mp_id
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38
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10
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listlengths 1
200
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200
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200
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dict | spacegroup_number
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230
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bool 2
classes | num_li_atoms
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104
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9.71
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8.99
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-570938
|
[
"B",
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|
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}
| 194
|
B5W2
|
hard_negative
| false
| null | 0
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|
[
"metallic"
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mp-570953
|
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{
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| 194
|
HoGa3
|
hard_negative
| false
| null | 0
| 0.020662
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| true
|
[
"metallic"
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mp-570960
|
[
"Hf",
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[
72,
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|
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| 194
|
HfOs2
|
hard_negative
| false
| null | 0
| 0.104839
| -0.459103
| true
|
[
"metallic"
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mp-570963
|
[
"Cr",
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[
73,
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|
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| 194
|
TaCr2
|
hard_negative
| false
| null | 0
| 0.07452
| 0.07452
| true
|
[
"metallic"
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mp-571003
|
[
"C",
"Na"
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| 194
|
NaC64
|
hard_negative
| false
| null | 0
| 0.013845
| 0.013845
| true
|
[
"metallic"
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mp-571365
|
[
"Co",
"Sn"
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[
27,
27,
27,
27,
50,
50
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| 194
|
Co2Sn
|
hard_negative
| false
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| 0.221608
| 0.157688
| true
|
[
"metallic"
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mp-571501
|
[
"Zn",
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] |
{
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"alpha": 90,
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"gamma": 120
}
| 194
|
Pr13Zn58
|
hard_negative
| false
| null | 0
| 0
| -0.319956
| true
|
[
"metallic"
] | null |
mp-571512
|
[
"Te",
"Pt"
] |
[
52,
52,
78,
78
] | 4
| 2
|
[
[
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0.6666666865348816,
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[
0,
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0.5
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[
0,
0,
0
]
] |
{
"a": 4.262879848480225,
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"c": 5.661770820617676,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TePt
|
hard_negative
| false
| null | 0
| 0.138289
| -0.262728
| true
|
[
"metallic"
] | null |
mp-571557
|
[
"V",
"Ga"
] |
[
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23,
23,
23,
23,
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23,
23,
23,
23,
23,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 22
| 2
|
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mp-579628
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Y13Cd58
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hard_negative
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mp-583266
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MgZn
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hard_negative
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[
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mp-594
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[
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NiS
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hard_negative
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[
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mp-601223
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BN
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hard_negative
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mp-602
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[
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Te2Mo
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mp-610
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MnAs
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mp-636316
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EuIn2
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mp-638079
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Gd2In
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mp-647
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NbS
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hard_negative
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mp-662
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NiSe
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hard_negative
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mp-680401
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[
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[
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{
"a": 8.991990089416504,
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"c": 26.34572410583496,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
U2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.064824
| true
|
[
"metallic"
] | null |
mp-680531
|
[
"Ca",
"Zn"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 2
|
[
[
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[
0.5313040018081665,
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[
0,
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] |
{
"a": 9.120916366577148,
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"c": 9.762361526489258,
"alpha": 90,
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"gamma": 120
}
| 194
|
CaZn3
|
hard_negative
| false
| null | 0
| 0.257333
| -0.008091
| true
|
[
"metallic"
] | null |
mp-680564
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
12,
12,
12,
12,
12,
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12,
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12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 38
| 2
|
[
[
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[
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[
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[
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[
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[
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[
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[
0.5,
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0
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[
0,
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]
] |
{
"a": 10.318984031677246,
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"c": 10.156516075134277,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce2Mg17
|
hard_negative
| false
| null | 0
| 0.033791
| -0.004786
| true
|
[
"metallic"
] | null |
mp-680606
|
[
"Co",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36
| 2
|
[
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
0,
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[
0.8343595266342163,
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[
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[
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[
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[
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[
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[
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[
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[
0,
0,
0
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[
0.3333333432674408,
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] |
{
"a": 4.969843864440918,
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"c": 24.89805030822754,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Th2Co7
|
hard_negative
| false
| null | 0
| 0.037336
| -0.074933
| true
|
[
"metallic"
] | null |
mp-685136
|
[
"F",
"Bi"
] |
[
83,
83,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.75
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[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.078964002430439
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[
0.6666666865348816,
0.3333333432674408,
0.4210360050201416
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[
0.3333333432674408,
0.6666666865348816,
0.5789639949798584
],
[
0.3333333432674408,
0.6666666865348816,
0.9210360050201416
]
] |
{
"a": 4.123933792114258,
"b": 4.123933792114258,
"c": 7.028042793273926,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BiF3
|
general_inorganic
| false
| null | 5.0744
| 0.071401
| -2.550125
| false
|
[
"halide"
] | null |
mp-6912
|
[
"Mn",
"Sb"
] |
[
25,
25,
25,
25,
51,
51
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
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0.75
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[
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0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.527506351470947,
"b": 4.527506351470947,
"c": 5.491963863372803,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mn2Sb
|
hard_negative
| false
| null | 0
| 0.22938
| 0.01397
| true
|
[
"metallic"
] | null |
mp-696572
|
[
"P",
"Ti"
] |
[
22,
22,
15,
15
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 4.233910083770752,
"b": 4.233910083770752,
"c": 4.87092399597168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiP
|
hard_negative
| false
| null | 0
| 0.280598
| -1.007463
| true
|
[
"metallic"
] | null |
mp-6977
|
[
"Be",
"N"
] |
[
4,
4,
4,
4,
4,
4,
7,
7,
7,
7
] | 10
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.07848597317934036
],
[
0.6666666865348816,
0.3333333432674408,
0.5784859657287598
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[
0.6666666865348816,
0.3333333432674408,
0.9215140342712402
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[
0.3333333432674408,
0.6666666865348816,
0.42151403427124023
],
[
0,
0,
0.25
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[
0,
0,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 2.841679334640503,
"b": 2.841679334640503,
"c": 9.746841430664062,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Be3N2
|
general_inorganic
| false
| null | 3.3284
| 0.031514
| -1.185839
| false
| null | null |
mp-7087
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9375559687614441
],
[
0.3333333432674408,
0.6666666865348816,
0.4375559389591217
],
[
0.3333333432674408,
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0.0624440498650074
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[
0.6666666865348816,
0.3333333432674408,
0.5624440312385559
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[
0,
0.5,
0
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[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 5.232812881469727,
"b": 5.232812881469727,
"c": 8.539823532104492,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SiO2
|
general_inorganic
| false
| null | 5.3645
| 0.019207
| -3.253624
| false
|
[
"oxide",
"silicate"
] | null |
mp-736
|
[
"Li",
"P"
] |
[
3,
3,
3,
3,
3,
3,
15,
15
] | 8
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
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[
0.6666666865348816,
0.3333333432674408,
0.08360181003808975
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[
0.6666666865348816,
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0.41639819741249084
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.219273567199707,
"b": 4.219273567199707,
"c": 7.547057628631592,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3P
|
electrolyte_relevant
| true
| 6
| 0.6996
| 0
| -0.809361
| false
|
[
"li",
"electrolyte_candidate"
] | null |
mp-739
|
[
"P",
"Ti"
] |
[
22,
22,
22,
22,
15,
15,
15,
15
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.383484810590744
],
[
0.6666666865348816,
0.3333333432674408,
0.8834848403930664
],
[
0.6666666865348816,
0.3333333432674408,
0.6165151596069336
],
[
0.3333333432674408,
0.6666666865348816,
0.11651518195867538
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.499143600463867,
"b": 3.499143600463867,
"c": 11.681839942932129,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiP
|
hard_negative
| false
| null | 0
| 0
| -1.288061
| true
|
[
"metallic"
] | null |
mp-754197
|
[
"O",
"Nd"
] |
[
60,
60,
8,
8
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.559375524520874,
"b": 3.559375524520874,
"c": 5.974912166595459,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NdO
|
hard_negative
| false
| null | 0
| 0.105419
| -3.04587
| true
|
[
"oxide",
"metallic"
] | null |
mp-754282
|
[
"O",
"Sr"
] |
[
38,
38,
8,
8
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.553287982940674,
"b": 3.553287982940674,
"c": 6.21730375289917,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrO
|
general_inorganic
| false
| null | 2.9393
| 0.092605
| -2.983019
| false
|
[
"oxide"
] | null |
mp-754333
|
[
"O",
"Ti"
] |
[
22,
22,
8,
8
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 2.8516080379486084,
"b": 2.8516080379486084,
"c": 5.567502975463867,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiO
|
hard_negative
| false
| null | 0
| 0.132331
| -2.775626
| true
|
[
"oxide",
"metallic"
] | null |
mp-755189
|
[
"O",
"Fe"
] |
[
26,
26,
8,
8
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 3.0670700073242188,
"b": 3.0670700073242188,
"c": 5.274655818939209,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
FeO
|
general_inorganic
| false
| null | 1.0366
| 0.113487
| -1.368033
| false
|
[
"oxide"
] | null |
mp-757
|
[
"Li",
"As"
] |
[
3,
3,
3,
3,
3,
3,
33,
33
] | 8
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5852149724960327
],
[
0.6666666865348816,
0.3333333432674408,
0.0852150022983551
],
[
0.6666666865348816,
0.3333333432674408,
0.4147849977016449
],
[
0.3333333432674408,
0.6666666865348816,
0.9147850275039673
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.3414716720581055,
"b": 4.3414716720581055,
"c": 7.745608806610107,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3As
|
general_inorganic
| true
| 6
| 0.6365
| 0
| -0.841233
| false
|
[
"li"
] | null |
mp-7759
|
[
"Sn",
"Ba"
] |
[
56,
56,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.27318331599235535,
0.13659165799617767,
0.25
],
[
0.13659165799617767,
0.27318331599235535,
0.75
],
[
0.13659165799617767,
0.8634083271026611,
0.75
],
[
0.8634083271026611,
0.13659165799617767,
0.25
],
[
0.8634083271026611,
0.7268166542053223,
0.25
],
[
0.7268166542053223,
0.8634083271026611,
0.75
]
] |
{
"a": 7.347911834716797,
"b": 7.347911834716797,
"c": 5.649844646453857,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaSn3
|
hard_negative
| false
| null | 0
| 0
| -0.443172
| true
|
[
"metallic"
] | null |
mp-7821
|
[
"V",
"Sb"
] |
[
23,
23,
51,
51
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.1400580406188965,
"b": 4.1400580406188965,
"c": 5.590919017791748,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VSb
|
hard_negative
| false
| null | 0
| 0.11946
| -0.056041
| true
|
[
"metallic"
] | null |
mp-7839
|
[
"B",
"Re"
] |
[
75,
75,
5,
5,
5,
5,
5,
5
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.05634734034538269
],
[
0.3333333432674408,
0.6666666865348816,
0.5563473105430603
],
[
0.3333333432674408,
0.6666666865348816,
0.9436526894569397
],
[
0.6666666865348816,
0.3333333432674408,
0.4436526596546173
]
] |
{
"a": 3.1294240951538086,
"b": 3.1294240951538086,
"c": 7.5979084968566895,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ReB3
|
hard_negative
| false
| null | 0
| 1.150763
| 0.814264
| true
|
[
"metallic"
] | null |
mp-786
|
[
"Mn",
"Sb"
] |
[
25,
25,
51,
51
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.153700828552246,
"b": 4.153700828552246,
"c": 5.787796497344971,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnSb
|
hard_negative
| false
| null | 0
| 0
| -0.303588
| true
|
[
"metallic"
] | null |
mp-788
|
[
"Co",
"Te"
] |
[
27,
27,
52,
52
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.9092116355895996,
"b": 3.9092116355895996,
"c": 5.303517818450928,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CoTe
|
hard_negative
| false
| null | 0
| 0.090381
| -0.048279
| true
|
[
"metallic"
] | null |
mp-7897
|
[
"P",
"K"
] |
[
19,
19,
19,
19,
19,
19,
15,
15
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5811405777931213
],
[
0.6666666865348816,
0.3333333432674408,
0.08114057779312134
],
[
0.6666666865348816,
0.3333333432674408,
0.41885942220687866
],
[
0.3333333432674408,
0.6666666865348816,
0.9188594222068787
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.6740264892578125,
"b": 5.6740264892578125,
"c": 10.02199935913086,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3P
|
general_inorganic
| false
| null | 0.2117
| 0
| -0.335067
| false
| null | null |
mp-7898
|
[
"As",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
33,
33
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5804009437561035
],
[
0.6666666865348816,
0.3333333432674408,
0.08040092885494232
],
[
0.6666666865348816,
0.3333333432674408,
0.4195990562438965
],
[
0.3333333432674408,
0.6666666865348816,
0.9195990562438965
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 6.080948352813721,
"b": 6.080948352813721,
"c": 10.7327241897583,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3As
|
hard_negative
| false
| null | 0
| 0
| -0.246091
| true
|
[
"metallic"
] | null |
mp-794
|
[
"Cr",
"Te"
] |
[
24,
24,
52,
52
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.136828422546387,
"b": 4.136828422546387,
"c": 6.329065799713135,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CrTe
|
hard_negative
| false
| null | 0
| 0.141852
| -0.246066
| true
|
[
"metallic"
] | null |
mp-7955
|
[
"Li",
"Sb"
] |
[
3,
3,
3,
3,
3,
3,
51,
51
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9126306772232056
],
[
0.6666666865348816,
0.3333333432674408,
0.41263067722320557
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5873693227767944
],
[
0.6666666865348816,
0.3333333432674408,
0.08736933022737503
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.672318458557129,
"b": 4.672318458557129,
"c": 8.3031587600708,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Sb
|
general_inorganic
| true
| 6
| 0.4833
| 0
| -0.752113
| false
|
[
"li"
] | null |
mp-8033
|
[
"F",
"Pu"
] |
[
94,
94,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.4206753373146057
],
[
0.6666666865348816,
0.3333333432674408,
0.07932467013597488
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.9206753373146057
],
[
0.3333333432674408,
0.6666666865348816,
0.5793246626853943
]
] |
{
"a": 4.095424652099609,
"b": 4.095424652099609,
"c": 7.158965110778809,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PuF3
|
hard_negative
| false
| null | 0
| 0
| -4.190149
| true
|
[
"halide",
"metallic"
] | null |
mp-810
|
[
"Ni",
"Sb"
] |
[
28,
28,
51,
51
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.9296698570251465,
"b": 3.9296698570251465,
"c": 5.11618709564209,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NiSb
|
hard_negative
| false
| null | 0
| 0
| -0.254225
| true
|
[
"metallic"
] | null |
mp-8354
|
[
"F",
"La"
] |
[
57,
57,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.9200284481048584
],
[
0.6666666865348816,
0.3333333432674408,
0.4200284481048584
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5799715518951416
],
[
0.6666666865348816,
0.3333333432674408,
0.07997153699398041
]
] |
{
"a": 4.149856090545654,
"b": 4.149856090545654,
"c": 7.326495170593262,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaF3
|
general_inorganic
| false
| null | 5.761
| 0.018806
| -4.489463
| false
|
[
"halide"
] | null |
mp-8374
|
[
"Na",
"S"
] |
[
11,
11,
11,
11,
16,
16
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.663534164428711,
"b": 4.663534164428711,
"c": 6.635980129241943,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Na2S
|
general_inorganic
| false
| null | 1.681
| 0.103135
| -1.16611
| false
|
[
"sulfide"
] | null |
mp-849079
|
[
"S",
"Ni"
] |
[
28,
28,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.6426630020141602
],
[
0.3333333432674408,
0.6666666865348816,
0.8573369979858398
],
[
0.6666666865348816,
0.3333333432674408,
0.14266300201416016
],
[
0.6666666865348816,
0.3333333432674408,
0.35733699798583984
]
] |
{
"a": 3.5162580013275146,
"b": 3.5162580013275146,
"c": 9.984633445739746,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NiS2
|
hard_negative
| false
| null | 0
| 0.191877
| -0.399649
| true
|
[
"sulfide",
"metallic"
] | null |
mp-8511
|
[
"F",
"P"
] |
[
15,
15,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.82962566614151,
0.6592513918876648,
0.75
],
[
0.1703743189573288,
0.82962566614151,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.514945924282074
],
[
0.6666666865348816,
0.3333333432674408,
0.014945929870009422
],
[
0.6666666865348816,
0.3333333432674408,
0.485054075717926
],
[
0.3333333432674408,
0.6666666865348816,
0.985054075717926
],
[
0.1703743189573288,
0.3407486379146576,
0.25
],
[
0.82962566614151,
0.1703743189573288,
0.75
],
[
0.3407486379146576,
0.1703743189573288,
0.75
],
[
0.6592513918876648,
0.82962566614151,
0.25
]
] |
{
"a": 5.4466447830200195,
"b": 5.4466447830200195,
"c": 6.024895191192627,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PF5
|
general_inorganic
| false
| null | 7.1089
| 0
| -2.726832
| false
|
[
"halide"
] | null |
mp-861487
|
[
"Pr",
"Hg"
] |
[
59,
59,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16109435260295868,
0.32218870520591736,
0.25
],
[
0.6778112649917603,
0.8389056324958801,
0.25
],
[
0.16109435260295868,
0.8389056324958801,
0.25
],
[
0.8389056324958801,
0.6778112649917603,
0.75
],
[
0.32218870520591736,
0.16109435260295868,
0.75
],
[
0.8389056324958801,
0.16109435260295868,
0.75
]
] |
{
"a": 6.819126605987549,
"b": 6.819126605987549,
"c": 5.0193634033203125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrHg3
|
hard_negative
| false
| null | 0
| 0
| -0.463145
| true
|
[
"metallic"
] | null |
mp-861511
|
[
"P",
"Pu"
] |
[
94,
94,
15,
15,
15,
15,
15,
15
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.39134499430656433,
0.19567249715328217,
0.75
],
[
0.8043274879455566,
0.19567249715328217,
0.75
],
[
0.8043274879455566,
0.6086549758911133,
0.75
],
[
0.6086549758911133,
0.8043274879455566,
0.25
],
[
0.19567249715328217,
0.8043274879455566,
0.25
],
[
0.19567249715328217,
0.39134499430656433,
0.25
]
] |
{
"a": 5.579649925231934,
"b": 5.579649925231934,
"c": 5.360857009887695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PuP3
|
hard_negative
| false
| null | 0
| 0.049005
| -0.721506
| true
|
[
"metallic"
] | null |
mp-861592
|
[
"Au",
"Pu"
] |
[
94,
94,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1552775651216507,
0.3105551302433014,
0.25
],
[
0.689444899559021,
0.8447224497795105,
0.25
],
[
0.1552775651216507,
0.8447224497795105,
0.25
],
[
0.8447224497795105,
0.689444899559021,
0.75
],
[
0.3105551302433014,
0.1552775651216507,
0.75
],
[
0.8447224497795105,
0.1552775651216507,
0.75
]
] |
{
"a": 6.469748497009277,
"b": 6.469748497009277,
"c": 4.707431793212891,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PuAu3
|
hard_negative
| false
| null | 0
| 0
| -0.562856
| true
|
[
"metallic"
] | null |
mp-861610
|
[
"Tc",
"Pd"
] |
[
43,
43,
43,
43,
43,
43,
46,
46
] | 8
| 2
|
[
[
0.842451810836792,
0.15754817426204681,
0.75
],
[
0.31509634852409363,
0.15754817426204681,
0.75
],
[
0.842451810836792,
0.6849036812782288,
0.75
],
[
0.15754817426204681,
0.842451810836792,
0.25
],
[
0.6849036812782288,
0.842451810836792,
0.25
],
[
0.15754817426204681,
0.31509634852409363,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.4995436668396,
"b": 5.4995436668396,
"c": 4.370565891265869,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tc3Pd
|
hard_negative
| false
| null | 0
| 0
| -0.089701
| true
|
[
"metallic"
] | null |
mp-861626
|
[
"Tc",
"Rh"
] |
[
43,
43,
43,
43,
43,
43,
45,
45
] | 8
| 2
|
[
[
0.15962441265583038,
0.31924882531166077,
0.25
],
[
0.6807511448860168,
0.8403756022453308,
0.25
],
[
0.15962441265583038,
0.8403756022453308,
0.25
],
[
0.8403756022453308,
0.6807511448860168,
0.75
],
[
0.31924882531166077,
0.15962441265583038,
0.75
],
[
0.8403756022453308,
0.15962441265583038,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.483424663543701,
"b": 5.483424663543701,
"c": 4.325654983520508,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tc3Rh
|
hard_negative
| false
| null | 0
| 0
| -0.181402
| true
|
[
"metallic"
] | null |
mp-861630
|
[
"Tc",
"Ru"
] |
[
43,
43,
43,
43,
43,
43,
44,
44
] | 8
| 2
|
[
[
0.1640201210975647,
0.3280402421951294,
0.25
],
[
0.6719597578048706,
0.8359798789024353,
0.25
],
[
0.1640201210975647,
0.8359798789024353,
0.25
],
[
0.8359798789024353,
0.6719597578048706,
0.75
],
[
0.3280402421951294,
0.1640201210975647,
0.75
],
[
0.8359798789024353,
0.1640201210975647,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.475523948669434,
"b": 5.475523948669434,
"c": 4.330313205718994,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tc3Ru
|
hard_negative
| false
| null | 0
| 0
| -0.056914
| true
|
[
"metallic"
] | null |
mp-861867
|
[
"I",
"Ac"
] |
[
89,
89,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.20505373179912567,
0.41010746359825134,
0.25
],
[
0.5898925065994263,
0.7949462532997131,
0.25
],
[
0.20505373179912567,
0.7949462532997131,
0.25
],
[
0.7949462532997131,
0.5898925065994263,
0.75
],
[
0.41010746359825134,
0.20505373179912567,
0.75
],
[
0.7949462532997131,
0.20505373179912567,
0.75
]
] |
{
"a": 11.036219596862793,
"b": 11.036219596862793,
"c": 4.414440155029297,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcI3
|
general_inorganic
| false
| null | 2.5892
| 0
| -1.801003
| false
|
[
"halide"
] | null |
mp-861889
|
[
"Sc",
"Tc"
] |
[
21,
21,
21,
21,
21,
21,
43,
43
] | 8
| 2
|
[
[
0.1718980222940445,
0.343796044588089,
0.25
],
[
0.6562039256095886,
0.8281019926071167,
0.25
],
[
0.1718980222940445,
0.8281019926071167,
0.25
],
[
0.8281019926071167,
0.6562039256095886,
0.75
],
[
0.343796044588089,
0.1718980222940445,
0.75
],
[
0.8281019926071167,
0.1718980222940445,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.2464447021484375,
"b": 6.2464447021484375,
"c": 4.744814872741699,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc3Tc
|
hard_negative
| false
| null | 0
| 0.044152
| -0.070236
| true
|
[
"metallic"
] | null |
mp-861910
|
[
"Sc",
"Hg"
] |
[
21,
21,
21,
21,
21,
21,
80,
80
] | 8
| 2
|
[
[
0.17039115726947784,
0.3407823145389557,
0.25
],
[
0.6592176556587219,
0.8296088576316833,
0.25
],
[
0.17039115726947784,
0.8296088576316833,
0.25
],
[
0.8296088576316833,
0.6592176556587219,
0.75
],
[
0.3407823145389557,
0.17039115726947784,
0.75
],
[
0.8296088576316833,
0.17039115726947784,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.2881855964660645,
"b": 6.2881855964660645,
"c": 5.212945461273193,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc3Hg
|
hard_negative
| false
| null | 0
| 0
| -0.270864
| true
|
[
"metallic"
] | null |
mp-861943
|
[
"B",
"Pt"
] |
[
5,
5,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3948189914226532,
0.1974094957113266,
0.75
],
[
0.8025904893875122,
0.1974094957113266,
0.75
],
[
0.8025904893875122,
0.6051809787750244,
0.75
],
[
0.6051809787750244,
0.8025904893875122,
0.25
],
[
0.1974094957113266,
0.8025904893875122,
0.25
],
[
0.1974094957113266,
0.3948189914226532,
0.25
]
] |
{
"a": 7.1572418212890625,
"b": 7.1572418212890625,
"c": 2.7552459239959717,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BPt3
|
hard_negative
| false
| null | 0
| 0.112992
| -0.040951
| true
|
[
"metallic"
] | null |
mp-862259
|
[
"Al",
"Sc"
] |
[
21,
21,
21,
21,
21,
21,
13,
13
] | 8
| 2
|
[
[
0.8288030028343201,
0.17119698226451874,
0.75
],
[
0.3423939645290375,
0.17119698226451874,
0.75
],
[
0.8288030028343201,
0.6576060652732849,
0.75
],
[
0.17119698226451874,
0.8288030028343201,
0.25
],
[
0.6576060652732849,
0.8288030028343201,
0.25
],
[
0.17119698226451874,
0.3423939645290375,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.31201171875,
"b": 6.31201171875,
"c": 5.079702854156494,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc3Al
|
hard_negative
| false
| null | 0
| 0
| -0.288817
| true
|
[
"metallic"
] | null |
mp-862260
|
[
"Sc",
"Zn"
] |
[
21,
21,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.8426685333251953,
0.6853370666503906,
0.75
],
[
0.314662903547287,
0.1573314517736435,
0.75
],
[
0.1573314517736435,
0.314662903547287,
0.25
],
[
0.6853370666503906,
0.8426685333251953,
0.25
],
[
0.1573314517736435,
0.8426685333251953,
0.25
],
[
0.8426685333251953,
0.1573314517736435,
0.75
]
] |
{
"a": 5.8655009269714355,
"b": 5.8655009269714355,
"c": 4.333106994628906,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScZn3
|
hard_negative
| false
| null | 0
| 0
| -0.313134
| true
|
[
"metallic"
] | null |
mp-862289
|
[
"Hg",
"Ac"
] |
[
89,
89,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15385548770427704,
0.3077109754085541,
0.25
],
[
0.6922889947891235,
0.8461444973945618,
0.25
],
[
0.15385548770427704,
0.8461444973945618,
0.25
],
[
0.8461444973945618,
0.6922889947891235,
0.75
],
[
0.3077109754085541,
0.15385548770427704,
0.75
],
[
0.8461444973945618,
0.15385548770427704,
0.75
]
] |
{
"a": 7.129526138305664,
"b": 7.129526138305664,
"c": 5.087155342102051,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcHg3
|
hard_negative
| false
| null | 0
| 0
| -0.477239
| true
|
[
"metallic"
] | null |
mp-862332
|
[
"La",
"Hg"
] |
[
57,
57,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8401699662208557,
0.1598300039768219,
0.75
],
[
0.3196600079536438,
0.1598300039768219,
0.75
],
[
0.8401699662208557,
0.6803399920463562,
0.75
],
[
0.1598300039768219,
0.8401699662208557,
0.25
],
[
0.6803399920463562,
0.8401699662208557,
0.25
],
[
0.1598300039768219,
0.3196600079536438,
0.25
]
] |
{
"a": 6.915007591247559,
"b": 6.915007591247559,
"c": 5.033937454223633,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaHg3
|
hard_negative
| false
| null | 0
| 0
| -0.499076
| true
|
[
"metallic"
] | null |
mp-862586
|
[
"Pd",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
46,
46
] | 8
| 2
|
[
[
0.8403573036193848,
0.15964268147945404,
0.75
],
[
0.3192853629589081,
0.15964268147945404,
0.75
],
[
0.8403573036193848,
0.6807146072387695,
0.75
],
[
0.15964268147945404,
0.8403573036193848,
0.25
],
[
0.6807146072387695,
0.8403573036193848,
0.25
],
[
0.15964268147945404,
0.3192853629589081,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.540338039398193,
"b": 5.540338039398193,
"c": 4.4159674644470215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3Pd
|
hard_negative
| false
| null | 0
| 0
| -0.057447
| true
|
[
"metallic"
] | null |
mp-862589
|
[
"Re",
"Pt"
] |
[
75,
75,
75,
75,
75,
75,
78,
78
] | 8
| 2
|
[
[
0.1588309407234192,
0.3176618814468384,
0.25
],
[
0.6823381185531616,
0.8411690592765808,
0.25
],
[
0.1588309407234192,
0.8411690592765808,
0.25
],
[
0.8411690592765808,
0.6823381185531616,
0.75
],
[
0.3176618814468384,
0.1588309407234192,
0.75
],
[
0.8411690592765808,
0.1588309407234192,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.564075469970703,
"b": 5.564075469970703,
"c": 4.413067817687988,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3Pt
|
hard_negative
| false
| null | 0
| 0
| -0.261059
| true
|
[
"metallic"
] | null |
mp-862604
|
[
"Ni",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
28,
28
] | 8
| 2
|
[
[
0.8339250683784485,
0.1660749465227127,
0.75
],
[
0.3321498930454254,
0.1660749465227127,
0.75
],
[
0.8339250683784485,
0.667850136756897,
0.75
],
[
0.1660749465227127,
0.8339250683784485,
0.25
],
[
0.667850136756897,
0.8339250683784485,
0.25
],
[
0.1660749465227127,
0.3321498930454254,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.38807487487793,
"b": 5.38807487487793,
"c": 4.3524603843688965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3Ni
|
hard_negative
| false
| null | 0
| 0
| -0.108916
| true
|
[
"metallic"
] | null |
mp-862617
|
[
"Al",
"Ac"
] |
[
89,
89,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12916553020477295,
0.2583310604095459,
0.25
],
[
0.7416689395904541,
0.870834469795227,
0.25
],
[
0.12916553020477295,
0.870834469795227,
0.25
],
[
0.870834469795227,
0.7416689395904541,
0.75
],
[
0.2583310604095459,
0.12916553020477295,
0.75
],
[
0.870834469795227,
0.12916553020477295,
0.75
]
] |
{
"a": 6.980687141418457,
"b": 6.980687141418457,
"c": 4.651583671569824,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcAl3
|
hard_negative
| false
| null | 0
| 0
| -0.408916
| true
|
[
"metallic"
] | null |
mp-862620
|
[
"Ru",
"Ir"
] |
[
77,
77,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16581253707408905,
0.3316250741481781,
0.25
],
[
0.6683748960494995,
0.8341874480247498,
0.25
],
[
0.16581253707408905,
0.8341874480247498,
0.25
],
[
0.8341874480247498,
0.6683748960494995,
0.75
],
[
0.3316250741481781,
0.16581253707408905,
0.75
],
[
0.8341874480247498,
0.16581253707408905,
0.75
]
] |
{
"a": 5.424600601196289,
"b": 5.424600601196289,
"c": 4.307989120483398,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
IrRu3
|
hard_negative
| false
| null | 0
| 0
| -0.064791
| true
|
[
"metallic"
] | null |
mp-862630
|
[
"Ru",
"Re"
] |
[
75,
75,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33513912558555603,
0.16756956279277802,
0.75
],
[
0.8324304223060608,
0.16756956279277802,
0.75
],
[
0.8324304223060608,
0.6648609042167664,
0.75
],
[
0.6648609042167664,
0.8324304223060608,
0.25
],
[
0.16756956279277802,
0.8324304223060608,
0.25
],
[
0.16756956279277802,
0.33513912558555603,
0.25
]
] |
{
"a": 5.4497246742248535,
"b": 5.4497246742248535,
"c": 4.302626609802246,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ReRu3
|
hard_negative
| false
| null | 0
| 0
| -0.087014
| true
|
[
"metallic"
] | null |
mp-862655
|
[
"Ru",
"W"
] |
[
44,
44,
44,
44,
44,
44,
74,
74
] | 8
| 2
|
[
[
0.1663179099559784,
0.3326358199119568,
0.25
],
[
0.6673641800880432,
0.8336820602416992,
0.25
],
[
0.1663179099559784,
0.8336820602416992,
0.25
],
[
0.8336820602416992,
0.6673641800880432,
0.75
],
[
0.3326358199119568,
0.1663179099559784,
0.75
],
[
0.8336820602416992,
0.1663179099559784,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.47147798538208,
"b": 5.47147798538208,
"c": 4.354121685028076,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ru3W
|
hard_negative
| false
| null | 0
| 0
| -0.043662
| true
|
[
"metallic"
] | null |
mp-862665
|
[
"Ge",
"Ac"
] |
[
89,
89,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.13488459587097168,
0.26976919174194336,
0.25
],
[
0.7302308082580566,
0.8651154041290283,
0.25
],
[
0.13488459587097168,
0.8651154041290283,
0.25
],
[
0.8651154041290283,
0.7302308082580566,
0.75
],
[
0.26976919174194336,
0.13488459587097168,
0.75
],
[
0.8651154041290283,
0.13488459587097168,
0.75
]
] |
{
"a": 6.648437023162842,
"b": 6.648437023162842,
"c": 4.911703586578369,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcGe3
|
hard_negative
| false
| null | 0
| 0
| -0.44433
| true
|
[
"metallic"
] | null |
mp-862668
|
[
"Ce",
"Hg"
] |
[
58,
58,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1615711748600006,
0.3231423497200012,
0.25
],
[
0.6768576502799988,
0.838428795337677,
0.25
],
[
0.1615711748600006,
0.838428795337677,
0.25
],
[
0.838428795337677,
0.6768576502799988,
0.75
],
[
0.3231423497200012,
0.1615711748600006,
0.75
],
[
0.838428795337677,
0.1615711748600006,
0.75
]
] |
{
"a": 6.839585781097412,
"b": 6.839585781097412,
"c": 5.031831741333008,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeHg3
|
hard_negative
| false
| null | 0
| 0
| -0.432295
| true
|
[
"metallic"
] | null |
mp-862679
|
[
"Zn",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24
| 2
|
[
[
0,
0,
0.09127285331487656
],
[
0,
0,
0.5912728309631348
],
[
0,
0,
0.9087271690368652
],
[
0,
0,
0.40872713923454285
],
[
0.3333333432674408,
0.6666666865348816,
0.8435852527618408
],
[
0.6666666865348816,
0.3333333432674408,
0.34358522295951843
],
[
0.6666666865348816,
0.3333333432674408,
0.15641477704048157
],
[
0.3333333432674408,
0.6666666865348816,
0.6564147472381592
],
[
0.1607864946126938,
0.3215729892253876,
0.25
],
[
0.839213490486145,
0.67842698097229,
0.75
],
[
0.67842698097229,
0.839213490486145,
0.25
],
[
0.1607864946126938,
0.839213490486145,
0.25
],
[
0.839213490486145,
0.1607864946126938,
0.75
],
[
0.3215729892253876,
0.1607864946126938,
0.75
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.12672123312950134
],
[
0.6666666865348816,
0.3333333432674408,
0.6267212629318237
],
[
0.6666666865348816,
0.3333333432674408,
0.8732787370681763
],
[
0.3333333432674408,
0.6666666865348816,
0.37327876687049866
]
] |
{
"a": 5.00042200088501,
"b": 5.00042200088501,
"c": 16.18948745727539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TaZn2
|
hard_negative
| false
| null | 0
| 0
| -0.143207
| true
|
[
"metallic"
] | null |
mp-862689
|
[
"Rb",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
37,
37
] | 8
| 2
|
[
[
0.16805413365364075,
0.3361082673072815,
0.25
],
[
0.6638917326927185,
0.8319458365440369,
0.25
],
[
0.16805413365364075,
0.8319458365440369,
0.25
],
[
0.8319458365440369,
0.6638917326927185,
0.75
],
[
0.3361082673072815,
0.16805413365364075,
0.75
],
[
0.8319458365440369,
0.16805413365364075,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 10.959345817565918,
"b": 10.959345817565918,
"c": 8.89406967163086,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cs3Rb
|
hard_negative
| false
| null | 0
| 0.065905
| 0.065905
| true
|
[
"metallic"
] | null |
mp-862696
|
[
"Ga",
"Ce"
] |
[
58,
58,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14069907367229462,
0.28139814734458923,
0.25
],
[
0.7186018228530884,
0.8593009114265442,
0.25
],
[
0.14069907367229462,
0.8593009114265442,
0.25
],
[
0.8593009114265442,
0.7186018228530884,
0.75
],
[
0.28139814734458923,
0.14069907367229462,
0.75
],
[
0.8593009114265442,
0.14069907367229462,
0.75
]
] |
{
"a": 6.489079475402832,
"b": 6.489079475402832,
"c": 4.537663459777832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeGa3
|
hard_negative
| false
| null | 0
| 0
| -0.619209
| true
|
[
"metallic"
] | null |
mp-862709
|
[
"Ag",
"Ce"
] |
[
58,
58,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1458168625831604,
0.2916337251663208,
0.25
],
[
0.7083662748336792,
0.8541831374168396,
0.25
],
[
0.1458168625831604,
0.8541831374168396,
0.25
],
[
0.8541831374168396,
0.7083662748336792,
0.75
],
[
0.2916337251663208,
0.1458168625831604,
0.75
],
[
0.8541831374168396,
0.1458168625831604,
0.75
]
] |
{
"a": 6.597171306610107,
"b": 6.597171306610107,
"c": 4.810736179351807,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeAg3
|
hard_negative
| false
| null | 0
| 0.063302
| -0.069313
| true
|
[
"metallic"
] | null |
mp-862732
|
[
"Zn",
"Pm"
] |
[
61,
61,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14195244014263153,
0.28390488028526306,
0.25
],
[
0.7160951495170593,
0.8580475449562073,
0.25
],
[
0.14195244014263153,
0.8580475449562073,
0.25
],
[
0.8580475449562073,
0.7160951495170593,
0.75
],
[
0.28390488028526306,
0.14195244014263153,
0.75
],
[
0.8580475449562073,
0.14195244014263153,
0.75
]
] |
{
"a": 6.436635494232178,
"b": 6.436635494232178,
"c": 4.336826801300049,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmZn3
|
hard_negative
| false
| null | 0
| 0
| -0.337185
| true
|
[
"metallic"
] | null |
mp-862756
|
[
"Ga",
"Pr"
] |
[
59,
59,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.13907575607299805,
0.2781515121459961,
0.25
],
[
0.7218484878540039,
0.860924243927002,
0.25
],
[
0.13907575607299805,
0.860924243927002,
0.25
],
[
0.860924243927002,
0.7218484878540039,
0.75
],
[
0.2781515121459961,
0.13907575607299805,
0.75
],
[
0.860924243927002,
0.13907575607299805,
0.75
]
] |
{
"a": 6.515102386474609,
"b": 6.515102386474609,
"c": 4.53456974029541,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrGa3
|
hard_negative
| false
| null | 0
| 0
| -0.636154
| true
|
[
"metallic"
] | null |
mp-862769
|
[
"Ge",
"Rb"
] |
[
37,
37,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.23516300320625305,
0.11758150160312653,
0.75
],
[
0.8824185132980347,
0.11758150160312653,
0.75
],
[
0.8824185132980347,
0.7648370265960693,
0.75
],
[
0.7648370265960693,
0.8824185132980347,
0.25
],
[
0.11758150160312653,
0.8824185132980347,
0.25
],
[
0.11758150160312653,
0.23516300320625305,
0.25
]
] |
{
"a": 7.512913703918457,
"b": 7.512913703918457,
"c": 4.947764873504639,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RbGe3
|
hard_negative
| false
| null | 0
| 0.117481
| 0.00268
| true
|
[
"metallic"
] | null |
mp-862770
|
[
"Tc",
"Ir"
] |
[
43,
43,
43,
43,
43,
43,
77,
77
] | 8
| 2
|
[
[
0.8396857976913452,
0.16031423211097717,
0.75
],
[
0.32062846422195435,
0.16031423211097717,
0.75
],
[
0.8396857976913452,
0.6793715357780457,
0.75
],
[
0.16031423211097717,
0.8396857976913452,
0.25
],
[
0.6793715357780457,
0.8396857976913452,
0.25
],
[
0.16031423211097717,
0.32062846422195435,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.495727062225342,
"b": 5.495727062225342,
"c": 4.34201192855835,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tc3Ir
|
hard_negative
| false
| null | 0
| 0
| -0.253855
| true
|
[
"metallic"
] | null |
mp-862779
|
[
"Tc",
"Os"
] |
[
43,
43,
43,
43,
43,
43,
76,
76
] | 8
| 2
|
[
[
0.8343334197998047,
0.1656665951013565,
0.75
],
[
0.331333190202713,
0.1656665951013565,
0.75
],
[
0.8343334197998047,
0.6686667799949646,
0.75
],
[
0.1656665951013565,
0.8343334197998047,
0.25
],
[
0.6686667799949646,
0.8343334197998047,
0.25
],
[
0.1656665951013565,
0.331333190202713,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.487695693969727,
"b": 5.487695693969727,
"c": 4.351143836975098,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tc3Os
|
hard_negative
| false
| null | 0
| 0
| -0.068446
| true
|
[
"metallic"
] | null |
mp-862783
|
[
"K",
"Tl"
] |
[
19,
19,
81,
81,
81,
81,
81,
81
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8533958196640015,
0.14660419523715973,
0.75
],
[
0.29320839047431946,
0.14660419523715973,
0.75
],
[
0.8533958196640015,
0.7067915797233582,
0.75
],
[
0.14660419523715973,
0.8533958196640015,
0.25
],
[
0.7067915797233582,
0.8533958196640015,
0.25
],
[
0.14660419523715973,
0.29320839047431946,
0.25
]
] |
{
"a": 7.747742652893066,
"b": 7.747742652893066,
"c": 5.248428821563721,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KTl3
|
hard_negative
| false
| null | 0
| 0.016269
| -0.068045
| true
|
[
"metallic"
] | null |
mp-862800
|
[
"I",
"Pr"
] |
[
59,
59,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.20973829925060272,
0.41947659850120544,
0.25
],
[
0.5805233716964722,
0.7902616858482361,
0.25
],
[
0.20973829925060272,
0.7902616858482361,
0.25
],
[
0.7902616858482361,
0.5805233716964722,
0.75
],
[
0.41947659850120544,
0.20973829925060272,
0.75
],
[
0.7902616858482361,
0.20973829925060272,
0.75
]
] |
{
"a": 11.143552780151367,
"b": 11.143552780151367,
"c": 4.172018527984619,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrI3
|
general_inorganic
| false
| null | 1.9493
| 0
| -1.689724
| false
|
[
"halide"
] | null |
mp-862844
|
[
"Al",
"Pa"
] |
[
91,
91,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14664997160434723,
0.29329994320869446,
0.25
],
[
0.7067000269889832,
0.853350043296814,
0.25
],
[
0.14664997160434723,
0.853350043296814,
0.25
],
[
0.853350043296814,
0.7067000269889832,
0.75
],
[
0.29329994320869446,
0.14664997160434723,
0.75
],
[
0.853350043296814,
0.14664997160434723,
0.75
]
] |
{
"a": 6.282474994659424,
"b": 6.282474994659424,
"c": 4.534167289733887,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PaAl3
|
hard_negative
| false
| null | 0
| 0
| -0.285863
| true
|
[
"metallic"
] | null |
mp-862847
|
[
"B",
"Pa"
] |
[
91,
91,
5,
5,
5,
5,
5,
5
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8875302672386169,
0.11246971040964127,
0.75
],
[
0.22493942081928253,
0.11246971040964127,
0.75
],
[
0.8875302672386169,
0.7750605940818787,
0.75
],
[
0.11246971040964127,
0.8875302672386169,
0.25
],
[
0.7750605940818787,
0.8875302672386169,
0.25
],
[
0.11246971040964127,
0.22493942081928253,
0.25
]
] |
{
"a": 5.434349536895752,
"b": 5.434349536895752,
"c": 3.455078601837158,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PaB3
|
hard_negative
| false
| null | 0
| 0.447663
| -0.215252
| true
|
[
"metallic"
] | null |
mp-862851
|
[
"I",
"Pa"
] |
[
91,
91,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.7894856929779053,
0.21051433682441711,
0.75
],
[
0.42102867364883423,
0.21051433682441711,
0.75
],
[
0.7894856929779053,
0.5789713263511658,
0.75
],
[
0.21051433682441711,
0.7894856929779053,
0.25
],
[
0.5789713263511658,
0.7894856929779053,
0.25
],
[
0.21051433682441711,
0.42102867364883423,
0.25
]
] |
{
"a": 11.381284713745117,
"b": 11.381284713745117,
"c": 3.9796173572540283,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PaI3
|
hard_negative
| false
| null | 0
| 0
| -1.146056
| true
|
[
"halide",
"metallic"
] | null |
mp-862852
|
[
"Ni",
"Pa"
] |
[
91,
91,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15889489650726318,
0.31778979301452637,
0.25
],
[
0.6822102069854736,
0.8411051034927368,
0.25
],
[
0.15889489650726318,
0.8411051034927368,
0.25
],
[
0.8411051034927368,
0.6822102069854736,
0.75
],
[
0.31778979301452637,
0.15889489650726318,
0.75
],
[
0.8411051034927368,
0.15889489650726318,
0.75
]
] |
{
"a": 5.266239643096924,
"b": 5.266239643096924,
"c": 4.718471527099609,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PaNi3
|
hard_negative
| false
| null | 0
| 0
| -0.373891
| true
|
[
"metallic"
] | null |
mp-862853
|
[
"P",
"Pa"
] |
[
91,
91,
15,
15,
15,
15,
15,
15
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.37975698709487915,
0.18987849354743958,
0.75
],
[
0.810121476650238,
0.18987849354743958,
0.75
],
[
0.810121476650238,
0.6202430129051208,
0.75
],
[
0.6202430129051208,
0.810121476650238,
0.25
],
[
0.18987849354743958,
0.810121476650238,
0.25
],
[
0.18987849354743958,
0.37975698709487915,
0.25
]
] |
{
"a": 5.557669639587402,
"b": 5.557669639587402,
"c": 5.4620490074157715,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PaP3
|
hard_negative
| false
| null | 0
| 0.075369
| -0.782715
| true
|
[
"metallic"
] | null |
mp-862854
|
[
"Pd",
"Pa"
] |
[
91,
91,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8353611826896667,
0.16463881731033325,
0.75
],
[
0.3292776346206665,
0.16463881731033325,
0.75
],
[
0.8353611826896667,
0.6707223653793335,
0.75
],
[
0.16463881731033325,
0.8353611826896667,
0.25
],
[
0.6707223653793335,
0.8353611826896667,
0.25
],
[
0.16463881731033325,
0.3292776346206665,
0.25
]
] |
{
"a": 5.686845302581787,
"b": 5.686845302581787,
"c": 5.054108142852783,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PaPd3
|
hard_negative
| false
| null | 0
| 0
| -0.781198
| true
|
[
"metallic"
] | null |
mp-862857
|
[
"S",
"Pa"
] |
[
91,
91,
16,
16,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8226686716079712,
0.17733131349086761,
0.75
],
[
0.35466262698173523,
0.17733131349086761,
0.75
],
[
0.8226686716079712,
0.6453374028205872,
0.75
],
[
0.17733131349086761,
0.8226686716079712,
0.25
],
[
0.6453374028205872,
0.8226686716079712,
0.25
],
[
0.17733131349086761,
0.35466262698173523,
0.25
]
] |
{
"a": 5.831302165985107,
"b": 5.831302165985107,
"c": 4.953941822052002,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PaS3
|
hard_negative
| false
| null | 0
| 0
| -1.11354
| true
|
[
"sulfide",
"metallic"
] | null |
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