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-1185043
|
[
"Pd",
"In"
] |
[
49,
49,
49,
49,
49,
49,
46,
46
] | 8
| 2
|
[
[
0.17464099824428558,
0.34928199648857117,
0.25
],
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0.17464099824428558,
0.8253589868545532,
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],
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0.6507179737091064,
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0.25
],
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0.8253589868545532,
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],
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0.8253589868545532,
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0.75
],
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0.34928199648857117,
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0.6666666865348816,
0.75
],
[
0.6666666865348816,
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0.25
]
] |
{
"a": 6.543586254119873,
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"c": 4.860166072845459,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
In3Pd
|
hard_negative
| false
| null | 0
| 0.249316
| -0.121
| true
|
[
"metallic"
] | null |
mp-1185053
|
[
"K",
"Pt"
] |
[
19,
19,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.3333333432674408,
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0.75
],
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],
[
0.1387449949979782,
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0.25
],
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0.1387449949979782,
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0.25
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[
0.7225099802017212,
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0.25
],
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0.8612549901008606,
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],
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0.8612549901008606,
0.1387449949979782,
0.75
],
[
0.2774899899959564,
0.1387449949979782,
0.75
]
] |
{
"a": 6.526701927185059,
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"c": 4.582790851593018,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KPt3
|
hard_negative
| false
| null | 0
| 0.43515
| 0.423558
| true
|
[
"metallic"
] | null |
mp-1185099
|
[
"K",
"Hg"
] |
[
19,
19,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
],
[
0.3333333432674408,
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[
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0.15344221889972687,
0.75
],
[
0.8465577960014343,
0.6931155920028687,
0.75
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0.15344221889972687,
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0.25
],
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0.6931155920028687,
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0.25
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[
0.15344221889972687,
0.30688443779945374,
0.25
],
[
0.8465577960014343,
0.15344221889972687,
0.75
]
] |
{
"a": 7.11381721496582,
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"c": 5.456662654876709,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KHg3
|
hard_negative
| false
| null | 0
| 0.010136
| -0.242266
| true
|
[
"metallic"
] | null |
mp-1185106
|
[
"K",
"Te"
] |
[
19,
19,
52,
52,
52,
52,
52,
52
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
],
[
0.3333333432674408,
0.6666666865348816,
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],
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0.25
],
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0.17604400217533112,
0.8239560127258301,
0.25
],
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0.6479120254516602,
0.8239560127258301,
0.25
],
[
0.8239560127258301,
0.6479120254516602,
0.75
],
[
0.8239560127258301,
0.17604400217533112,
0.75
],
[
0.35208800435066223,
0.17604400217533112,
0.75
]
] |
{
"a": 6.782280445098877,
"b": 6.782280445098877,
"c": 6.448319911956787,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KTe3
|
hard_negative
| false
| null | 0
| 0.102012
| -0.437425
| true
|
[
"metallic"
] | null |
mp-1185113
|
[
"Cd",
"La"
] |
[
57,
57,
57,
57,
57,
57,
48,
48
] | 8
| 2
|
[
[
0.3596384525299072,
0.1798192262649536,
0.75
],
[
0.8201807737350464,
0.1798192262649536,
0.75
],
[
0.8201807737350464,
0.6403615474700928,
0.75
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[
0.6403615474700928,
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0.25
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0.1798192262649536,
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.275049209594727,
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"c": 5.635491847991943,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
La3Cd
|
hard_negative
| false
| null | 0
| 0.045808
| -0.107193
| true
|
[
"metallic"
] | null |
mp-1185121
|
[
"Zn",
"La"
] |
[
57,
57,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.731879711151123,
0.8659398555755615,
0.25
],
[
0.13406012952327728,
0.8659398555755615,
0.25
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[
0.13406012952327728,
0.26812025904655457,
0.25
],
[
0.26812025904655457,
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0.75
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[
0.8659398555755615,
0.13406012952327728,
0.75
],
[
0.8659398555755615,
0.731879711151123,
0.75
]
] |
{
"a": 6.741744041442871,
"b": 6.741744041442871,
"c": 4.301297664642334,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaZn3
|
hard_negative
| false
| null | 0
| 0.07232
| -0.307739
| true
|
[
"metallic"
] | null |
mp-1185125
|
[
"K",
"Tb"
] |
[
19,
19,
19,
19,
19,
19,
65,
65
] | 8
| 2
|
[
[
0.3426710069179535,
0.17133550345897675,
0.75
],
[
0.8286644816398621,
0.17133550345897675,
0.75
],
[
0.8286644816398621,
0.6573290228843689,
0.75
],
[
0.6573290228843689,
0.8286644816398621,
0.25
],
[
0.17133550345897675,
0.8286644816398621,
0.25
],
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0.17133550345897675,
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.638418197631836,
"b": 8.638418197631836,
"c": 7.109837055206299,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Tb
|
hard_negative
| false
| null | 0
| 0.579237
| 0.579237
| true
|
[
"metallic"
] | null |
mp-1185127
|
[
"La",
"Hg"
] |
[
57,
57,
57,
57,
57,
57,
80,
80
] | 8
| 2
|
[
[
0.36154255270957947,
0.18077127635478973,
0.75
],
[
0.8192287087440491,
0.18077127635478973,
0.75
],
[
0.8192287087440491,
0.6384574770927429,
0.75
],
[
0.6384574770927429,
0.8192287087440491,
0.25
],
[
0.18077127635478973,
0.8192287087440491,
0.25
],
[
0.18077127635478973,
0.36154255270957947,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.2423272132873535,
"b": 7.2423272132873535,
"c": 5.545884609222412,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
La3Hg
|
hard_negative
| false
| null | 0
| 0.035491
| -0.254142
| true
|
[
"metallic"
] | null |
mp-1185128
|
[
"La",
"Hf"
] |
[
57,
57,
57,
57,
57,
57,
72,
72
] | 8
| 2
|
[
[
0.34780800342559814,
0.17390400171279907,
0.75
],
[
0.8260959982872009,
0.17390400171279907,
0.75
],
[
0.8260959982872009,
0.6521919965744019,
0.75
],
[
0.6521919965744019,
0.8260959982872009,
0.25
],
[
0.17390400171279907,
0.8260959982872009,
0.25
],
[
0.17390400171279907,
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0.25
],
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.182932376861572,
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"c": 5.847720146179199,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
La3Hf
|
hard_negative
| false
| null | 0
| 0.200598
| 0.200598
| true
|
[
"metallic"
] | null |
mp-1185135
|
[
"K",
"Br"
] |
[
19,
19,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16755416989326477,
0.33510833978652954,
0.25
],
[
0.16755416989326477,
0.8324458003044128,
0.25
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[
0.6648916602134705,
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0.25
],
[
0.8324458003044128,
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0.75
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0.8324458003044128,
0.16755416989326477,
0.75
],
[
0.33510833978652954,
0.16755416989326477,
0.75
]
] |
{
"a": 6.412358283996582,
"b": 6.412358283996582,
"c": 7.087037563323975,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KBr3
|
hard_negative
| false
| null | 0
| 0
| -1.026503
| true
|
[
"halide",
"metallic"
] | null |
mp-1185137
|
[
"Zr",
"La"
] |
[
57,
57,
57,
57,
57,
57,
40,
40
] | 8
| 2
|
[
[
0.34499600529670715,
0.17249800264835358,
0.75
],
[
0.8275020122528076,
0.17249800264835358,
0.75
],
[
0.8275020122528076,
0.6550040245056152,
0.75
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[
0.6550040245056152,
0.8275020122528076,
0.25
],
[
0.17249800264835358,
0.8275020122528076,
0.25
],
[
0.17249800264835358,
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0.25
],
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.203755855560303,
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"c": 5.876989841461182,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
La3Zr
|
hard_negative
| false
| null | 0
| 0.157273
| 0.157273
| true
|
[
"metallic"
] | null |
mp-1185140
|
[
"K",
"Tm"
] |
[
19,
19,
19,
19,
19,
19,
69,
69
] | 8
| 2
|
[
[
0.3431670069694519,
0.17158350348472595,
0.75
],
[
0.8284165263175964,
0.17158350348472595,
0.75
],
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0.8284165263175964,
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0.75
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[
0.6568329930305481,
0.8284165263175964,
0.25
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0.17158350348472595,
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0.25
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0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.585525512695312,
"b": 8.585525512695312,
"c": 7.079137802124023,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Tm
|
hard_negative
| false
| null | 0
| 0.580111
| 0.580111
| true
|
[
"metallic"
] | null |
mp-1185144
|
[
"K",
"Th"
] |
[
19,
19,
90,
90,
90,
90,
90,
90
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15582400560379028,
0.31164801120758057,
0.25
],
[
0.15582400560379028,
0.8441759943962097,
0.25
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[
0.6883519887924194,
0.8441759943962097,
0.25
],
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0.8441759943962097,
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0.75
],
[
0.8441759943962097,
0.15582400560379028,
0.75
],
[
0.31164801120758057,
0.15582400560379028,
0.75
]
] |
{
"a": 7.413417816162109,
"b": 7.413417816162109,
"c": 6.011810779571533,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KTh3
|
hard_negative
| false
| null | 0
| 0.680531
| 0.680531
| true
|
[
"metallic"
] | null |
mp-1185145
|
[
"As",
"La"
] |
[
57,
57,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.3333333432674408,
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0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.19838200509548187,
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0.25
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0.19838200509548187,
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0.6032360196113586,
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0.25
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0.8016179800033569,
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0.39676401019096375,
0.19838200509548187,
0.75
],
[
0.8016179800033569,
0.19838200509548187,
0.75
]
] |
{
"a": 6.313884258270264,
"b": 6.313884258270264,
"c": 5.819825172424316,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaAs3
|
hard_negative
| false
| null | 0
| 0.173692
| -0.758741
| true
|
[
"metallic"
] | null |
mp-1185146
|
[
"K",
"Pm"
] |
[
19,
19,
19,
19,
19,
19,
61,
61
] | 8
| 2
|
[
[
0.3413830101490021,
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0.75
],
[
0.8293085098266602,
0.17069150507450104,
0.75
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0.8293085098266602,
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0.6586170196533203,
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0.25
],
[
0.3333333432674408,
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0.75
]
] |
{
"a": 8.659170150756836,
"b": 8.659170150756836,
"c": 7.1118340492248535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Pm
|
hard_negative
| false
| null | 0
| 0.553352
| 0.553352
| true
|
[
"metallic"
] | null |
mp-1185151
|
[
"K",
"Sn"
] |
[
19,
19,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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0.3333333432674408,
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[
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0.75
],
[
0.8653765320777893,
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0.75
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0.8653765320777893,
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0.7307530641555786,
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0.1346234530210495,
0.8653765320777893,
0.25
],
[
0.1346234530210495,
0.269246906042099,
0.25
]
] |
{
"a": 7.5379180908203125,
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"c": 5.445590496063232,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KSn3
|
hard_negative
| false
| null | 0
| 0.057299
| -0.123304
| true
|
[
"metallic"
] | null |
mp-1185155
|
[
"K",
"Ba"
] |
[
19,
19,
56,
56,
56,
56,
56,
56
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
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0.25
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0.75
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0.8373104929924011,
0.25
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[
0.16268950700759888,
0.32537901401519775,
0.25
]
] |
{
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"c": 7.452211856842041,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KBa3
|
hard_negative
| false
| null | 0
| 0.096799
| 0.096799
| true
|
[
"metallic"
] | null |
mp-1185158
|
[
"K",
"Pr"
] |
[
19,
19,
59,
59,
59,
59,
59,
59
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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[
0.3333333432674408,
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0.8453810214996338,
0.25
],
[
0.1546189934015274,
0.3092379868030548,
0.25
]
] |
{
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"c": 5.985595226287842,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KPr3
|
hard_negative
| false
| null | 0
| 0.423983
| 0.423983
| true
|
[
"metallic"
] | null |
mp-1185161
|
[
"Ti",
"La"
] |
[
57,
57,
57,
57,
57,
57,
22,
22
] | 8
| 2
|
[
[
0.3524389863014221,
0.17621949315071106,
0.75
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[
0.8237804770469666,
0.17621949315071106,
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0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.16834020614624,
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"c": 5.677731037139893,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
La3Ti
|
hard_negative
| false
| null | 0
| 0.246603
| 0.246603
| true
|
[
"metallic"
] | null |
mp-1185163
|
[
"La",
"Ta"
] |
[
57,
57,
73,
73,
73,
73,
73,
73
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
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0.25
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[
0.1403609961271286,
0.8596389889717102,
0.25
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0.7192779779434204,
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0.25
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0.8596389889717102,
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0.1403609961271286,
0.75
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[
0.2807219922542572,
0.1403609961271286,
0.75
]
] |
{
"a": 6.513172149658203,
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"c": 5.086376190185547,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaTa3
|
hard_negative
| false
| null | 0
| 0.533002
| 0.533002
| true
|
[
"metallic"
] | null |
mp-1185166
|
[
"La",
"Sm"
] |
[
57,
57,
62,
62,
62,
62,
62,
62
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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0.33142349123954773,
0.25
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0.16571174561977386,
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[
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0.8342882394790649,
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0.16571174561977386,
0.75
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[
0.8342882394790649,
0.16571174561977386,
0.75
]
] |
{
"a": 7.485068321228027,
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"c": 5.839878082275391,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaSm3
|
hard_negative
| false
| null | 0
| 0.029037
| 0.029037
| true
|
[
"metallic"
] | null |
mp-1185168
|
[
"K",
"Rb"
] |
[
19,
19,
37,
37,
37,
37,
37,
37
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.16899776458740234,
0.3379955291748047,
0.25
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0.16899776458740234,
0.8310022354125977,
0.25
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[
0.6620044708251953,
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0.25
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0.8310022354125977,
0.6620044708251953,
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0.8310022354125977,
0.16899776458740234,
0.75
],
[
0.3379955291748047,
0.16899776458740234,
0.75
]
] |
{
"a": 10.105560302734375,
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"c": 8.341923713684082,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KRb3
|
hard_negative
| false
| null | 0
| 0.02858
| 0.02858
| true
|
[
"metallic"
] | null |
mp-1185171
|
[
"La",
"U"
] |
[
57,
57,
92,
92,
92,
92,
92,
92
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
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[
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0.75
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[
0.8485850095748901,
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0.75
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[
0.8485850095748901,
0.6971700191497803,
0.75
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0.15141500532627106,
0.8485850095748901,
0.25
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[
0.15141500532627106,
0.3028300106525421,
0.25
]
] |
{
"a": 6.3045973777771,
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"c": 5.514587879180908,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaU3
|
hard_negative
| false
| null | 0
| 0.559804
| 0.559804
| true
|
[
"metallic"
] | null |
mp-1185189
|
[
"K",
"Ti"
] |
[
19,
19,
19,
19,
19,
19,
22,
22
] | 8
| 2
|
[
[
0.35120800137519836,
0.17560400068759918,
0.75
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[
0.824396014213562,
0.17560400068759918,
0.75
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0.824396014213562,
0.648792028427124,
0.75
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0.648792028427124,
0.824396014213562,
0.25
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0.17560400068759918,
0.824396014213562,
0.25
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0.17560400068759918,
0.35120800137519836,
0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.381439208984375,
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"c": 6.795176982879639,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Ti
|
hard_negative
| false
| null | 0
| 0.857096
| 0.857096
| true
|
[
"metallic"
] | null |
mp-1185197
|
[
"Li",
"Ho"
] |
[
3,
3,
3,
3,
3,
3,
67,
67
] | 8
| 2
|
[
[
0.3010669946670532,
0.1505334973335266,
0.75
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[
0.8494665026664734,
0.1505334973335266,
0.75
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0.8494665026664734,
0.6989330053329468,
0.75
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[
0.6989330053329468,
0.8494665026664734,
0.25
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0.1505334973335266,
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0.25
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0.1505334973335266,
0.3010669946670532,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.517702102661133,
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"c": 5.018784046173096,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Ho
|
hard_negative
| true
| 6
| 0
| 0.212806
| 0.212806
| true
|
[
"li",
"metallic"
] | null |
mp-1185205
|
[
"Li",
"Hg"
] |
[
3,
3,
3,
3,
3,
3,
80,
80
] | 8
| 2
|
[
[
0.3474600315093994,
0.1737300157546997,
0.75
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[
0.8262699842453003,
0.1737300157546997,
0.75
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[
0.8262699842453003,
0.6525399684906006,
0.75
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[
0.6525399684906006,
0.8262699842453003,
0.25
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0.1737300157546997,
0.8262699842453003,
0.25
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[
0.1737300157546997,
0.3474600315093994,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.859970569610596,
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"c": 4.6960296630859375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Hg
|
hard_negative
| true
| 6
| 0
| 0.015533
| -0.27972
| true
|
[
"li",
"metallic"
] | null |
mp-1185206
|
[
"Li",
"Pm"
] |
[
3,
3,
3,
3,
3,
3,
61,
61
] | 8
| 2
|
[
[
0.14809900522232056,
0.2961980104446411,
0.25
],
[
0.14809900522232056,
0.8519009947776794,
0.25
],
[
0.7038019895553589,
0.8519009947776794,
0.25
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[
0.8519009947776794,
0.7038019895553589,
0.75
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[
0.8519009947776794,
0.14809900522232056,
0.75
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[
0.2961980104446411,
0.14809900522232056,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.703999996185303,
"b": 6.703999996185303,
"c": 5.079710960388184,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Pm
|
hard_negative
| true
| 6
| 0
| 0.199966
| 0.199966
| true
|
[
"li",
"metallic"
] | null |
mp-1185208
|
[
"Li",
"Lu"
] |
[
3,
3,
3,
3,
3,
3,
71,
71
] | 8
| 2
|
[
[
0.15299899876117706,
0.3059979975223541,
0.25
],
[
0.15299899876117706,
0.8470010161399841,
0.25
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[
0.6940019726753235,
0.8470010161399841,
0.25
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[
0.8470010161399841,
0.6940019726753235,
0.75
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[
0.8470010161399841,
0.15299899876117706,
0.75
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[
0.3059979975223541,
0.15299899876117706,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.416179656982422,
"b": 6.416179656982422,
"c": 5.003580093383789,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Lu
|
hard_negative
| true
| 6
| 0
| 0.212198
| 0.212198
| true
|
[
"li",
"metallic"
] | null |
mp-1185214
|
[
"Li",
"Ni"
] |
[
3,
3,
3,
3,
3,
3,
28,
28
] | 8
| 2
|
[
[
0.3491869866847992,
0.1745934933423996,
0.75
],
[
0.8254064917564392,
0.1745934933423996,
0.75
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[
0.8254064917564392,
0.6508129835128784,
0.75
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[
0.6508129835128784,
0.8254064917564392,
0.25
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[
0.1745934933423996,
0.8254064917564392,
0.25
],
[
0.1745934933423996,
0.3491869866847992,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.436624050140381,
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"c": 4.465321063995361,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Ni
|
hard_negative
| true
| 6
| 0
| 0.093812
| 0.093812
| true
|
[
"li",
"metallic"
] | null |
mp-1185215
|
[
"Li",
"Fe"
] |
[
3,
3,
3,
3,
3,
3,
26,
26
] | 8
| 2
|
[
[
0.34581801295280457,
0.17290900647640228,
0.75
],
[
0.8270909786224365,
0.17290900647640228,
0.75
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[
0.8270909786224365,
0.6541820168495178,
0.75
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[
0.6541820168495178,
0.8270909786224365,
0.25
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[
0.17290900647640228,
0.8270909786224365,
0.25
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[
0.17290900647640228,
0.34581801295280457,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.574374198913574,
"b": 5.574374198913574,
"c": 4.559902191162109,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Fe
|
hard_negative
| true
| 6
| 0
| 0.405663
| 0.405663
| true
|
[
"li",
"metallic"
] | null |
mp-1185216
|
[
"Li",
"Nb"
] |
[
3,
3,
3,
3,
3,
3,
41,
41
] | 8
| 2
|
[
[
0.33175599575042725,
0.16587799787521362,
0.75
],
[
0.8341220021247864,
0.16587799787521362,
0.75
],
[
0.8341220021247864,
0.6682440042495728,
0.75
],
[
0.6682440042495728,
0.8341220021247864,
0.25
],
[
0.16587799787521362,
0.8341220021247864,
0.25
],
[
0.16587799787521362,
0.33175599575042725,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.7453460693359375,
"b": 5.7453460693359375,
"c": 4.518857002258301,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Nb
|
hard_negative
| true
| 6
| 0
| 0.682142
| 0.682142
| true
|
[
"li",
"metallic"
] | null |
mp-1185226
|
[
"La",
"Yb"
] |
[
57,
57,
57,
57,
57,
57,
70,
70
] | 8
| 2
|
[
[
0.3419807553291321,
0.17099037766456604,
0.75
],
[
0.8290095925331116,
0.17099037766456604,
0.75
],
[
0.8290095925331116,
0.6580192446708679,
0.75
],
[
0.6580192446708679,
0.8290095925331116,
0.25
],
[
0.17099037766456604,
0.8290095925331116,
0.25
],
[
0.17099037766456604,
0.3419807553291321,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.5344929695129395,
"b": 7.5344929695129395,
"c": 5.896681308746338,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
La3Yb
|
hard_negative
| false
| null | 0
| 0.025353
| 0.025353
| true
|
[
"metallic"
] | null |
mp-1185227
|
[
"Li",
"Eu"
] |
[
3,
3,
3,
3,
3,
3,
63,
63
] | 8
| 2
|
[
[
0.29041600227355957,
0.14520800113677979,
0.75
],
[
0.8547919988632202,
0.14520800113677979,
0.75
],
[
0.8547919988632202,
0.7095839977264404,
0.75
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[
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0.14520800113677979,
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0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.924445629119873,
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"c": 5.391328811645508,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Eu
|
hard_negative
| true
| 6
| 0
| 0.089816
| 0.089816
| true
|
[
"li",
"metallic"
] | null |
mp-1185228
|
[
"Ho",
"Pu"
] |
[
67,
67,
94,
94,
94,
94,
94,
94
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
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[
0.3275519907474518,
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0.75
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0.8362240195274353,
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0.75
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0.6724479794502258,
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0.25
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0.8362240195274353,
0.25
],
[
0.1637759953737259,
0.3275519907474518,
0.25
]
] |
{
"a": 6.90632438659668,
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"c": 5.567708969116211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HoPu3
|
hard_negative
| false
| null | 0
| 0.191468
| 0.191468
| true
|
[
"metallic"
] | null |
mp-1185255
|
[
"Li",
"Rh"
] |
[
3,
3,
3,
3,
3,
3,
45,
45
] | 8
| 2
|
[
[
0.35097211599349976,
0.17548605799674988,
0.75
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[
0.8245139122009277,
0.17548605799674988,
0.75
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0.8245139122009277,
0.6490278840065002,
0.75
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0.6490278840065002,
0.8245139122009277,
0.25
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0.17548605799674988,
0.8245139122009277,
0.25
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0.17548605799674988,
0.35097211599349976,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.2944512367248535,
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"c": 4.436933517456055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Rh
|
hard_negative
| true
| 6
| 0
| 0.069664
| -0.023339
| true
|
[
"li",
"metallic"
] | null |
mp-1185256
|
[
"Li",
"Np"
] |
[
3,
3,
3,
3,
3,
3,
93,
93
] | 8
| 2
|
[
[
0.29526299238204956,
0.14763149619102478,
0.75
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[
0.8523684740066528,
0.14763149619102478,
0.75
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0.8523684740066528,
0.7047370076179504,
0.75
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0.7047370076179504,
0.8523684740066528,
0.25
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0.14763149619102478,
0.8523684740066528,
0.25
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0.14763149619102478,
0.29526299238204956,
0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.49332857131958,
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"c": 4.965217113494873,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Np
|
hard_negative
| true
| 6
| 0
| 0.672854
| 0.672854
| true
|
[
"li",
"metallic"
] | null |
mp-1185259
|
[
"K",
"Eu"
] |
[
19,
19,
19,
19,
19,
19,
63,
63
] | 8
| 2
|
[
[
0.336777001619339,
0.1683885008096695,
0.75
],
[
0.8316115140914917,
0.1683885008096695,
0.75
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0.8316115140914917,
0.6632230281829834,
0.75
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0.6632230281829834,
0.8316115140914917,
0.25
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0.1683885008096695,
0.8316115140914917,
0.25
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0.1683885008096695,
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0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 9.169562339782715,
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"c": 7.446486949920654,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Eu
|
hard_negative
| false
| null | 0
| 0.185874
| 0.185874
| true
|
[
"metallic"
] | null |
mp-1185268
|
[
"Li",
"Sc"
] |
[
3,
3,
3,
3,
3,
3,
21,
21
] | 8
| 2
|
[
[
0.3217400014400482,
0.1608700007200241,
0.75
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[
0.8391299843788147,
0.1608700007200241,
0.75
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0.8391299843788147,
0.6782600283622742,
0.75
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0.6782600283622742,
0.8391299843788147,
0.25
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0.1608700007200241,
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0.25
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0.1608700007200241,
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0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.2314558029174805,
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"c": 4.932665824890137,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Sc
|
hard_negative
| true
| 6
| 0
| 0.222105
| 0.222105
| true
|
[
"li",
"metallic"
] | null |
mp-1185269
|
[
"Li",
"Gd"
] |
[
3,
3,
3,
3,
3,
3,
64,
64
] | 8
| 2
|
[
[
0.2992520034313202,
0.1496260017156601,
0.75
],
[
0.8503739833831787,
0.1496260017156601,
0.75
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0.8503739833831787,
0.7007480263710022,
0.75
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[
0.7007480263710022,
0.8503739833831787,
0.25
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0.1496260017156601,
0.8503739833831787,
0.25
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0.1496260017156601,
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0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.419090270996094,
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"c": 5.040031909942627,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Gd
|
hard_negative
| true
| 6
| 0
| 0.162573
| 0.162573
| true
|
[
"li",
"metallic"
] | null |
mp-1185272
|
[
"Li",
"Sm"
] |
[
3,
3,
3,
3,
3,
3,
62,
62
] | 8
| 2
|
[
[
0.8515394926071167,
0.1484605073928833,
0.75
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[
0.2969210147857666,
0.1484605073928833,
0.75
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0.1484605073928833,
0.2969210147857666,
0.25
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0.8515394926071167,
0.7030789852142334,
0.75
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0.7030789852142334,
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0.25
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0.1484605073928833,
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0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.674770355224609,
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"c": 5.07806396484375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Sm
|
hard_negative
| true
| 6
| 0
| 0.202591
| 0.202591
| true
|
[
"li",
"metallic"
] | null |
mp-1185280
|
[
"Li",
"Te"
] |
[
3,
3,
3,
3,
3,
3,
52,
52
] | 8
| 2
|
[
[
0.3335779905319214,
0.1667889952659607,
0.75
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[
0.8332110047340393,
0.1667889952659607,
0.75
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0.8332110047340393,
0.6664220094680786,
0.75
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0.6664220094680786,
0.8332110047340393,
0.25
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0.1667889952659607,
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0.25
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0.1667889952659607,
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0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.2300639152526855,
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"c": 4.5626749992370605,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Te
|
hard_negative
| true
| 6
| 0
| 0.068747
| -0.814818
| true
|
[
"li",
"metallic"
] | null |
mp-1185282
|
[
"Li",
"Tb"
] |
[
3,
3,
3,
3,
3,
3,
65,
65
] | 8
| 2
|
[
[
0.2993369996547699,
0.14966849982738495,
0.75
],
[
0.8503314852714539,
0.14966849982738495,
0.75
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0.8503314852714539,
0.7006629705429077,
0.75
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0.7006629705429077,
0.8503314852714539,
0.25
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0.14966849982738495,
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0.25
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0.14966849982738495,
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0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.5794477462768555,
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"c": 5.043737888336182,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Tb
|
hard_negative
| true
| 6
| 0
| 0.210791
| 0.210791
| true
|
[
"li",
"metallic"
] | null |
mp-1185283
|
[
"Li",
"Tm"
] |
[
3,
3,
3,
3,
3,
3,
69,
69
] | 8
| 2
|
[
[
0.30798399448394775,
0.15399199724197388,
0.75
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[
0.8460080027580261,
0.15399199724197388,
0.75
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[
0.8460080027580261,
0.6920160055160522,
0.75
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0.6920160055160522,
0.8460080027580261,
0.25
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0.15399199724197388,
0.8460080027580261,
0.25
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0.15399199724197388,
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0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.474554538726807,
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"c": 5.015370845794678,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Tm
|
hard_negative
| true
| 6
| 0
| 0.213458
| 0.213458
| true
|
[
"li",
"metallic"
] | null |
mp-1185288
|
[
"Li",
"W"
] |
[
3,
3,
3,
3,
3,
3,
74,
74
] | 8
| 2
|
[
[
0.3300659954547882,
0.1650329977273941,
0.75
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[
0.8349670171737671,
0.1650329977273941,
0.75
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[
0.8349670171737671,
0.6699339747428894,
0.75
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[
0.6699339747428894,
0.8349670171737671,
0.25
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0.1650329977273941,
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0.25
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[
0.1650329977273941,
0.3300659954547882,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 4.33951997756958,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3W
|
hard_negative
| true
| 6
| 0
| 0.983269
| 0.983269
| true
|
[
"li",
"metallic"
] | null |
mp-1185289
|
[
"Li",
"Y"
] |
[
3,
3,
3,
3,
3,
3,
39,
39
] | 8
| 2
|
[
[
0.2995379865169525,
0.14976899325847626,
0.75
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[
0.8502309918403625,
0.14976899325847626,
0.75
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0.8502309918403625,
0.7004619836807251,
0.75
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[
0.7004619836807251,
0.8502309918403625,
0.25
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[
0.14976899325847626,
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0.25
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[
0.14976899325847626,
0.2995379865169525,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.568093776702881,
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"c": 4.992785930633545,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Y
|
hard_negative
| true
| 6
| 0
| 0.183025
| 0.183025
| true
|
[
"li",
"metallic"
] | null |
mp-1185291
|
[
"Li",
"Zn"
] |
[
3,
3,
3,
3,
3,
3,
30,
30
] | 8
| 2
|
[
[
0.344293475151062,
0.172146737575531,
0.75
],
[
0.827853262424469,
0.172146737575531,
0.75
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[
0.827853262424469,
0.655706524848938,
0.75
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[
0.655706524848938,
0.827853262424469,
0.25
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0.172146737575531,
0.827853262424469,
0.25
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[
0.172146737575531,
0.344293475151062,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.6964521408081055,
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"c": 4.6122212409973145,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Zn
|
hard_negative
| true
| 6
| 0
| 0.032176
| -0.077877
| true
|
[
"li",
"metallic"
] | null |
mp-1185296
|
[
"Li",
"Yb"
] |
[
3,
3,
3,
3,
3,
3,
70,
70
] | 8
| 2
|
[
[
0.3138163089752197,
0.15690815448760986,
0.75
],
[
0.8430918455123901,
0.15690815448760986,
0.75
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[
0.8430918455123901,
0.6861836910247803,
0.75
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[
0.6861836910247803,
0.8430918455123901,
0.25
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[
0.15690815448760986,
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0.25
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[
0.15690815448760986,
0.3138163089752197,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.443191051483154,
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"c": 5.026038646697998,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Yb
|
hard_negative
| true
| 6
| 0
| 0.218169
| 0.218169
| true
|
[
"li",
"metallic"
] | null |
mp-1185333
|
[
"Li",
"Au"
] |
[
3,
3,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.16853828728199005,
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0.25
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[
0.8314617276191711,
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0.75
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[
0.3370765745639801,
0.16853828728199005,
0.75
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[
0.8314617276191711,
0.6629234552383423,
0.75
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[
0.6629234552383423,
0.8314617276191711,
0.25
],
[
0.16853828728199005,
0.8314617276191711,
0.25
]
] |
{
"a": 5.605831146240234,
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"c": 4.812323570251465,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiAu3
|
hard_negative
| true
| 2
| 0
| 0.005273
| -0.376454
| true
|
[
"li",
"metallic"
] | null |
mp-1185338
|
[
"Li",
"Cu"
] |
[
3,
3,
29,
29,
29,
29,
29,
29
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.16593268513679504,
0.3318653702735901,
0.25
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[
0.16593268513679504,
0.8340672850608826,
0.25
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[
0.6681346297264099,
0.8340672850608826,
0.25
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[
0.8340672850608826,
0.6681346297264099,
0.75
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[
0.8340672850608826,
0.16593268513679504,
0.75
],
[
0.3318653702735901,
0.16593268513679504,
0.75
]
] |
{
"a": 5.068183898925781,
"b": 5.068183898925781,
"c": 4.161562919616699,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiCu3
|
hard_negative
| true
| 2
| 0
| 0.008405
| -0.002869
| true
|
[
"li",
"metallic"
] | null |
mp-1185340
|
[
"Li",
"Dy"
] |
[
3,
3,
66,
66,
66,
66,
66,
66
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16898700594902039,
0.33797401189804077,
0.25
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[
0.16898700594902039,
0.831013023853302,
0.25
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[
0.6620259881019592,
0.831013023853302,
0.25
],
[
0.831013023853302,
0.6620259881019592,
0.75
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[
0.831013023853302,
0.16898700594902039,
0.75
],
[
0.33797401189804077,
0.16898700594902039,
0.75
]
] |
{
"a": 7.000370502471924,
"b": 7.000370502471924,
"c": 5.515361785888672,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiDy3
|
hard_negative
| true
| 2
| 0
| 0.189762
| 0.189762
| true
|
[
"li",
"metallic"
] | null |
mp-1185342
|
[
"Li",
"Ag"
] |
[
3,
3,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16807329654693604,
0.33614659309387207,
0.25
],
[
0.16807329654693604,
0.831926703453064,
0.25
],
[
0.6638534069061279,
0.831926703453064,
0.25
],
[
0.831926703453064,
0.6638534069061279,
0.75
],
[
0.831926703453064,
0.16807329654693604,
0.75
],
[
0.33614659309387207,
0.16807329654693604,
0.75
]
] |
{
"a": 5.740885257720947,
"b": 5.740885257720947,
"c": 4.658371925354004,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiAg3
|
hard_negative
| true
| 2
| 0
| 0.008259
| -0.120539
| true
|
[
"li",
"metallic"
] | null |
mp-1185345
|
[
"Li",
"Er"
] |
[
3,
3,
68,
68,
68,
68,
68,
68
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16857600212097168,
0.33715200424194336,
0.25
],
[
0.16857600212097168,
0.8314239978790283,
0.25
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[
0.6628479957580566,
0.8314239978790283,
0.25
],
[
0.8314239978790283,
0.6628479957580566,
0.75
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[
0.8314239978790283,
0.16857600212097168,
0.75
],
[
0.33715200424194336,
0.16857600212097168,
0.75
]
] |
{
"a": 6.914937496185303,
"b": 6.914937496185303,
"c": 5.496054172515869,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiEr3
|
hard_negative
| true
| 2
| 0
| 0.184691
| 0.184691
| true
|
[
"li",
"metallic"
] | null |
mp-1185348
|
[
"Li",
"F"
] |
[
3,
3,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16876600682735443,
0.33753201365470886,
0.25
],
[
0.16876600682735443,
0.8312339782714844,
0.25
],
[
0.6624680161476135,
0.8312339782714844,
0.25
],
[
0.8312339782714844,
0.6624680161476135,
0.75
],
[
0.8312339782714844,
0.16876600682735443,
0.75
],
[
0.33753201365470886,
0.16876600682735443,
0.75
]
] |
{
"a": 4.418307781219482,
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"c": 4.653020858764648,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiF3
|
hard_negative
| true
| 2
| 0
| 0.14988
| -1.444592
| true
|
[
"li",
"halide",
"metallic"
] | null |
mp-1185350
|
[
"Li",
"Ca"
] |
[
3,
3,
20,
20,
20,
20,
20,
20
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3381386697292328,
0.1690693348646164,
0.75
],
[
0.8309306502342224,
0.1690693348646164,
0.75
],
[
0.8309306502342224,
0.6618613004684448,
0.75
],
[
0.6618613004684448,
0.8309306502342224,
0.25
],
[
0.1690693348646164,
0.8309306502342224,
0.25
],
[
0.1690693348646164,
0.3381386697292328,
0.25
]
] |
{
"a": 7.584938049316406,
"b": 7.584938049316406,
"c": 6.212854862213135,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiCa3
|
hard_negative
| true
| 2
| 0
| 0.075116
| 0.067863
| true
|
[
"li",
"metallic"
] | null |
mp-1185352
|
[
"Li",
"Ga"
] |
[
3,
3,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1668306440114975,
0.333661288022995,
0.25
],
[
0.1668306440114975,
0.8331693410873413,
0.25
],
[
0.6663387417793274,
0.8331693410873413,
0.25
],
[
0.8331693410873413,
0.6663387417793274,
0.75
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[
0.8331693410873413,
0.1668306440114975,
0.75
],
[
0.333661288022995,
0.1668306440114975,
0.75
]
] |
{
"a": 5.617355823516846,
"b": 5.617355823516846,
"c": 4.7524733543396,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiGa3
|
hard_negative
| true
| 2
| 0
| 0.105479
| -0.148747
| true
|
[
"li",
"metallic"
] | null |
mp-1185353
|
[
"K",
"Ce"
] |
[
19,
19,
19,
19,
19,
19,
58,
58
] | 8
| 2
|
[
[
0.3397729992866516,
0.1698864996433258,
0.75
],
[
0.8301134705543518,
0.1698864996433258,
0.75
],
[
0.8301134705543518,
0.6602270007133484,
0.75
],
[
0.6602270007133484,
0.8301134705543518,
0.25
],
[
0.1698864996433258,
0.8301134705543518,
0.25
],
[
0.1698864996433258,
0.3397729992866516,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 10.517736434936523,
"b": 10.517736434936523,
"c": 8.174406051635742,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Ce
|
hard_negative
| false
| null | 0
| 0.810932
| 0.810932
| true
|
[
"metallic"
] | null |
mp-1185355
|
[
"Li",
"Eu"
] |
[
3,
3,
63,
63,
63,
63,
63,
63
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16919900476932526,
0.3383980095386505,
0.25
],
[
0.16919900476932526,
0.8308010101318359,
0.25
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[
0.6616020202636719,
0.8308010101318359,
0.25
],
[
0.8308010101318359,
0.6616020202636719,
0.75
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[
0.8308010101318359,
0.16919900476932526,
0.75
],
[
0.3383980095386505,
0.16919900476932526,
0.75
]
] |
{
"a": 7.597235679626465,
"b": 7.597235679626465,
"c": 6.22309684753418,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiEu3
|
hard_negative
| true
| 2
| 0
| 0.082084
| 0.082084
| true
|
[
"li",
"metallic"
] | null |
mp-1185384
|
[
"Li",
"Ho"
] |
[
3,
3,
67,
67,
67,
67,
67,
67
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16856800019741058,
0.33713600039482117,
0.25
],
[
0.16856800019741058,
0.8314319849014282,
0.25
],
[
0.6628640294075012,
0.8314319849014282,
0.25
],
[
0.8314319849014282,
0.6628640294075012,
0.75
],
[
0.8314319849014282,
0.16856800019741058,
0.75
],
[
0.33713600039482117,
0.16856800019741058,
0.75
]
] |
{
"a": 6.974928379058838,
"b": 6.974928379058838,
"c": 5.506237983703613,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiHo3
|
hard_negative
| true
| 2
| 0
| 0.186835
| 0.186835
| true
|
[
"li",
"metallic"
] | null |
mp-1185460
|
[
"La",
"Gd"
] |
[
57,
57,
64,
64,
64,
64,
64,
64
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1626366376876831,
0.3252732753753662,
0.25
],
[
0.1626366376876831,
0.8373633623123169,
0.25
],
[
0.6747267246246338,
0.8373633623123169,
0.25
],
[
0.8373633623123169,
0.6747267246246338,
0.75
],
[
0.8373633623123169,
0.1626366376876831,
0.75
],
[
0.3252732753753662,
0.1626366376876831,
0.75
]
] |
{
"a": 7.413617134094238,
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"c": 5.951630592346191,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaGd3
|
hard_negative
| false
| null | 0
| 0.013755
| 0.013755
| true
|
[
"metallic"
] | null |
mp-1185470
|
[
"Li",
"Yb"
] |
[
3,
3,
70,
70,
70,
70,
70,
70
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.16796357929706573,
0.33592715859413147,
0.25
],
[
0.16796357929706573,
0.8320364356040955,
0.25
],
[
0.6640728712081909,
0.8320364356040955,
0.25
],
[
0.8320364356040955,
0.6640728712081909,
0.75
],
[
0.8320364356040955,
0.16796357929706573,
0.75
],
[
0.33592715859413147,
0.16796357929706573,
0.75
]
] |
{
"a": 6.772877216339111,
"b": 6.772877216339111,
"c": 5.620068073272705,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiYb3
|
hard_negative
| true
| 2
| 0
| 0.168935
| 0.168935
| true
|
[
"li",
"metallic"
] | null |
mp-1185473
|
[
"Sn",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
50,
50
] | 8
| 2
|
[
[
0.33842000365257263,
0.16921000182628632,
0.75
],
[
0.8307899832725525,
0.16921000182628632,
0.75
],
[
0.8307899832725525,
0.6615800261497498,
0.75
],
[
0.6615800261497498,
0.8307899832725525,
0.25
],
[
0.16921000182628632,
0.8307899832725525,
0.25
],
[
0.16921000182628632,
0.33842000365257263,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.709205627441406,
"b": 6.709205627441406,
"c": 5.458578109741211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Lu3Sn
|
hard_negative
| false
| null | 0
| 0.084938
| -0.432129
| true
|
[
"metallic"
] | null |
mp-1185475
|
[
"Mg",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
12,
12
] | 8
| 2
|
[
[
0.3370591402053833,
0.16852957010269165,
0.75
],
[
0.8314704298973083,
0.6629408597946167,
0.75
],
[
0.8314704298973083,
0.16852957010269165,
0.75
],
[
0.16852957010269165,
0.8314704298973083,
0.25
],
[
0.16852957010269165,
0.3370591402053833,
0.25
],
[
0.6629408597946167,
0.8314704298973083,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.829434871673584,
"b": 6.829434871673584,
"c": 5.478579044342041,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Lu3Mg
|
hard_negative
| false
| null | 0
| 0.033459
| 0.018159
| true
|
[
"metallic"
] | null |
mp-1185477
|
[
"Li",
"Te"
] |
[
3,
3,
52,
52,
52,
52,
52,
52
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.166934996843338,
0.333869993686676,
0.25
],
[
0.166934996843338,
0.8330649733543396,
0.25
],
[
0.666130006313324,
0.8330649733543396,
0.25
],
[
0.8330649733543396,
0.666130006313324,
0.75
],
[
0.8330649733543396,
0.166934996843338,
0.75
],
[
0.333869993686676,
0.166934996843338,
0.75
]
] |
{
"a": 6.182531833648682,
"b": 6.182531833648682,
"c": 7.703843116760254,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiTe3
|
hard_negative
| true
| 2
| 0
| 0.24709
| -0.449918
| true
|
[
"li",
"metallic"
] | null |
mp-1185478
|
[
"In",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
49,
49
] | 8
| 2
|
[
[
0.16937826573848724,
0.3387565314769745,
0.25
],
[
0.16937826573848724,
0.8306217193603516,
0.25
],
[
0.6612434983253479,
0.8306217193603516,
0.25
],
[
0.8306217193603516,
0.6612434983253479,
0.75
],
[
0.8306217193603516,
0.16937826573848724,
0.75
],
[
0.3387565314769745,
0.16937826573848724,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.6822710037231445,
"b": 6.6822710037231445,
"c": 5.481662750244141,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Lu3In
|
hard_negative
| false
| null | 0
| 0.004462
| -0.326272
| true
|
[
"metallic"
] | null |
mp-1185479
|
[
"Sc",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
21,
21
] | 8
| 2
|
[
[
0.1682174950838089,
0.3364349901676178,
0.25
],
[
0.1682174950838089,
0.8317825198173523,
0.25
],
[
0.6635650396347046,
0.8317825198173523,
0.25
],
[
0.8317825198173523,
0.6635650396347046,
0.75
],
[
0.8317825198173523,
0.1682174950838089,
0.75
],
[
0.3364349901676178,
0.1682174950838089,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.953003883361816,
"b": 6.953003883361816,
"c": 5.377769947052002,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Lu3Sc
|
hard_negative
| false
| null | 0
| 0.019005
| 0.019005
| true
|
[
"metallic"
] | null |
mp-11855
|
[
"Mn",
"Er"
] |
[
68,
68,
68,
68,
25,
25,
25,
25,
25,
25,
25,
25
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4319877326488495
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[
0.6666666865348816,
0.3333333432674408,
0.9319877624511719
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0.6666666865348816,
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0.5680122375488281
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0.3333333432674408,
0.6666666865348816,
0.06801225990056992
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[
0.1683231145143509,
0.3366462290287018,
0.75
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[
0.8316769003868103,
0.1683231145143509,
0.25
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[
0.3366462290287018,
0.1683231145143509,
0.25
],
[
0.6633537411689758,
0.8316769003868103,
0.75
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[
0,
0,
0
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[
0,
0,
0.5
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[
0.8316769003868103,
0.6633537411689758,
0.25
],
[
0.1683231145143509,
0.8316769003868103,
0.75
]
] |
{
"a": 5.459348201751709,
"b": 5.459348201751709,
"c": 8.870131492614746,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErMn2
|
hard_negative
| false
| null | 0
| 0
| -0.1293
| true
|
[
"metallic"
] | null |
mp-1185520
|
[
"Lu",
"Bi"
] |
[
71,
71,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3458330035209656,
0.1729165017604828,
0.75
],
[
0.8270835280418396,
0.1729165017604828,
0.75
],
[
0.8270835280418396,
0.6541669964790344,
0.75
],
[
0.6541669964790344,
0.8270835280418396,
0.25
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[
0.1729165017604828,
0.8270835280418396,
0.25
],
[
0.1729165017604828,
0.3458330035209656,
0.25
]
] |
{
"a": 6.82306432723999,
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"c": 5.960349082946777,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LuBi3
|
hard_negative
| false
| null | 0
| 0.131692
| -0.328516
| true
|
[
"metallic"
] | null |
mp-1185522
|
[
"Lu",
"Tl"
] |
[
71,
71,
71,
71,
71,
71,
81,
81
] | 8
| 2
|
[
[
0.16830924153327942,
0.33661848306655884,
0.25
],
[
0.6633815169334412,
0.831690788269043,
0.25
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[
0.16830924153327942,
0.831690788269043,
0.25
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0.831690788269043,
0.6633815169334412,
0.75
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[
0.33661848306655884,
0.16830924153327942,
0.75
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[
0.831690788269043,
0.16830924153327942,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.667924880981445,
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"c": 5.5126118659973145,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Lu3Tl
|
hard_negative
| false
| null | 0
| 0.032578
| -0.13999
| true
|
[
"metallic"
] | null |
mp-1185523
|
[
"Lu",
"Ta"
] |
[
71,
71,
73,
73,
73,
73,
73,
73
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.1494865119457245,
0.298973023891449,
0.25
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[
0.701026976108551,
0.8505134582519531,
0.25
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[
0.1494865119457245,
0.8505134582519531,
0.25
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[
0.8505134582519531,
0.701026976108551,
0.75
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[
0.298973023891449,
0.1494865119457245,
0.75
],
[
0.8505134582519531,
0.1494865119457245,
0.75
]
] |
{
"a": 6.239258289337158,
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"c": 4.991449356079102,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LuTa3
|
hard_negative
| false
| null | 0
| 0.322209
| 0.322209
| true
|
[
"metallic"
] | null |
mp-1185525
|
[
"Lu",
"Th"
] |
[
71,
71,
71,
71,
71,
71,
90,
90
] | 8
| 2
|
[
[
0.3321230113506317,
0.16606150567531586,
0.75
],
[
0.833938479423523,
0.16606150567531586,
0.75
],
[
0.833938479423523,
0.6678770184516907,
0.75
],
[
0.6678770184516907,
0.833938479423523,
0.25
],
[
0.16606150567531586,
0.833938479423523,
0.25
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[
0.16606150567531586,
0.3321230113506317,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.0770368576049805,
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"c": 5.638714790344238,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Lu3Th
|
hard_negative
| false
| null | 0
| 0.022322
| 0.022322
| true
|
[
"metallic"
] | null |
mp-1185526
|
[
"Li",
"Gd"
] |
[
3,
3,
64,
64,
64,
64,
64,
64
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.1698330044746399,
0.3396660089492798,
0.25
],
[
0.1698330044746399,
0.8301669955253601,
0.25
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[
0.6603339910507202,
0.8301669955253601,
0.25
],
[
0.8301669955253601,
0.6603339910507202,
0.75
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[
0.8301669955253601,
0.1698330044746399,
0.75
],
[
0.3396660089492798,
0.1698330044746399,
0.75
]
] |
{
"a": 7.046393871307373,
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"c": 5.5787458419799805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiGd3
|
hard_negative
| true
| 2
| 0
| 0.144433
| 0.144433
| true
|
[
"li",
"metallic"
] | null |
mp-1185528
|
[
"La",
"Eu"
] |
[
57,
57,
57,
57,
57,
57,
63,
63
] | 8
| 2
|
[
[
0.3274590075016022,
0.1637295037508011,
0.75
],
[
0.8362705111503601,
0.1637295037508011,
0.75
],
[
0.8362705111503601,
0.6725410223007202,
0.75
],
[
0.6725410223007202,
0.8362705111503601,
0.25
],
[
0.1637295037508011,
0.8362705111503601,
0.25
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[
0.1637295037508011,
0.3274590075016022,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.556123733520508,
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"c": 5.976903915405273,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
La3Eu
|
hard_negative
| false
| null | 0
| 0.076603
| 0.076603
| true
|
[
"metallic"
] | null |
mp-1185530
|
[
"Zr",
"Lu"
] |
[
71,
71,
40,
40,
40,
40,
40,
40
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3272063434123993,
0.16360317170619965,
0.75
],
[
0.8363968133926392,
0.16360317170619965,
0.75
],
[
0.8363968133926392,
0.6727936863899231,
0.75
],
[
0.6727936863899231,
0.8363968133926392,
0.25
],
[
0.16360317170619965,
0.8363968133926392,
0.25
],
[
0.16360317170619965,
0.3272063434123993,
0.25
]
] |
{
"a": 6.6172099113464355,
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"c": 5.176766395568848,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LuZr3
|
hard_negative
| false
| null | 0
| 0
| -0.00045
| true
|
[
"metallic"
] | null |
mp-1185538
|
[
"As",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
33,
33
] | 8
| 2
|
[
[
0.3704007565975189,
0.18520037829875946,
0.75
],
[
0.8147996068000793,
0.18520037829875946,
0.75
],
[
0.8147996068000793,
0.6295992136001587,
0.75
],
[
0.6295992136001587,
0.8147996068000793,
0.25
],
[
0.18520037829875946,
0.8147996068000793,
0.25
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[
0.18520037829875946,
0.3704007565975189,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.583548545837402,
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"c": 5.855694770812988,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cs3As
|
hard_negative
| false
| null | 0
| 0.068962
| -0.146734
| true
|
[
"metallic"
] | null |
mp-1185558
|
[
"K",
"Cs"
] |
[
55,
55,
19,
19,
19,
19,
19,
19
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3217443525791168,
0.1608721762895584,
0.75
],
[
0.8391278386116028,
0.1608721762895584,
0.75
],
[
0.8391278386116028,
0.6782556176185608,
0.75
],
[
0.6782556176185608,
0.8391278386116028,
0.25
],
[
0.1608721762895584,
0.8391278386116028,
0.25
],
[
0.1608721762895584,
0.3217443525791168,
0.25
]
] |
{
"a": 9.970316886901855,
"b": 9.970316886901855,
"c": 8.204249382019043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CsK3
|
hard_negative
| false
| null | 0
| 0.014353
| 0.014353
| true
|
[
"metallic"
] | null |
mp-1185563
|
[
"Ca",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
20,
20
] | 8
| 2
|
[
[
0.3463900089263916,
0.1731950044631958,
0.75
],
[
0.8268049955368042,
0.1731950044631958,
0.75
],
[
0.8268049955368042,
0.6536099910736084,
0.75
],
[
0.6536099910736084,
0.8268049955368042,
0.25
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[
0.1731950044631958,
0.8268049955368042,
0.25
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[
0.1731950044631958,
0.3463900089263916,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 10.191218376159668,
"b": 10.191218376159668,
"c": 7.96734094619751,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cs3Ca
|
hard_negative
| false
| null | 0
| 0.217187
| 0.217187
| true
|
[
"metallic"
] | null |
mp-1185577
|
[
"Cs",
"Hg"
] |
[
55,
55,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1372142732143402,
0.2744285464286804,
0.25
],
[
0.7255714535713196,
0.8627857565879822,
0.25
],
[
0.1372142732143402,
0.8627857565879822,
0.25
],
[
0.8627857565879822,
0.7255714535713196,
0.75
],
[
0.2744285464286804,
0.1372142732143402,
0.75
],
[
0.8627857565879822,
0.1372142732143402,
0.75
]
] |
{
"a": 7.884225368499756,
"b": 7.884225368499756,
"c": 5.528326988220215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CsHg3
|
hard_negative
| false
| null | 0
| 0.007734
| -0.218133
| true
|
[
"metallic"
] | null |
mp-1185588
|
[
"Ag",
"Gd"
] |
[
64,
64,
64,
64,
64,
64,
47,
47
] | 8
| 2
|
[
[
0.345317006111145,
0.1726585030555725,
0.75
],
[
0.8273414969444275,
0.1726585030555725,
0.75
],
[
0.8273414969444275,
0.654682993888855,
0.75
],
[
0.654682993888855,
0.8273414969444275,
0.25
],
[
0.1726585030555725,
0.8273414969444275,
0.25
],
[
0.1726585030555725,
0.345317006111145,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.924943923950195,
"b": 6.924943923950195,
"c": 5.450942039489746,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Gd3Ag
|
hard_negative
| false
| null | 0
| 0.126376
| 0.002434
| true
|
[
"metallic"
] | null |
mp-1185605
|
[
"Se",
"La"
] |
[
57,
57,
34,
34,
34,
34,
34,
34
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17361900210380554,
0.3472380042076111,
0.25
],
[
0.17361900210380554,
0.8263810276985168,
0.25
],
[
0.6527619957923889,
0.8263810276985168,
0.25
],
[
0.8263810276985168,
0.6527619957923889,
0.75
],
[
0.8263810276985168,
0.17361900210380554,
0.75
],
[
0.3472380042076111,
0.17361900210380554,
0.75
]
] |
{
"a": 6.1015400886535645,
"b": 6.1015400886535645,
"c": 6.052321910858154,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaSe3
|
hard_negative
| false
| null | 0
| 0.141983
| -1.376879
| true
|
[
"metallic"
] | null |
mp-1185630
|
[
"Mg",
"In"
] |
[
12,
12,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.33496975898742676,
0.16748487949371338,
0.75
],
[
0.8325151205062866,
0.6650302410125732,
0.75
],
[
0.8325151205062866,
0.16748487949371338,
0.75
],
[
0.16748487949371338,
0.8325151205062866,
0.25
],
[
0.16748487949371338,
0.33496975898742676,
0.25
],
[
0.6650302410125732,
0.8325151205062866,
0.25
]
] |
{
"a": 6.459753036499023,
"b": 6.459753036499023,
"c": 5.448324680328369,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgIn3
|
hard_negative
| false
| null | 0
| 0.047031
| 0.009025
| true
|
[
"metallic"
] | null |
mp-1185696
|
[
"Be",
"Mg"
] |
[
12,
12,
4,
4,
4,
4,
4,
4
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2632940113544464,
0.1316470056772232,
0.75
],
[
0.868353009223938,
0.736706018447876,
0.75
],
[
0.868353009223938,
0.1316470056772232,
0.75
],
[
0.1316470056772232,
0.868353009223938,
0.25
],
[
0.1316470056772232,
0.2632940113544464,
0.25
],
[
0.736706018447876,
0.868353009223938,
0.25
]
] |
{
"a": 5.467602252960205,
"b": 5.467602252960205,
"c": 3.6278910636901855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgBe3
|
hard_negative
| false
| null | 0
| 0.246431
| 0.246431
| true
|
[
"metallic"
] | null |
mp-1185697
|
[
"Mg",
"Bi"
] |
[
12,
12,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.34618398547172546,
0.17309199273586273,
0.75
],
[
0.8269079923629761,
0.6538159847259521,
0.75
],
[
0.8269079923629761,
0.17309199273586273,
0.75
],
[
0.17309199273586273,
0.8269079923629761,
0.25
],
[
0.17309199273586273,
0.34618398547172546,
0.25
],
[
0.6538159847259521,
0.8269079923629761,
0.25
]
] |
{
"a": 7.007229804992676,
"b": 7.007229804992676,
"c": 5.5840678215026855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgBi3
|
hard_negative
| false
| null | 0
| 0.111493
| 0.037049
| true
|
[
"metallic"
] | null |
mp-1185780
|
[
"C",
"Mg"
] |
[
12,
12,
12,
12,
12,
12,
6,
6
] | 8
| 2
|
[
[
0.42124301195144653,
0.21062150597572327,
0.75
],
[
0.7893785238265991,
0.21062150597572327,
0.75
],
[
0.7893785238265991,
0.5787569880485535,
0.75
],
[
0.21062150597572327,
0.42124301195144653,
0.25
],
[
0.21062150597572327,
0.7893785238265991,
0.25
],
[
0.5787569880485535,
0.7893785238265991,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.749444007873535,
"b": 7.749444007873535,
"c": 3.0870978832244873,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3C
|
hard_negative
| false
| null | 0
| 0.582026
| 0.582026
| true
|
[
"metallic"
] | null |
mp-1185783
|
[
"N",
"Mg"
] |
[
12,
12,
12,
12,
12,
12,
7,
7
] | 8
| 2
|
[
[
0.34245800971984863,
0.17122900485992432,
0.75
],
[
0.8287709951400757,
0.6575419902801514,
0.75
],
[
0.8287709951400757,
0.17122900485992432,
0.75
],
[
0.17122900485992432,
0.8287709951400757,
0.25
],
[
0.17122900485992432,
0.34245800971984863,
0.25
],
[
0.6575419902801514,
0.8287709951400757,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.622217655181885,
"b": 5.622217655181885,
"c": 4.73150110244751,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3N
|
hard_negative
| false
| null | 0
| 1.053854
| 0.464954
| true
|
[
"metallic"
] | null |
mp-1185784
|
[
"Mg",
"Hg"
] |
[
12,
12,
12,
12,
12,
12,
80,
80
] | 8
| 2
|
[
[
0.3364594876766205,
0.16822974383831024,
0.75
],
[
0.8317702412605286,
0.6635404825210571,
0.75
],
[
0.8317702412605286,
0.16822974383831024,
0.75
],
[
0.16822974383831024,
0.8317702412605286,
0.25
],
[
0.16822974383831024,
0.3364594876766205,
0.25
],
[
0.6635404825210571,
0.8317702412605286,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.248933792114258,
"b": 6.248933792114258,
"c": 4.86706018447876,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Hg
|
hard_negative
| false
| null | 0
| 0
| -0.132027
| true
|
[
"metallic"
] | null |
mp-1185785
|
[
"Mg",
"Os"
] |
[
12,
12,
12,
12,
12,
12,
76,
76
] | 8
| 2
|
[
[
0.3532480001449585,
0.17662400007247925,
0.75
],
[
0.8233759999275208,
0.6467519998550415,
0.75
],
[
0.8233759999275208,
0.17662400007247925,
0.75
],
[
0.17662400007247925,
0.8233759999275208,
0.25
],
[
0.17662400007247925,
0.3532480001449585,
0.25
],
[
0.6467519998550415,
0.8233759999275208,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.907756328582764,
"b": 5.907756328582764,
"c": 4.68057918548584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Os
|
hard_negative
| false
| null | 0
| 0.172711
| 0.094687
| true
|
[
"metallic"
] | null |
mp-1185787
|
[
"Mg",
"Pb"
] |
[
12,
12,
12,
12,
12,
12,
82,
82
] | 8
| 2
|
[
[
0.3283919095993042,
0.1641959547996521,
0.75
],
[
0.8358040452003479,
0.6716080904006958,
0.75
],
[
0.8358040452003479,
0.1641959547996521,
0.75
],
[
0.1641959547996521,
0.8358040452003479,
0.25
],
[
0.1641959547996521,
0.3283919095993042,
0.25
],
[
0.6716080904006958,
0.8358040452003479,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.343106269836426,
"b": 6.343106269836426,
"c": 5.349697589874268,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Pb
|
hard_negative
| false
| null | 0
| 0.012503
| -0.014777
| true
|
[
"metallic"
] | null |
mp-1185788
|
[
"Mg",
"Cr"
] |
[
12,
12,
12,
12,
12,
12,
24,
24
] | 8
| 2
|
[
[
0.3416000008583069,
0.17080000042915344,
0.75
],
[
0.829200029373169,
0.6583999991416931,
0.75
],
[
0.829200029373169,
0.17080000042915344,
0.75
],
[
0.17080000042915344,
0.829200029373169,
0.25
],
[
0.17080000042915344,
0.3416000008583069,
0.25
],
[
0.6583999991416931,
0.829200029373169,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.187002182006836,
"b": 6.187002182006836,
"c": 4.982183933258057,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Cr
|
hard_negative
| false
| null | 0
| 0.286628
| 0.286628
| true
|
[
"metallic"
] | null |
mp-1185789
|
[
"Mg",
"Fe"
] |
[
12,
12,
12,
12,
12,
12,
26,
26
] | 8
| 2
|
[
[
0.34602999687194824,
0.17301499843597412,
0.75
],
[
0.8269850015640259,
0.17301499843597412,
0.75
],
[
0.8269850015640259,
0.6539700031280518,
0.75
],
[
0.17301499843597412,
0.34602999687194824,
0.25
],
[
0.17301499843597412,
0.8269850015640259,
0.25
],
[
0.6539700031280518,
0.8269850015640259,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.929684162139893,
"b": 5.929684162139893,
"c": 4.8442769050598145,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Fe
|
hard_negative
| false
| null | 0
| 0.242228
| 0.242228
| true
|
[
"metallic"
] | null |
mp-1185794
|
[
"Mg",
"Re"
] |
[
12,
12,
12,
12,
12,
12,
75,
75
] | 8
| 2
|
[
[
0.34922999143600464,
0.17461499571800232,
0.75
],
[
0.8253849744796753,
0.6507700085639954,
0.75
],
[
0.8253849744796753,
0.17461499571800232,
0.75
],
[
0.17461499571800232,
0.8253849744796753,
0.25
],
[
0.17461499571800232,
0.34922999143600464,
0.25
],
[
0.6507700085639954,
0.8253849744796753,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.909661769866943,
"b": 5.909661769866943,
"c": 4.814781188964844,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Re
|
hard_negative
| false
| null | 0
| 0.435938
| 0.435938
| true
|
[
"metallic"
] | null |
mp-1185796
|
[
"Mg",
"Tc"
] |
[
12,
12,
12,
12,
12,
12,
43,
43
] | 8
| 2
|
[
[
0.3482150137424469,
0.17410750687122345,
0.75
],
[
0.8258925080299377,
0.6517850160598755,
0.75
],
[
0.8258925080299377,
0.17410750687122345,
0.75
],
[
0.17410750687122345,
0.8258925080299377,
0.25
],
[
0.17410750687122345,
0.3482150137424469,
0.25
],
[
0.6517850160598755,
0.8258925080299377,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.915659427642822,
"b": 5.915659427642822,
"c": 4.823955059051514,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Tc
|
hard_negative
| false
| null | 0
| 0.239333
| 0.239333
| true
|
[
"metallic"
] | null |
mp-1185799
|
[
"Mg",
"Pa"
] |
[
12,
12,
12,
12,
12,
12,
91,
91
] | 8
| 2
|
[
[
0.3271769881248474,
0.1635884940624237,
0.75
],
[
0.8364114761352539,
0.6728230118751526,
0.75
],
[
0.8364114761352539,
0.1635884940624237,
0.75
],
[
0.1635884940624237,
0.8364114761352539,
0.25
],
[
0.1635884940624237,
0.3271769881248474,
0.25
],
[
0.6728230118751526,
0.8364114761352539,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.626905918121338,
"b": 6.626905918121338,
"c": 5.146158218383789,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Pa
|
hard_negative
| false
| null | 0
| 0.342564
| 0.342564
| true
|
[
"metallic"
] | null |
mp-1185808
|
[
"Mg",
"V"
] |
[
12,
12,
12,
12,
12,
12,
23,
23
] | 8
| 2
|
[
[
0.34227898716926575,
0.17113949358463287,
0.75
],
[
0.8288605213165283,
0.6577209830284119,
0.75
],
[
0.8288605213165283,
0.17113949358463287,
0.75
],
[
0.17113949358463287,
0.8288605213165283,
0.25
],
[
0.17113949358463287,
0.34227898716926575,
0.25
],
[
0.6577209830284119,
0.8288605213165283,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.186490058898926,
"b": 6.186490058898926,
"c": 4.952310085296631,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3V
|
hard_negative
| false
| null | 0
| 0.335818
| 0.335818
| true
|
[
"metallic"
] | null |
mp-1185853
|
[
"Mg",
"Co"
] |
[
12,
12,
27,
27,
27,
27,
27,
27
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3187650144100189,
0.15938250720500946,
0.75
],
[
0.8406174778938293,
0.15938250720500946,
0.75
],
[
0.8406174778938293,
0.6812350153923035,
0.75
],
[
0.15938250720500946,
0.3187650144100189,
0.25
],
[
0.15938250720500946,
0.8406174778938293,
0.25
],
[
0.6812350153923035,
0.8406174778938293,
0.25
]
] |
{
"a": 5.214722156524658,
"b": 5.214722156524658,
"c": 4.1977858543396,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgCo3
|
hard_negative
| false
| null | 0
| 0.190543
| 0.190543
| true
|
[
"metallic"
] | null |
mp-1185868
|
[
"Mg",
"Ge"
] |
[
12,
12,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.32139599323272705,
0.16069799661636353,
0.75
],
[
0.8393020033836365,
0.16069799661636353,
0.75
],
[
0.8393020033836365,
0.678604006767273,
0.75
],
[
0.16069799661636353,
0.32139599323272705,
0.25
],
[
0.16069799661636353,
0.8393020033836365,
0.25
],
[
0.678604006767273,
0.8393020033836365,
0.25
]
] |
{
"a": 5.9351582527160645,
"b": 5.9351582527160645,
"c": 5.083528995513916,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgGe3
|
hard_negative
| false
| null | 0
| 0.222222
| 0.093261
| true
|
[
"metallic"
] | null |
mp-1185906
|
[
"Mg",
"I"
] |
[
12,
12,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.21683309972286224,
0.4336661994457245,
0.25
],
[
0.21683309972286224,
0.7831668853759766,
0.25
],
[
0.5663337707519531,
0.7831668853759766,
0.25
],
[
0.4336661994457245,
0.21683309972286224,
0.75
],
[
0.7831668853759766,
0.21683309972286224,
0.75
],
[
0.7831668853759766,
0.5663337707519531,
0.75
]
] |
{
"a": 11.679425239562988,
"b": 11.679425239562988,
"c": 3.4869327545166016,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgI3
|
hard_negative
| false
| null | 0
| 0.106825
| -0.871009
| true
|
[
"halide",
"metallic"
] | null |
mp-1185907
|
[
"Mg",
"Ni"
] |
[
12,
12,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.31946301460266113,
0.15973150730133057,
0.75
],
[
0.8402684926986694,
0.6805369853973389,
0.75
],
[
0.8402684926986694,
0.15973150730133057,
0.75
],
[
0.15973150730133057,
0.8402684926986694,
0.25
],
[
0.15973150730133057,
0.31946301460266113,
0.25
],
[
0.6805369853973389,
0.8402684926986694,
0.25
]
] |
{
"a": 5.203804016113281,
"b": 5.203804016113281,
"c": 4.161533832550049,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgNi3
|
hard_negative
| false
| null | 0
| 0.094736
| -0.063126
| true
|
[
"metallic"
] | null |
mp-1185910
|
[
"Mg",
"Os"
] |
[
12,
12,
76,
76,
76,
76,
76,
76
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.33991000056266785,
0.16995500028133392,
0.75
],
[
0.8300449848175049,
0.6600900292396545,
0.75
],
[
0.8300449848175049,
0.16995500028133392,
0.75
],
[
0.16995500028133392,
0.8300449848175049,
0.25
],
[
0.16995500028133392,
0.33991000056266785,
0.25
],
[
0.6600900292396545,
0.8300449848175049,
0.25
]
] |
{
"a": 5.538010120391846,
"b": 5.538010120391846,
"c": 4.424961090087891,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgOs3
|
hard_negative
| false
| null | 0
| 0.396596
| 0.344579
| true
|
[
"metallic"
] | null |
mp-1185930
|
[
"Mn",
"Sb"
] |
[
25,
25,
25,
25,
25,
25,
51,
51
] | 8
| 2
|
[
[
0.30591198801994324,
0.15295599400997162,
0.75
],
[
0.8470439910888672,
0.15295599400997162,
0.75
],
[
0.8470439910888672,
0.6940879821777344,
0.75
],
[
0.6940879821777344,
0.8470439910888672,
0.25
],
[
0.15295599400997162,
0.8470439910888672,
0.25
],
[
0.15295599400997162,
0.30591198801994324,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.4141058921813965,
"b": 5.4141058921813965,
"c": 4.344706058502197,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mn3Sb
|
hard_negative
| false
| null | 0
| 0.107678
| -0.05388
| true
|
[
"metallic"
] | null |
mp-1185931
|
[
"Mn",
"Pt"
] |
[
25,
25,
25,
25,
25,
25,
78,
78
] | 8
| 2
|
[
[
0.15111349523067474,
0.3022269904613495,
0.25
],
[
0.6977729797363281,
0.8488864898681641,
0.25
],
[
0.15111349523067474,
0.8488864898681641,
0.25
],
[
0.8488864898681641,
0.6977729797363281,
0.75
],
[
0.3022269904613495,
0.15111349523067474,
0.75
],
[
0.8488864898681641,
0.15111349523067474,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.229389190673828,
"b": 5.229389190673828,
"c": 4.050710201263428,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mn3Pt
|
hard_negative
| false
| null | 0
| 0.010748
| -0.162353
| true
|
[
"metallic"
] | null |
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