.5,
0.9158638715744019
]
] |
{
"a": 4.278704643249512,
"b": 4.278704643249512,
"c": 13.685138702392578,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
EuSi2
|
hard_negative
| false
| null | 0
| 0
| -0.558054
| true
|
[
"metallic"
] | null |
mp-1072982
|
[
"Ge",
"Gd"
] |
[
64,
64,
64,
64,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.6711623668670654
],
[
0,
0,
0.5788376331329346
],
[
0,
0.5,
0.8288376331329346
],
[
0.5,
0.5,
0.9211623668670654
],
[
0.5,
0,
0.17116233706474304
],
[
0.5,
0.5,
0.07883766293525696
],
[
0.5,
0,
0.32883766293525696
],
[
0,
0,
0.42116233706474304
]
] |
{
"a": 4.011179447174072,
"b": 4.011179447174072,
"c": 16.379196166992188,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
GdGe2
|
hard_negative
| false
| null | 0
| 0.012451
| -0.55896
| true
|
[
"metallic"
] | null |
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