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-1183610
|
[
"Ca",
"Sm"
] |
[
20,
20,
62,
62,
62,
62,
62,
62
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3289810121059418,
0.1644905060529709,
0.75
],
[
0.8355094790458679,
0.1644905060529709,
0.75
],
[
0.8355094790458679,
0.6710190176963806,
0.75
],
[
0.6710190176963806,
0.8355094790458679,
0.25
],
[
0.1644905060529709,
0.8355094790458679,
0.25
],
[
0.1644905060529709,
0.3289810121059418,
0.25
]
] |
{
"a": 7.412698268890381,
"b": 7.412698268890381,
"c": 5.9384989738464355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaSm3
|
hard_negative
| false
| null | 0
| 0.101643
| 0.101643
| true
|
[
"metallic"
] | null |
mp-1183611
|
[
"Ca",
"Yb"
] |
[
20,
20,
70,
70,
70,
70,
70,
70
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32543057203292847,
0.16271528601646423,
0.75
],
[
0.8372847437858582,
0.16271528601646423,
0.75
],
[
0.8372847437858582,
0.6745694279670715,
0.75
],
[
0.6745694279670715,
0.8372847437858582,
0.25
],
[
0.16271528601646423,
0.8372847437858582,
0.25
],
[
0.16271528601646423,
0.32543057203292847,
0.25
]
] |
{
"a": 7.177398681640625,
"b": 7.177398681640625,
"c": 5.817392826080322,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaYb3
|
hard_negative
| false
| null | 0
| 0.108144
| 0.108144
| true
|
[
"metallic"
] | null |
mp-1183628
|
[
"C",
"Cd"
] |
[
48,
48,
6,
6
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 4.054073810577393,
"b": 4.054073810577393,
"c": 4.71631383895874,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CdC
|
hard_negative
| false
| null | 0
| 1.990465
| 1.990465
| true
|
[
"metallic"
] | null |
mp-1183648
|
[
"Pd",
"Cd"
] |
[
48,
48,
48,
48,
48,
48,
46,
46
] | 8
| 2
|
[
[
0.3417760133743286,
0.1708880066871643,
0.75
],
[
0.8291119933128357,
0.1708880066871643,
0.75
],
[
0.8291119933128357,
0.6582239866256714,
0.75
],
[
0.6582239866256714,
0.8291119933128357,
0.25
],
[
0.1708880066871643,
0.8291119933128357,
0.25
],
[
0.1708880066871643,
0.3417760133743286,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.979629039764404,
"b": 5.979629039764404,
"c": 4.83010196685791,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cd3Pd
|
hard_negative
| false
| null | 0
| 0.020902
| -0.19044
| true
|
[
"metallic"
] | null |
mp-1183652
|
[
"Cd",
"Hg"
] |
[
48,
48,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33604487776756287,
0.16802243888378143,
0.75
],
[
0.8319775462150574,
0.16802243888378143,
0.75
],
[
0.8319775462150574,
0.6639551520347595,
0.75
],
[
0.6639551520347595,
0.8319775462150574,
0.25
],
[
0.16802243888378143,
0.8319775462150574,
0.25
],
[
0.16802243888378143,
0.33604487776756287,
0.25
]
] |
{
"a": 6.5739922523498535,
"b": 6.5739922523498535,
"c": 5.317919731140137,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CdHg3
|
hard_negative
| false
| null | 0
| 0.03991
| 0.03991
| true
|
[
"metallic"
] | null |
mp-1183653
|
[
"Cd",
"Os"
] |
[
48,
48,
48,
48,
48,
48,
76,
76
] | 8
| 2
|
[
[
0.1725199967622757,
0.3450399935245514,
0.25
],
[
0.1725199967622757,
0.8274800181388855,
0.25
],
[
0.6549599766731262,
0.8274800181388855,
0.25
],
[
0.8274800181388855,
0.6549599766731262,
0.75
],
[
0.8274800181388855,
0.1725199967622757,
0.75
],
[
0.3450399935245514,
0.1725199967622757,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.981869697570801,
"b": 5.981869697570801,
"c": 4.859414100646973,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cd3Os
|
hard_negative
| false
| null | 0
| 0.483838
| 0.483838
| true
|
[
"metallic"
] | null |
mp-1183654
|
[
"Cd",
"Pt"
] |
[
48,
48,
48,
48,
48,
48,
78,
78
] | 8
| 2
|
[
[
0.3419342339038849,
0.17096711695194244,
0.75
],
[
0.8290328979492188,
0.17096711695194244,
0.75
],
[
0.8290328979492188,
0.6580657958984375,
0.75
],
[
0.6580657958984375,
0.8290328979492188,
0.25
],
[
0.17096711695194244,
0.8290328979492188,
0.25
],
[
0.17096711695194244,
0.3419342339038849,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.99632453918457,
"b": 5.99632453918457,
"c": 4.807102203369141,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cd3Pt
|
hard_negative
| false
| null | 0
| 0.002026
| -0.15544
| true
|
[
"metallic"
] | null |
mp-1183659
|
[
"As",
"Cd"
] |
[
48,
48,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3318449854850769,
0.16592249274253845,
0.75
],
[
0.8340774774551392,
0.16592249274253845,
0.75
],
[
0.8340774774551392,
0.6681550145149231,
0.75
],
[
0.6681550145149231,
0.8340774774551392,
0.25
],
[
0.16592249274253845,
0.8340774774551392,
0.25
],
[
0.16592249274253845,
0.3318449854850769,
0.25
]
] |
{
"a": 6.152495861053467,
"b": 6.152495861053467,
"c": 4.99562406539917,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CdAs3
|
hard_negative
| false
| null | 0
| 0.441121
| 0.395198
| true
|
[
"metallic"
] | null |
mp-1183661
|
[
"Cd",
"Hg"
] |
[
48,
48,
48,
48,
48,
48,
80,
80
] | 8
| 2
|
[
[
0.3326694071292877,
0.16633470356464386,
0.75
],
[
0.8336653113365173,
0.16633470356464386,
0.75
],
[
0.8336653113365173,
0.6673305630683899,
0.75
],
[
0.6673305630683899,
0.8336653113365173,
0.25
],
[
0.16633470356464386,
0.8336653113365173,
0.25
],
[
0.16633470356464386,
0.3326694071292877,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.274902820587158,
"b": 6.274902820587158,
"c": 5.19844388961792,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cd3Hg
|
hard_negative
| false
| null | 0
| 0.033984
| 0.033984
| true
|
[
"metallic"
] | null |
mp-1183662
|
[
"Ga",
"Cd"
] |
[
48,
48,
48,
48,
48,
48,
31,
31
] | 8
| 2
|
[
[
0.33623480796813965,
0.16811740398406982,
0.75
],
[
0.8318825960159302,
0.16811740398406982,
0.75
],
[
0.8318825960159302,
0.6637651920318604,
0.75
],
[
0.6637651920318604,
0.8318825960159302,
0.25
],
[
0.16811740398406982,
0.8318825960159302,
0.25
],
[
0.16811740398406982,
0.33623480796813965,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.290295124053955,
"b": 6.290295124053955,
"c": 4.977131366729736,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cd3Ga
|
hard_negative
| false
| null | 0
| 0.095906
| 0.095906
| true
|
[
"metallic"
] | null |
mp-1183663
|
[
"Cd",
"Pb"
] |
[
48,
48,
48,
48,
48,
48,
82,
82
] | 8
| 2
|
[
[
0.1624227911233902,
0.3248455822467804,
0.25
],
[
0.1624227911233902,
0.837577223777771,
0.25
],
[
0.675154447555542,
0.837577223777771,
0.25
],
[
0.837577223777771,
0.675154447555542,
0.75
],
[
0.837577223777771,
0.1624227911233902,
0.75
],
[
0.3248455822467804,
0.1624227911233902,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.406541347503662,
"b": 6.406541347503662,
"c": 5.57555627822876,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cd3Pb
|
hard_negative
| false
| null | 0
| 0.091023
| 0.091023
| true
|
[
"metallic"
] | null |
mp-1183666
|
[
"Ge",
"Cd"
] |
[
48,
48,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32670798897743225,
0.16335399448871613,
0.75
],
[
0.8366460204124451,
0.16335399448871613,
0.75
],
[
0.8366460204124451,
0.6732919812202454,
0.75
],
[
0.6732919812202454,
0.8366460204124451,
0.25
],
[
0.16335399448871613,
0.8366460204124451,
0.25
],
[
0.16335399448871613,
0.32670798897743225,
0.25
]
] |
{
"a": 6.174844264984131,
"b": 6.174844264984131,
"c": 5.0163798332214355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CdGe3
|
hard_negative
| false
| null | 0
| 0.291426
| 0.291426
| true
|
[
"metallic"
] | null |
mp-1183673
|
[
"Ce",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
58,
58
] | 8
| 2
|
[
[
0.3380419909954071,
0.16902099549770355,
0.75
],
[
0.8309789896011353,
0.16902099549770355,
0.75
],
[
0.8309789896011353,
0.6619579792022705,
0.75
],
[
0.6619579792022705,
0.8309789896011353,
0.25
],
[
0.16902099549770355,
0.8309789896011353,
0.25
],
[
0.16902099549770355,
0.3380419909954071,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.851399898529053,
"b": 7.851399898529053,
"c": 6.349163055419922,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Ce
|
hard_negative
| false
| null | 0
| 0.130006
| 0.130006
| true
|
[
"metallic"
] | null |
mp-1183675
|
[
"Pd",
"Cd"
] |
[
48,
48,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32986733317375183,
0.16493366658687592,
0.75
],
[
0.8350663185119629,
0.16493366658687592,
0.75
],
[
0.8350663185119629,
0.6701326966285706,
0.75
],
[
0.6701326966285706,
0.8350663185119629,
0.25
],
[
0.16493366658687592,
0.8350663185119629,
0.25
],
[
0.16493366658687592,
0.32986733317375183,
0.25
]
] |
{
"a": 5.660736083984375,
"b": 5.660736083984375,
"c": 4.62041711807251,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CdPd3
|
hard_negative
| false
| null | 0
| 0.024342
| -0.234962
| true
|
[
"metallic"
] | null |
mp-1183676
|
[
"Cd",
"In"
] |
[
48,
48,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3339388072490692,
0.1669694036245346,
0.75
],
[
0.8330305814743042,
0.1669694036245346,
0.75
],
[
0.8330305814743042,
0.6660611629486084,
0.75
],
[
0.6660611629486084,
0.8330305814743042,
0.25
],
[
0.1669694036245346,
0.8330305814743042,
0.25
],
[
0.1669694036245346,
0.3339388072490692,
0.25
]
] |
{
"a": 6.535579204559326,
"b": 6.535579204559326,
"c": 5.546809673309326,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CdIn3
|
hard_negative
| false
| null | 0
| 0.04482
| 0.04482
| true
|
[
"metallic"
] | null |
mp-1183705
|
[
"Cr",
"Pt"
] |
[
24,
24,
24,
24,
24,
24,
78,
78
] | 8
| 2
|
[
[
0.30062273144721985,
0.15031136572360992,
0.75
],
[
0.8496886491775513,
0.15031136572360992,
0.75
],
[
0.8496886491775513,
0.6993772387504578,
0.75
],
[
0.6993772387504578,
0.8496886491775513,
0.25
],
[
0.15031136572360992,
0.8496886491775513,
0.25
],
[
0.15031136572360992,
0.30062273144721985,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.347393989562988,
"b": 5.347393989562988,
"c": 4.060150146484375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cr3Pt
|
hard_negative
| false
| null | 0
| 0.361631
| 0.223712
| true
|
[
"metallic"
] | null |
mp-1183731
|
[
"I",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
53,
53
] | 8
| 2
|
[
[
0.3349300026893616,
0.1674650013446808,
0.75
],
[
0.8325350284576416,
0.1674650013446808,
0.75
],
[
0.8325350284576416,
0.6650699973106384,
0.75
],
[
0.6650699973106384,
0.8325350284576416,
0.25
],
[
0.1674650013446808,
0.8325350284576416,
0.25
],
[
0.1674650013446808,
0.3349300026893616,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.722377777099609,
"b": 6.722377777099609,
"c": 5.5058441162109375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce3I
|
hard_negative
| false
| null | 0
| 0.320897
| -0.251821
| true
|
[
"halide",
"metallic"
] | null |
mp-1183733
|
[
"S",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
16,
16
] | 8
| 2
|
[
[
0.3357110023498535,
0.16785550117492676,
0.75
],
[
0.8321444988250732,
0.16785550117492676,
0.75
],
[
0.8321444988250732,
0.6642889976501465,
0.75
],
[
0.6642889976501465,
0.8321444988250732,
0.25
],
[
0.16785550117492676,
0.8321444988250732,
0.25
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[
0.16785550117492676,
0.3357110023498535,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.154444217681885,
"b": 5.154444217681885,
"c": 3.92303204536438,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Co3S
|
hard_negative
| false
| null | 0
| 0.489733
| 0.256452
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1183739
|
[
"Cd",
"Sb"
] |
[
48,
48,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34284400939941406,
0.17142200469970703,
0.75
],
[
0.828577995300293,
0.17142200469970703,
0.75
],
[
0.828577995300293,
0.6571559906005859,
0.75
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[
0.6571559906005859,
0.828577995300293,
0.25
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[
0.17142200469970703,
0.828577995300293,
0.25
],
[
0.17142200469970703,
0.34284400939941406,
0.25
]
] |
{
"a": 6.593634128570557,
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"c": 5.721053123474121,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CdSb3
|
hard_negative
| false
| null | 0
| 0.275933
| 0.227998
| true
|
[
"metallic"
] | null |
mp-1183741
|
[
"Cd",
"Sn"
] |
[
48,
48,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33981165289878845,
0.16990582644939423,
0.75
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[
0.8300941586494446,
0.16990582644939423,
0.75
],
[
0.8300941586494446,
0.6601883172988892,
0.75
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[
0.6601883172988892,
0.8300941586494446,
0.25
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[
0.16990582644939423,
0.8300941586494446,
0.25
],
[
0.16990582644939423,
0.33981165289878845,
0.25
]
] |
{
"a": 6.775881767272949,
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"c": 5.276833534240723,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CdSn3
|
hard_negative
| false
| null | 0
| 0.224788
| 0.224788
| true
|
[
"metallic"
] | null |
mp-1183742
|
[
"Ga",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
31,
31
] | 8
| 2
|
[
[
0.17981800436973572,
0.35963600873947144,
0.25
],
[
0.6403639912605286,
0.8201820254325867,
0.25
],
[
0.17981800436973572,
0.8201820254325867,
0.25
],
[
0.8201820254325867,
0.6403639912605286,
0.75
],
[
0.35963600873947144,
0.17981800436973572,
0.75
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[
0.8201820254325867,
0.17981800436973572,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.742061138153076,
"b": 6.742061138153076,
"c": 5.081811904907227,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce3Ga
|
hard_negative
| false
| null | 0
| 0.001161
| -0.33577
| true
|
[
"metallic"
] | null |
mp-1183749
|
[
"Cr",
"Ir"
] |
[
24,
24,
77,
77,
77,
77,
77,
77
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.335680216550827,
0.1678401082754135,
0.75
],
[
0.8321598768234253,
0.1678401082754135,
0.75
],
[
0.8321598768234253,
0.6643197536468506,
0.75
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[
0.6643197536468506,
0.8321598768234253,
0.25
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[
0.1678401082754135,
0.8321598768234253,
0.25
],
[
0.1678401082754135,
0.335680216550827,
0.25
]
] |
{
"a": 5.425355911254883,
"b": 5.425355911254883,
"c": 4.319030284881592,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CrIr3
|
hard_negative
| false
| null | 0
| 0.041197
| -0.217266
| true
|
[
"metallic"
] | null |
mp-1183750
|
[
"Cr",
"In"
] |
[
24,
24,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3401249945163727,
0.17006249725818634,
0.75
],
[
0.8299375176429749,
0.17006249725818634,
0.75
],
[
0.8299375176429749,
0.6598749756813049,
0.75
],
[
0.6598749756813049,
0.8299375176429749,
0.25
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[
0.17006249725818634,
0.8299375176429749,
0.25
],
[
0.17006249725818634,
0.3401249945163727,
0.25
]
] |
{
"a": 6.225354194641113,
"b": 6.225354194641113,
"c": 5.33915901184082,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CrIn3
|
hard_negative
| false
| null | 0
| 0.308309
| 0.308309
| true
|
[
"metallic"
] | null |
mp-1183754
|
[
"Ag",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
47,
47
] | 8
| 2
|
[
[
0.1756255030632019,
0.3512510061264038,
0.25
],
[
0.6487489938735962,
0.8243744969367981,
0.25
],
[
0.1756255030632019,
0.8243744969367981,
0.25
],
[
0.8243744969367981,
0.6487489938735962,
0.75
],
[
0.3512510061264038,
0.1756255030632019,
0.75
],
[
0.8243744969367981,
0.1756255030632019,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.829492568969727,
"b": 6.829492568969727,
"c": 5.211178779602051,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce3Ag
|
hard_negative
| false
| null | 0
| 0.164523
| 0.098216
| true
|
[
"metallic"
] | null |
mp-1183756
|
[
"Co",
"I"
] |
[
27,
27,
27,
27,
27,
27,
53,
53
] | 8
| 2
|
[
[
0.25388801097869873,
0.12694400548934937,
0.75
],
[
0.8730559945106506,
0.12694400548934937,
0.75
],
[
0.8730559945106506,
0.7461119890213013,
0.75
],
[
0.7461119890213013,
0.8730559945106506,
0.25
],
[
0.12694400548934937,
0.8730559945106506,
0.25
],
[
0.12694400548934937,
0.25388801097869873,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.390083312988281,
"b": 6.390083312988281,
"c": 3.8732330799102783,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Co3I
|
hard_negative
| false
| null | 0
| 0.659272
| 0.56864
| true
|
[
"halide",
"metallic"
] | null |
mp-1183769
|
[
"Ce",
"Tm"
] |
[
58,
58,
58,
58,
58,
58,
69,
69
] | 8
| 2
|
[
[
0.3340669870376587,
0.16703349351882935,
0.75
],
[
0.8329665064811707,
0.16703349351882935,
0.75
],
[
0.8329665064811707,
0.6659330129623413,
0.75
],
[
0.6659330129623413,
0.8329665064811707,
0.25
],
[
0.16703349351882935,
0.8329665064811707,
0.25
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[
0.16703349351882935,
0.3340669870376587,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.968173980712891,
"b": 6.968173980712891,
"c": 5.7068681716918945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce3Tm
|
hard_negative
| false
| null | 0
| 0.139147
| 0.139147
| true
|
[
"metallic"
] | null |
mp-1183770
|
[
"P",
"Ce"
] |
[
58,
58,
15,
15,
15,
15,
15,
15
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3017849922180176,
0.1508924961090088,
0.75
],
[
0.8491075038909912,
0.1508924961090088,
0.75
],
[
0.8491075038909912,
0.6982150077819824,
0.75
],
[
0.6982150077819824,
0.8491075038909912,
0.25
],
[
0.1508924961090088,
0.8491075038909912,
0.25
],
[
0.1508924961090088,
0.3017849922180176,
0.25
]
] |
{
"a": 5.608798027038574,
"b": 5.608798027038574,
"c": 5.279787063598633,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeP3
|
hard_negative
| false
| null | 0
| 0.277956
| -0.639518
| true
|
[
"metallic"
] | null |
mp-1183774
|
[
"Co",
"Sn"
] |
[
27,
27,
27,
27,
27,
27,
50,
50
] | 8
| 2
|
[
[
0.31597599387168884,
0.15798799693584442,
0.75
],
[
0.8420119881629944,
0.15798799693584442,
0.75
],
[
0.8420119881629944,
0.6840239763259888,
0.75
],
[
0.6840239763259888,
0.8420119881629944,
0.25
],
[
0.15798799693584442,
0.8420119881629944,
0.25
],
[
0.15798799693584442,
0.31597599387168884,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.31938362121582,
"b": 5.31938362121582,
"c": 4.231247901916504,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Co3Sn
|
hard_negative
| false
| null | 0
| 0.160723
| 0.112783
| true
|
[
"metallic"
] | null |
mp-1183785
|
[
"Co",
"Ni"
] |
[
27,
27,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3339022099971771,
0.16695110499858856,
0.75
],
[
0.8330488801002502,
0.16695110499858856,
0.75
],
[
0.8330488801002502,
0.6660978198051453,
0.75
],
[
0.6660978198051453,
0.8330488801002502,
0.25
],
[
0.16695110499858856,
0.8330488801002502,
0.25
],
[
0.16695110499858856,
0.3339022099971771,
0.25
]
] |
{
"a": 4.9177470207214355,
"b": 4.9177470207214355,
"c": 4.04043436050415,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CoNi3
|
hard_negative
| false
| null | 0
| 0.030217
| 0.022479
| true
|
[
"metallic"
] | null |
mp-1183807
|
[
"Co",
"Ru"
] |
[
27,
27,
27,
27,
27,
27,
44,
44
] | 8
| 2
|
[
[
0.32702699303627014,
0.16351349651813507,
0.75
],
[
0.8364865183830261,
0.16351349651813507,
0.75
],
[
0.8364865183830261,
0.6729729771614075,
0.75
],
[
0.6729729771614075,
0.8364865183830261,
0.25
],
[
0.16351349651813507,
0.8364865183830261,
0.25
],
[
0.16351349651813507,
0.32702699303627014,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.110611915588379,
"b": 5.110611915588379,
"c": 4.0778961181640625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Co3Ru
|
hard_negative
| false
| null | 0
| 0.112474
| 0.112474
| true
|
[
"metallic"
] | null |
mp-1183817
|
[
"Mg",
"Dy"
] |
[
66,
66,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.32556572556495667,
0.16278286278247833,
0.75
],
[
0.8372171521186829,
0.6744343042373657,
0.75
],
[
0.8372171521186829,
0.16278286278247833,
0.75
],
[
0.16278286278247833,
0.8372171521186829,
0.25
],
[
0.16278286278247833,
0.32556572556495667,
0.25
],
[
0.6744343042373657,
0.8372171521186829,
0.25
]
] |
{
"a": 6.666082859039307,
"b": 6.666082859039307,
"c": 5.153814315795898,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DyMg3
|
hard_negative
| false
| null | 0
| 0.013071
| -0.035928
| true
|
[
"metallic"
] | null |
mp-1183836
|
[
"Sb",
"Dy"
] |
[
66,
66,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34825399518013,
0.174126997590065,
0.75
],
[
0.8258730173110962,
0.174126997590065,
0.75
],
[
0.8258730173110962,
0.6517459750175476,
0.75
],
[
0.6517459750175476,
0.8258730173110962,
0.25
],
[
0.174126997590065,
0.8258730173110962,
0.25
],
[
0.174126997590065,
0.34825399518013,
0.25
]
] |
{
"a": 6.538853645324707,
"b": 6.538853645324707,
"c": 5.903147220611572,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DySb3
|
hard_negative
| false
| null | 0
| 0.135648
| -0.539178
| true
|
[
"metallic"
] | null |
mp-1183837
|
[
"Co",
"Ni"
] |
[
27,
27,
27,
27,
27,
27,
28,
28
] | 8
| 2
|
[
[
0.16499865055084229,
0.32999730110168457,
0.25
],
[
0.8350013494491577,
0.16499865055084229,
0.75
],
[
0.32999730110168457,
0.16499865055084229,
0.75
],
[
0.8350013494491577,
0.6700026988983154,
0.75
],
[
0.16499865055084229,
0.8350013494491577,
0.25
],
[
0.6700026988983154,
0.8350013494491577,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.945890426635742,
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"c": 4.000132083892822,
"alpha": 90,
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"gamma": 120
}
| 194
|
Co3Ni
|
hard_negative
| false
| null | 0
| 0
| -0.023214
| true
|
[
"metallic"
] | null |
mp-1183844
|
[
"Dy",
"Ho"
] |
[
66,
66,
67,
67,
67,
67,
67,
67
] | 8
| 2
|
[
[
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0.1664389818906784,
0.75
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[
0.8335610032081604,
0.1664389818906784,
0.75
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] |
{
"a": 7.238736629486084,
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"gamma": 120
}
| 194
|
DyHo3
|
hard_negative
| false
| null | 0
| 0.010392
| 0.00304
| true
|
[
"metallic"
] | null |
mp-1183846
|
[
"Dy",
"Lu"
] |
[
66,
66,
71,
71,
71,
71,
71,
71
] | 8
| 2
|
[
[
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0.6666666865348816,
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0.16608557105064392,
0.75
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[
0.8339143991470337,
0.16608557105064392,
0.75
]
] |
{
"a": 7.099028587341309,
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"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DyLu3
|
hard_negative
| false
| null | 0
| 0.001344
| 0.001344
| true
|
[
"metallic"
] | null |
mp-1183847
|
[
"Co",
"Pd"
] |
[
27,
27,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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0.3333333432674408,
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0.8302239775657654,
0.25
],
[
0.16977599263191223,
0.33955198526382446,
0.25
]
] |
{
"a": 5.492914199829102,
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"gamma": 120
}
| 194
|
CoPd3
|
hard_negative
| false
| null | 0
| 0.047054
| 0.047054
| true
|
[
"metallic"
] | null |
mp-1183849
|
[
"I",
"Ce"
] |
[
58,
58,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
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0.20825237035751343,
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0.5834952592849731,
0.75
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[
0.5834952592849731,
0.7917476296424866,
0.25
]
] |
{
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"c": 4.160589694976807,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeI3
|
hard_negative
| false
| null | 0.0462
| 0.112174
| -1.605981
| false
|
[
"halide"
] | null |
mp-1183851
|
[
"Dy",
"Os"
] |
[
66,
66,
76,
76,
76,
76,
76,
76
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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[
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0.8424890041351318,
0.25
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[
0.15751099586486816,
0.31502199172973633,
0.25
]
] |
{
"a": 5.837408065795898,
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"c": 4.607357978820801,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DyOs3
|
hard_negative
| false
| null | 0
| 0.641663
| 0.348188
| true
|
[
"metallic"
] | null |
mp-1183852
|
[
"Ce",
"Au"
] |
[
58,
58,
58,
58,
58,
58,
79,
79
] | 8
| 2
|
[
[
0.17927350103855133,
0.35854700207710266,
0.25
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[
0.6414530277252197,
0.8207265138626099,
0.25
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0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.721613883972168,
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"c": 5.232804298400879,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce3Au
|
hard_negative
| false
| null | 0
| 0.147569
| -0.180394
| true
|
[
"metallic"
] | null |
mp-1183856
|
[
"Dy",
"Er"
] |
[
66,
66,
68,
68,
68,
68,
68,
68
] | 8
| 2
|
[
[
0.3333333432674408,
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0.75
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0.6666666865348816,
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0.1662420928478241,
0.75
],
[
0.8337579369544983,
0.1662420928478241,
0.75
]
] |
{
"a": 7.199947834014893,
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"c": 5.5298686027526855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DyEr3
|
hard_negative
| false
| null | 0
| 0.011982
| 0.011982
| true
|
[
"metallic"
] | null |
mp-1183863
|
[
"Ce",
"Pm"
] |
[
58,
58,
61,
61,
61,
61,
61,
61
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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0.6662470102310181,
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0.833123505115509,
0.25
],
[
0.16687649488449097,
0.33375298976898193,
0.25
]
] |
{
"a": 7.338848114013672,
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"c": 5.982921123504639,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CePm3
|
hard_negative
| false
| null | 0
| 0.094282
| 0.094282
| true
|
[
"metallic"
] | null |
mp-1183865
|
[
"Ce",
"Er"
] |
[
58,
58,
68,
68,
68,
68,
68,
68
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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0.75
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0.8344820141792297,
0.25
],
[
0.16551800072193146,
0.3310360014438629,
0.25
]
] |
{
"a": 7.1145782470703125,
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"c": 5.688239097595215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeEr3
|
hard_negative
| false
| null | 0
| 0.063769
| 0.063769
| true
|
[
"metallic"
] | null |
mp-1183874
|
[
"Sc",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
21,
21
] | 8
| 2
|
[
[
0.34536999464035034,
0.17268499732017517,
0.75
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[
0.8273149728775024,
0.17268499732017517,
0.75
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[
0.8273149728775024,
0.6546300053596497,
0.75
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[
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0.17268499732017517,
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.598209857940674,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce3Sc
|
hard_negative
| false
| null | 0
| 0.129627
| 0.129627
| true
|
[
"metallic"
] | null |
mp-1183903
|
[
"Ge",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
32,
32
] | 8
| 2
|
[
[
0.3777430057525635,
0.18887150287628174,
0.75
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[
0.8111284971237183,
0.18887150287628174,
0.75
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0.8111284971237183,
0.6222569942474365,
0.75
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0.6222569942474365,
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0.25
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0.25
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0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 9.404563903808594,
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"c": 6.170939922332764,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cs3Ge
|
hard_negative
| false
| null | 0
| 0.332649
| 0.229932
| true
|
[
"metallic"
] | null |
mp-1183907
|
[
"Si",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
14,
14
] | 8
| 2
|
[
[
0.38231998682022095,
0.19115999341011047,
0.75
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[
0.8088399767875671,
0.19115999341011047,
0.75
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0.8088399767875671,
0.617680013179779,
0.75
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0.617680013179779,
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0.25
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[
0.19115999341011047,
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0.25
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[
0.19115999341011047,
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 9.536918640136719,
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"c": 5.93042516708374,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cs3Si
|
hard_negative
| false
| null | 0
| 0.42224
| 0.346384
| true
|
[
"metallic"
] | null |
mp-1183940
|
[
"K",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
19,
19
] | 8
| 2
|
[
[
0.16954456269741058,
0.33908912539482117,
0.25
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[
0.16954456269741058,
0.8304554224014282,
0.25
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[
0.6609108448028564,
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0.25
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[
0.8304554224014282,
0.6609108448028564,
0.75
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[
0.8304554224014282,
0.16954456269741058,
0.75
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[
0.33908912539482117,
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0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 10.786452293395996,
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"c": 8.70592975616455,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cs3K
|
hard_negative
| false
| null | 0
| 0.004742
| 0.004742
| true
|
[
"metallic"
] | null |
mp-1183952
|
[
"Sr",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
38,
38
] | 8
| 2
|
[
[
0.34120801091194153,
0.17060400545597076,
0.75
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[
0.8293960094451904,
0.17060400545597076,
0.75
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[
0.8293960094451904,
0.6587920188903809,
0.75
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[
0.6587920188903809,
0.8293960094451904,
0.25
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0.17060400545597076,
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0.25
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[
0.17060400545597076,
0.34120801091194153,
0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 8.207571983337402,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cs3Sr
|
hard_negative
| false
| null | 0
| 0.171511
| 0.171511
| true
|
[
"metallic"
] | null |
mp-1183957
|
[
"Cs",
"Ac"
] |
[
55,
55,
89,
89,
89,
89,
89,
89
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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[
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0.75
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[
0.8403944969177246,
0.1596055030822754,
0.75
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[
0.8403944969177246,
0.6807889938354492,
0.75
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[
0.6807889938354492,
0.8403944969177246,
0.25
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[
0.1596055030822754,
0.8403944969177246,
0.25
],
[
0.1596055030822754,
0.3192110061645508,
0.25
]
] |
{
"a": 8.436615943908691,
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"c": 6.559171199798584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CsAc3
|
hard_negative
| false
| null | 0
| 0.429507
| 0.429507
| true
|
[
"metallic"
] | null |
mp-1183960
|
[
"Ca",
"Eu"
] |
[
20,
20,
20,
20,
20,
20,
63,
63
] | 8
| 2
|
[
[
0.3330986797809601,
0.16654933989048004,
0.75
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[
0.8334506750106812,
0.16654933989048004,
0.75
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[
0.8334506750106812,
0.6669013500213623,
0.75
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[
0.6669013500213623,
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0.25
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[
0.16654933989048004,
0.8334506750106812,
0.25
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[
0.16654933989048004,
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0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.924853801727295,
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"c": 6.530420303344727,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ca3Eu
|
hard_negative
| false
| null | 0
| 0.016993
| 0.016993
| true
|
[
"metallic"
] | null |
mp-1183963
|
[
"Rb",
"Cs"
] |
[
55,
55,
37,
37,
37,
37,
37,
37
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
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0.75
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[
0.32840868830680847,
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0.75
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[
0.8357956409454346,
0.16420434415340424,
0.75
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[
0.8357956409454346,
0.6715912818908691,
0.75
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[
0.6715912818908691,
0.8357956409454346,
0.25
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[
0.16420434415340424,
0.8357956409454346,
0.25
],
[
0.16420434415340424,
0.32840868830680847,
0.25
]
] |
{
"a": 10.518824577331543,
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"c": 8.60376262664795,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CsRb3
|
hard_negative
| false
| null | 0
| 0.049405
| 0.049405
| true
|
[
"metallic"
] | null |
mp-1183989
|
[
"Cs",
"Pb"
] |
[
55,
55,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.2559831738471985,
0.12799158692359924,
0.75
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[
0.8720084428787231,
0.12799158692359924,
0.75
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[
0.8720084428787231,
0.7440168261528015,
0.75
],
[
0.7440168261528015,
0.8720084428787231,
0.25
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[
0.12799158692359924,
0.8720084428787231,
0.25
],
[
0.12799158692359924,
0.2559831738471985,
0.25
]
] |
{
"a": 8.254902839660645,
"b": 8.254902839660645,
"c": 5.7416768074035645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CsPb3
|
hard_negative
| false
| null | 0
| 0.057197
| -0.095292
| true
|
[
"metallic"
] | null |
mp-1183996
|
[
"F",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
9,
9
] | 8
| 2
|
[
[
0.32664600014686584,
0.16332300007343292,
0.75
],
[
0.8366770148277283,
0.16332300007343292,
0.75
],
[
0.8366770148277283,
0.6733540296554565,
0.75
],
[
0.6733540296554565,
0.8366770148277283,
0.25
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[
0.16332300007343292,
0.8366770148277283,
0.25
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[
0.16332300007343292,
0.32664600014686584,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.199153900146484,
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"c": 4.104724884033203,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cu3F
|
hard_negative
| false
| null | 0
| 0.457889
| -0.222747
| true
|
[
"halide",
"metallic"
] | null |
mp-1184000
|
[
"Ce",
"Pu"
] |
[
58,
58,
94,
94,
94,
94,
94,
94
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.1640074998140335,
0.328014999628067,
0.25
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[
0.6719849705696106,
0.8359925150871277,
0.25
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[
0.1640074998140335,
0.8359925150871277,
0.25
],
[
0.8359925150871277,
0.6719849705696106,
0.75
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[
0.328014999628067,
0.1640074998140335,
0.75
],
[
0.8359925150871277,
0.1640074998140335,
0.75
]
] |
{
"a": 6.752392292022705,
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"c": 5.212371826171875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CePu3
|
hard_negative
| false
| null | 0
| 0.200261
| 0.200261
| true
|
[
"metallic"
] | null |
mp-1184003
|
[
"Ce",
"Sm"
] |
[
58,
58,
62,
62,
62,
62,
62,
62
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33281901478767395,
0.16640950739383698,
0.75
],
[
0.8335905075073242,
0.16640950739383698,
0.75
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[
0.8335905075073242,
0.6671810150146484,
0.75
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[
0.6671810150146484,
0.8335905075073242,
0.25
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[
0.16640950739383698,
0.8335905075073242,
0.25
],
[
0.16640950739383698,
0.33281901478767395,
0.25
]
] |
{
"a": 7.202434539794922,
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"c": 5.859088897705078,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeSm3
|
hard_negative
| false
| null | 0
| 0.08991
| 0.08991
| true
|
[
"metallic"
] | null |
mp-1184004
|
[
"Cu",
"Au"
] |
[
29,
29,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3387136459350586,
0.1693568229675293,
0.75
],
[
0.8306431770324707,
0.1693568229675293,
0.75
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[
0.8306431770324707,
0.6612863540649414,
0.75
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[
0.6612863540649414,
0.8306431770324707,
0.25
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[
0.1693568229675293,
0.8306431770324707,
0.25
],
[
0.1693568229675293,
0.3387136459350586,
0.25
]
] |
{
"a": 5.638698577880859,
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"c": 4.70413064956665,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CuAu3
|
hard_negative
| false
| null | 0
| 0.015877
| -0.008192
| true
|
[
"metallic"
] | null |
mp-1184009
|
[
"Co",
"Ga"
] |
[
31,
31,
27,
27,
27,
27,
27,
27
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.33138999342918396,
0.16569499671459198,
0.75
],
[
0.8343049883842468,
0.16569499671459198,
0.75
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[
0.8343049883842468,
0.6686099767684937,
0.75
],
[
0.6686099767684937,
0.8343049883842468,
0.25
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[
0.16569499671459198,
0.8343049883842468,
0.25
],
[
0.16569499671459198,
0.33138999342918396,
0.25
]
] |
{
"a": 5.08568000793457,
"b": 5.08568000793457,
"c": 4.1105427742004395,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaCo3
|
hard_negative
| false
| null | 0
| 0.051692
| -0.046111
| true
|
[
"metallic"
] | null |
mp-1184017
|
[
"Cu",
"As"
] |
[
29,
29,
29,
29,
29,
29,
33,
33
] | 8
| 2
|
[
[
0.32503756880760193,
0.16251878440380096,
0.75
],
[
0.8374812006950378,
0.16251878440380096,
0.75
],
[
0.8374812006950378,
0.6749624013900757,
0.75
],
[
0.6749624013900757,
0.8374812006950378,
0.25
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[
0.16251878440380096,
0.8374812006950378,
0.25
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[
0.16251878440380096,
0.32503756880760193,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.265654563903809,
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"c": 4.26597785949707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cu3As
|
hard_negative
| false
| null | 0
| 0.056309
| 0.056309
| true
|
[
"metallic"
] | null |
mp-1184021
|
[
"Cu",
"Ge"
] |
[
29,
29,
29,
29,
29,
29,
32,
32
] | 8
| 2
|
[
[
0.3292165994644165,
0.16460829973220825,
0.75
],
[
0.8353917002677917,
0.16460829973220825,
0.75
],
[
0.8353917002677917,
0.6707834005355835,
0.75
],
[
0.6707834005355835,
0.8353917002677917,
0.25
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[
0.16460829973220825,
0.8353917002677917,
0.25
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[
0.16460829973220825,
0.3292165994644165,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.234658241271973,
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"c": 4.165492057800293,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cu3Ge
|
hard_negative
| false
| null | 0
| 0.022351
| 0.022351
| true
|
[
"metallic"
] | null |
mp-1184024
|
[
"Ga",
"Hg"
] |
[
31,
31,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33816298842430115,
0.16908149421215057,
0.75
],
[
0.8309184908866882,
0.16908149421215057,
0.75
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[
0.8309184908866882,
0.6618369817733765,
0.75
],
[
0.6618369817733765,
0.8309184908866882,
0.25
],
[
0.16908149421215057,
0.8309184908866882,
0.25
],
[
0.16908149421215057,
0.33816298842430115,
0.25
]
] |
{
"a": 6.644582271575928,
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"c": 5.299606800079346,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaHg3
|
hard_negative
| false
| null | 0
| 0.065078
| 0.065078
| true
|
[
"metallic"
] | null |
mp-1184026
|
[
"Cu",
"Ru"
] |
[
29,
29,
29,
29,
29,
29,
44,
44
] | 8
| 2
|
[
[
0.3287990093231201,
0.16439950466156006,
0.75
],
[
0.8356004953384399,
0.16439950466156006,
0.75
],
[
0.8356004953384399,
0.6712009906768799,
0.75
],
[
0.6712009906768799,
0.8356004953384399,
0.25
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[
0.16439950466156006,
0.8356004953384399,
0.25
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[
0.16439950466156006,
0.3287990093231201,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.258485794067383,
"b": 5.258485794067383,
"c": 4.2119879722595215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cu3Ru
|
hard_negative
| false
| null | 0
| 0.272753
| 0.272753
| true
|
[
"metallic"
] | null |
mp-1184027
|
[
"Cu",
"Rh"
] |
[
29,
29,
29,
29,
29,
29,
45,
45
] | 8
| 2
|
[
[
0.3278328776359558,
0.1639164388179779,
0.75
],
[
0.8360835313796997,
0.1639164388179779,
0.75
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[
0.8360835313796997,
0.6721671223640442,
0.75
],
[
0.6721671223640442,
0.8360835313796997,
0.25
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[
0.1639164388179779,
0.8360835313796997,
0.25
],
[
0.1639164388179779,
0.3278328776359558,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.178836345672607,
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"c": 4.18507719039917,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cu3Rh
|
hard_negative
| false
| null | 0
| 0.045627
| 0.045627
| true
|
[
"metallic"
] | null |
mp-1184029
|
[
"Si",
"Ga"
] |
[
31,
31,
31,
31,
31,
31,
14,
14
] | 8
| 2
|
[
[
0.3369489908218384,
0.1684744954109192,
0.75
],
[
0.8315255045890808,
0.1684744954109192,
0.75
],
[
0.8315255045890808,
0.6630510091781616,
0.75
],
[
0.6630510091781616,
0.8315255045890808,
0.25
],
[
0.1684744954109192,
0.8315255045890808,
0.25
],
[
0.1684744954109192,
0.3369489908218384,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.007728099822998,
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"c": 4.671532154083252,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ga3Si
|
hard_negative
| false
| null | 0
| 0.224062
| 0.224062
| true
|
[
"metallic"
] | null |
mp-1184036
|
[
"Ga",
"Ag"
] |
[
31,
31,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3357847332954407,
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0.75
],
[
0.832107663154602,
0.16789236664772034,
0.75
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0.832107663154602,
0.6642152667045593,
0.75
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[
0.6642152667045593,
0.832107663154602,
0.25
],
[
0.16789236664772034,
0.832107663154602,
0.25
],
[
0.16789236664772034,
0.3357847332954407,
0.25
]
] |
{
"a": 5.786384105682373,
"b": 5.786384105682373,
"c": 4.674280166625977,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaAg3
|
hard_negative
| false
| null | 0
| 0.033244
| 0.018001
| true
|
[
"metallic"
] | null |
mp-1184038
|
[
"I",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
53,
53
] | 8
| 2
|
[
[
0.4089129865169525,
0.20445649325847626,
0.75
],
[
0.7955434918403625,
0.20445649325847626,
0.75
],
[
0.7955434918403625,
0.5910869836807251,
0.75
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[
0.5910869836807251,
0.7955434918403625,
0.25
],
[
0.20445649325847626,
0.7955434918403625,
0.25
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[
0.20445649325847626,
0.4089129865169525,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 13.456321716308594,
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"c": 5.084613800048828,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cs3I
|
hard_negative
| false
| null | 0
| 0.150701
| -0.713872
| true
|
[
"halide",
"metallic"
] | null |
mp-1184049
|
[
"Ce",
"Eu"
] |
[
58,
58,
63,
63,
63,
63,
63,
63
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.33990201354026794,
0.16995100677013397,
0.75
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[
0.8300489783287048,
0.16995100677013397,
0.75
],
[
0.8300489783287048,
0.6600980162620544,
0.75
],
[
0.6600980162620544,
0.8300489783287048,
0.25
],
[
0.16995100677013397,
0.8300489783287048,
0.25
],
[
0.16995100677013397,
0.33990201354026794,
0.25
]
] |
{
"a": 7.761626243591309,
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"c": 6.308643817901611,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeEu3
|
hard_negative
| false
| null | 0
| 0.14883
| 0.14883
| true
|
[
"metallic"
] | null |
mp-1184058
|
[
"Ni",
"Ga"
] |
[
31,
31,
28,
28,
28,
28,
28,
28
] | 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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[
0.8358386754989624,
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0.75
],
[
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0.6716774106025696,
0.75
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[
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0.25
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[
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0.8358386754989624,
0.25
],
[
0.1641612946987152,
0.3283225893974304,
0.25
]
] |
{
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"b": 5.022619724273682,
"c": 4.061912536621094,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaNi3
|
hard_negative
| false
| null | 0
| 0.01727
| -0.261697
| true
|
[
"metallic"
] | null |
mp-1184122
|
[
"Al",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
13,
13
] | 8
| 2
|
[
[
0.17556951940059662,
0.35113903880119324,
0.25
],
[
0.17556951940059662,
0.8244304656982422,
0.25
],
[
0.6488609313964844,
0.8244304656982422,
0.25
],
[
0.8244304656982422,
0.6488609313964844,
0.75
],
[
0.35113903880119324,
0.17556951940059662,
0.75
],
[
0.8244304656982422,
0.17556951940059662,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.812227249145508,
"b": 6.812227249145508,
"c": 5.265440940856934,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Dy3Al
|
hard_negative
| false
| null | 0
| 0.019191
| -0.239015
| true
|
[
"metallic"
] | null |
mp-1184140
|
[
"Ga",
"Ge"
] |
[
31,
31,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3271229863166809,
0.16356149315834045,
0.75
],
[
0.8364384770393372,
0.16356149315834045,
0.75
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[
0.8364384770393372,
0.6728770136833191,
0.75
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[
0.6728770136833191,
0.8364384770393372,
0.25
],
[
0.16356149315834045,
0.8364384770393372,
0.25
],
[
0.16356149315834045,
0.3271229863166809,
0.25
]
] |
{
"a": 5.9850358963012695,
"b": 5.9850358963012695,
"c": 5.034952163696289,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaGe3
|
hard_negative
| false
| null | 0
| 0.254611
| 0.254611
| true
|
[
"metallic"
] | null |
mp-1184143
|
[
"Dy",
"Tm"
] |
[
66,
66,
69,
69,
69,
69,
69,
69
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1661418229341507,
0.3322836458683014,
0.25
],
[
0.6677163243293762,
0.8338581919670105,
0.25
],
[
0.1661418229341507,
0.8338581919670105,
0.25
],
[
0.8338581919670105,
0.6677163243293762,
0.75
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[
0.3322836458683014,
0.1661418229341507,
0.75
],
[
0.8338581919670105,
0.1661418229341507,
0.75
]
] |
{
"a": 7.166386604309082,
"b": 7.166386604309082,
"c": 5.507081031799316,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DyTm3
|
hard_negative
| false
| null | 0
| 0.001715
| 0.001715
| true
|
[
"metallic"
] | null |
mp-1184145
|
[
"Y",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
39,
39
] | 8
| 2
|
[
[
0.33237332105636597,
0.16618666052818298,
0.75
],
[
0.8338133692741394,
0.16618666052818298,
0.75
],
[
0.8338133692741394,
0.667626678943634,
0.75
],
[
0.667626678943634,
0.8338133692741394,
0.25
],
[
0.16618666052818298,
0.8338133692741394,
0.25
],
[
0.16618666052818298,
0.33237332105636597,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.296907424926758,
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"c": 5.609961032867432,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Dy3Y
|
hard_negative
| false
| null | 0
| 0.014646
| 0.014584
| true
|
[
"metallic"
] | null |
mp-1184149
|
[
"Y",
"Dy"
] |
[
66,
66,
39,
39,
39,
39,
39,
39
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33431002497673035,
0.16715501248836517,
0.75
],
[
0.8328449726104736,
0.16715501248836517,
0.75
],
[
0.8328449726104736,
0.6656899452209473,
0.75
],
[
0.6656899452209473,
0.8328449726104736,
0.25
],
[
0.16715501248836517,
0.8328449726104736,
0.25
],
[
0.16715501248836517,
0.33431002497673035,
0.25
]
] |
{
"a": 7.267746925354004,
"b": 7.267746925354004,
"c": 5.844053745269775,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DyY3
|
hard_negative
| false
| null | 0
| 0
| -0.000184
| true
|
[
"metallic"
] | null |
mp-1184171
|
[
"Al",
"Er"
] |
[
68,
68,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14780281484127045,
0.2956056296825409,
0.25
],
[
0.14780281484127045,
0.8521971702575684,
0.25
],
[
0.7043943405151367,
0.8521971702575684,
0.25
],
[
0.8521971702575684,
0.7043943405151367,
0.75
],
[
0.8521971702575684,
0.14780281484127045,
0.75
],
[
0.2956056296825409,
0.14780281484127045,
0.75
]
] |
{
"a": 6.173864364624023,
"b": 6.173864364624023,
"c": 4.587462902069092,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErAl3
|
hard_negative
| false
| null | 0
| 0
| -0.460333
| true
|
[
"metallic"
] | null |
mp-1184172
|
[
"Ag",
"Er"
] |
[
68,
68,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3159703016281128,
0.1579851508140564,
0.75
],
[
0.8420148491859436,
0.1579851508140564,
0.75
],
[
0.8420148491859436,
0.6840296983718872,
0.75
],
[
0.6840296983718872,
0.8420148491859436,
0.25
],
[
0.1579851508140564,
0.8420148491859436,
0.25
],
[
0.1579851508140564,
0.3159703016281128,
0.25
]
] |
{
"a": 6.175982475280762,
"b": 6.175982475280762,
"c": 4.831307888031006,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErAg3
|
hard_negative
| false
| null | 0
| 0.040457
| -0.215683
| true
|
[
"metallic"
] | null |
mp-1184173
|
[
"Cu",
"Sn"
] |
[
29,
29,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34467899799346924,
0.17233949899673462,
0.75
],
[
0.8276605010032654,
0.17233949899673462,
0.75
],
[
0.8276605010032654,
0.6553210020065308,
0.75
],
[
0.6553210020065308,
0.8276605010032654,
0.25
],
[
0.17233949899673462,
0.8276605010032654,
0.25
],
[
0.17233949899673462,
0.34467899799346924,
0.25
]
] |
{
"a": 6.622884273529053,
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"c": 5.004807949066162,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CuSn3
|
hard_negative
| false
| null | 0
| 0.2376
| 0.2376
| true
|
[
"metallic"
] | null |
mp-1184174
|
[
"Dy",
"Lu"
] |
[
66,
66,
66,
66,
66,
66,
71,
71
] | 8
| 2
|
[
[
0.1677251011133194,
0.3354502022266388,
0.25
],
[
0.1677251011133194,
0.8322749137878418,
0.25
],
[
0.6645498275756836,
0.8322749137878418,
0.25
],
[
0.8322749137878418,
0.6645498275756836,
0.75
],
[
0.8322749137878418,
0.1677251011133194,
0.75
],
[
0.3354502022266388,
0.1677251011133194,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.207582473754883,
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"c": 5.549989223480225,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Dy3Lu
|
hard_negative
| false
| null | 0
| 0.001872
| 0.001872
| true
|
[
"metallic"
] | null |
mp-1184175
|
[
"As",
"Er"
] |
[
68,
68,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3632749915122986,
0.1816374957561493,
0.75
],
[
0.8183624744415283,
0.1816374957561493,
0.75
],
[
0.8183624744415283,
0.6367250084877014,
0.75
],
[
0.6367250084877014,
0.8183624744415283,
0.25
],
[
0.1816374957561493,
0.8183624744415283,
0.25
],
[
0.1816374957561493,
0.3632749915122986,
0.25
]
] |
{
"a": 5.982553958892822,
"b": 5.982553958892822,
"c": 5.467685222625732,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErAs3
|
hard_negative
| false
| null | 0
| 0.288939
| -0.601785
| true
|
[
"metallic"
] | null |
mp-1184182
|
[
"Er",
"Bi"
] |
[
68,
68,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34510698914527893,
0.17255349457263947,
0.75
],
[
0.8274465203285217,
0.17255349457263947,
0.75
],
[
0.8274465203285217,
0.6548929810523987,
0.75
],
[
0.6548929810523987,
0.8274465203285217,
0.25
],
[
0.17255349457263947,
0.8274465203285217,
0.25
],
[
0.17255349457263947,
0.34510698914527893,
0.25
]
] |
{
"a": 6.823242664337158,
"b": 6.823242664337158,
"c": 6.004644870758057,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErBi3
|
hard_negative
| false
| null | 0
| 0.109894
| -0.394792
| true
|
[
"metallic"
] | null |
mp-1184184
|
[
"In",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
49,
49
] | 8
| 2
|
[
[
0.17056608200073242,
0.34113216400146484,
0.25
],
[
0.17056608200073242,
0.8294339179992676,
0.25
],
[
0.6588678359985352,
0.8294339179992676,
0.25
],
[
0.8294339179992676,
0.6588678359985352,
0.75
],
[
0.8294339179992676,
0.17056608200073242,
0.75
],
[
0.34113216400146484,
0.17056608200073242,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.752147197723389,
"b": 6.752147197723389,
"c": 5.573133945465088,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Er3In
|
hard_negative
| false
| null | 0
| 0.01242
| -0.332157
| true
|
[
"metallic"
] | null |
mp-1184189
|
[
"Er",
"Pb"
] |
[
68,
68,
68,
68,
68,
68,
82,
82
] | 8
| 2
|
[
[
0.16887614130973816,
0.3377522826194763,
0.25
],
[
0.16887614130973816,
0.8311238884925842,
0.25
],
[
0.6622477173805237,
0.8311238884925842,
0.25
],
[
0.8311238884925842,
0.6622477173805237,
0.75
],
[
0.8311238884925842,
0.16887614130973816,
0.75
],
[
0.3377522826194763,
0.16887614130973816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.796034336090088,
"b": 6.796034336090088,
"c": 5.5861124992370605,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Er3Pb
|
hard_negative
| false
| null | 0
| 0.105307
| -0.236493
| true
|
[
"metallic"
] | null |
mp-1184192
|
[
"Er",
"Tm"
] |
[
68,
68,
68,
68,
68,
68,
69,
69
] | 8
| 2
|
[
[
0.1668902188539505,
0.333780437707901,
0.25
],
[
0.6662195324897766,
0.8331097960472107,
0.25
],
[
0.1668902188539505,
0.8331097960472107,
0.25
],
[
0.8331097960472107,
0.6662195324897766,
0.75
],
[
0.333780437707901,
0.1668902188539505,
0.75
],
[
0.8331097960472107,
0.1668902188539505,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.089671611785889,
"b": 7.089671611785889,
"c": 5.693419456481934,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Er3Tm
|
hard_negative
| false
| null | 0
| 0
| -0.010057
| true
|
[
"metallic"
] | null |
mp-1184193
|
[
"Mg",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
12,
12
] | 8
| 2
|
[
[
0.3391024172306061,
0.16955120861530304,
0.75
],
[
0.8304488062858582,
0.6608975529670715,
0.75
],
[
0.8304488062858582,
0.16955120861530304,
0.75
],
[
0.16955120861530304,
0.8304488062858582,
0.25
],
[
0.16955120861530304,
0.3391024172306061,
0.25
],
[
0.6608975529670715,
0.8304488062858582,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.934696674346924,
"b": 6.934696674346924,
"c": 5.497907638549805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Er3Mg
|
hard_negative
| false
| null | 0
| 0.042899
| 0.016972
| true
|
[
"metallic"
] | null |
mp-1184195
|
[
"Ga",
"Er"
] |
[
68,
68,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.29381680488586426,
0.14690840244293213,
0.75
],
[
0.8530915975570679,
0.14690840244293213,
0.75
],
[
0.8530915975570679,
0.7061831951141357,
0.75
],
[
0.7061831951141357,
0.8530915975570679,
0.25
],
[
0.14690840244293213,
0.8530915975570679,
0.25
],
[
0.14690840244293213,
0.29381680488586426,
0.25
]
] |
{
"a": 6.194992542266846,
"b": 6.194992542266846,
"c": 4.477100849151611,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErGa3
|
hard_negative
| false
| null | 0
| 0
| -0.558429
| true
|
[
"metallic"
] | null |
mp-1184196
|
[
"Er",
"Lu"
] |
[
68,
68,
68,
68,
68,
68,
71,
71
] | 8
| 2
|
[
[
0.8328040838241577,
0.1671959012746811,
0.75
],
[
0.3343918025493622,
0.1671959012746811,
0.75
],
[
0.8328040838241577,
0.6656082272529602,
0.75
],
[
0.1671959012746811,
0.8328040838241577,
0.25
],
[
0.6656082272529602,
0.8328040838241577,
0.25
],
[
0.1671959012746811,
0.3343918025493622,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.141808032989502,
"b": 7.141808032989502,
"c": 5.4930033683776855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Er3Lu
|
hard_negative
| false
| null | 0
| 0.010897
| 0.010897
| true
|
[
"metallic"
] | null |
mp-1184203
|
[
"Sb",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
51,
51
] | 8
| 2
|
[
[
0.3501049876213074,
0.1750524938106537,
0.75
],
[
0.8249474763870239,
0.1750524938106537,
0.75
],
[
0.8249474763870239,
0.6498950123786926,
0.75
],
[
0.6498950123786926,
0.8249474763870239,
0.25
],
[
0.1750524938106537,
0.8249474763870239,
0.25
],
[
0.1750524938106537,
0.3501049876213074,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.2349443435668945,
"b": 7.2349443435668945,
"c": 5.776528835296631,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Eu3Sb
|
hard_negative
| false
| null | 0
| 0.108153
| -0.607687
| true
|
[
"metallic"
] | null |
mp-1184211
|
[
"O",
"Er"
] |
[
68,
68,
8,
8
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.9632456302642822,
"b": 3.9632456302642822,
"c": 4.760819911956787,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErO
|
hard_negative
| false
| null | 0
| 0.253365
| -3.127546
| true
|
[
"oxide",
"metallic"
] | null |
mp-1184274
|
[
"Sb",
"Er"
] |
[
68,
68,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34829801321029663,
0.17414900660514832,
0.75
],
[
0.8258510231971741,
0.17414900660514832,
0.75
],
[
0.8258510231971741,
0.6517019867897034,
0.75
],
[
0.6517019867897034,
0.8258510231971741,
0.25
],
[
0.17414900660514832,
0.8258510231971741,
0.25
],
[
0.17414900660514832,
0.34829801321029663,
0.25
]
] |
{
"a": 6.51824426651001,
"b": 6.51824426651001,
"c": 5.892652988433838,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErSb3
|
hard_negative
| false
| null | 0
| 0.086399
| -0.569137
| true
|
[
"metallic"
] | null |
mp-1184278
|
[
"Ga",
"Pd"
] |
[
31,
31,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3372747302055359,
0.16863736510276794,
0.75
],
[
0.8313626050949097,
0.16863736510276794,
0.75
],
[
0.8313626050949097,
0.6627252697944641,
0.75
],
[
0.6627252697944641,
0.8313626050949097,
0.25
],
[
0.16863736510276794,
0.8313626050949097,
0.25
],
[
0.16863736510276794,
0.3372747302055359,
0.25
]
] |
{
"a": 5.5612568855285645,
"b": 5.5612568855285645,
"c": 4.405418395996094,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaPd3
|
hard_negative
| false
| null | 0
| 0.056108
| -0.443031
| true
|
[
"metallic"
] | null |
mp-1184280
|
[
"Fe",
"W"
] |
[
26,
26,
26,
26,
26,
26,
74,
74
] | 8
| 2
|
[
[
0.3220849931240082,
0.1610424965620041,
0.75
],
[
0.8389574885368347,
0.1610424965620041,
0.75
],
[
0.8389574885368347,
0.6779149770736694,
0.75
],
[
0.6779149770736694,
0.8389574885368347,
0.25
],
[
0.1610424965620041,
0.8389574885368347,
0.25
],
[
0.1610424965620041,
0.3220849931240082,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.130556106567383,
"b": 5.130556106567383,
"c": 4.139091968536377,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Fe3W
|
hard_negative
| false
| null | 0
| 0.086891
| 0.06944
| true
|
[
"metallic"
] | null |
mp-1184285
|
[
"Ga",
"Sn"
] |
[
31,
31,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3366433382034302,
0.1683216691017151,
0.75
],
[
0.8316783308982849,
0.1683216691017151,
0.75
],
[
0.8316783308982849,
0.6633566617965698,
0.75
],
[
0.6633566617965698,
0.8316783308982849,
0.25
],
[
0.1683216691017151,
0.8316783308982849,
0.25
],
[
0.1683216691017151,
0.3366433382034302,
0.25
]
] |
{
"a": 6.4734601974487305,
"b": 6.4734601974487305,
"c": 5.549967288970947,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaSn3
|
hard_negative
| false
| null | 0
| 0.231195
| 0.231195
| true
|
[
"metallic"
] | null |
mp-1184289
|
[
"Ga",
"Hg"
] |
[
31,
31,
31,
31,
31,
31,
80,
80
] | 8
| 2
|
[
[
0.3213779926300049,
0.16068899631500244,
0.75
],
[
0.8393110036849976,
0.16068899631500244,
0.75
],
[
0.8393110036849976,
0.6786220073699951,
0.75
],
[
0.6786220073699951,
0.8393110036849976,
0.25
],
[
0.16068899631500244,
0.8393110036849976,
0.25
],
[
0.16068899631500244,
0.3213779926300049,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.134769916534424,
"b": 6.134769916534424,
"c": 5.1410651206970215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ga3Hg
|
hard_negative
| false
| null | 0
| 0.087075
| 0.087075
| true
|
[
"metallic"
] | null |
mp-1184294
|
[
"Fe",
"Ag"
] |
[
26,
26,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3388110101222992,
0.1694055050611496,
0.75
],
[
0.8305944800376892,
0.1694055050611496,
0.75
],
[
0.8305944800376892,
0.6611890196800232,
0.75
],
[
0.6611890196800232,
0.8305944800376892,
0.25
],
[
0.1694055050611496,
0.8305944800376892,
0.25
],
[
0.1694055050611496,
0.3388110101222992,
0.25
]
] |
{
"a": 5.777046203613281,
"b": 5.777046203613281,
"c": 4.6396660804748535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
FeAg3
|
hard_negative
| false
| null | 0
| 0.346759
| 0.346759
| true
|
[
"metallic"
] | null |
mp-1184298
|
[
"Fe",
"Re"
] |
[
26,
26,
75,
75,
75,
75,
75,
75
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3339490294456482,
0.1669745147228241,
0.75
],
[
0.8330254554748535,
0.1669745147228241,
0.75
],
[
0.8330254554748535,
0.6660509705543518,
0.75
],
[
0.6660509705543518,
0.8330254554748535,
0.25
],
[
0.1669745147228241,
0.8330254554748535,
0.25
],
[
0.1669745147228241,
0.3339490294456482,
0.25
]
] |
{
"a": 5.404298305511475,
"b": 5.404298305511475,
"c": 4.404223918914795,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
FeRe3
|
hard_negative
| false
| null | 0
| 0.014438
| 0.008737
| true
|
[
"metallic"
] | null |
mp-1184301
|
[
"Ga",
"Ag"
] |
[
31,
31,
31,
31,
31,
31,
47,
47
] | 8
| 2
|
[
[
0.3330009877681732,
0.1665004938840866,
0.75
],
[
0.8334994912147522,
0.1665004938840866,
0.75
],
[
0.8334994912147522,
0.6669989824295044,
0.75
],
[
0.6669989824295044,
0.8334994912147522,
0.25
],
[
0.1665004938840866,
0.8334994912147522,
0.25
],
[
0.1665004938840866,
0.3330009877681732,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.814356327056885,
"b": 5.814356327056885,
"c": 5.142810821533203,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ga3Ag
|
hard_negative
| false
| null | 0
| 0.081297
| 0.073675
| true
|
[
"metallic"
] | null |
mp-1184302
|
[
"Er",
"Tm"
] |
[
68,
68,
69,
69,
69,
69,
69,
69
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1664332002401352,
0.3328664004802704,
0.25
],
[
0.6671335697174072,
0.8335667848587036,
0.25
],
[
0.1664332002401352,
0.8335667848587036,
0.25
],
[
0.8335667848587036,
0.6671335697174072,
0.75
],
[
0.3328664004802704,
0.1664332002401352,
0.75
],
[
0.8335667848587036,
0.1664332002401352,
0.75
]
] |
{
"a": 7.063841342926025,
"b": 7.063841342926025,
"c": 5.685660362243652,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErTm3
|
hard_negative
| false
| null | 0
| 0
| -0.017941
| true
|
[
"metallic"
] | null |
mp-1184308
|
[
"Ga",
"Pt"
] |
[
31,
31,
31,
31,
31,
31,
78,
78
] | 8
| 2
|
[
[
0.3410690128803253,
0.17053450644016266,
0.75
],
[
0.8294655084609985,
0.17053450644016266,
0.75
],
[
0.8294655084609985,
0.6589310169219971,
0.75
],
[
0.6589310169219971,
0.8294655084609985,
0.25
],
[
0.17053450644016266,
0.8294655084609985,
0.25
],
[
0.17053450644016266,
0.3410690128803253,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.911687850952148,
"b": 5.911687850952148,
"c": 4.521800994873047,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ga3Pt
|
hard_negative
| false
| null | 0
| 0.302162
| -0.148788
| true
|
[
"metallic"
] | null |
mp-1184313
|
[
"Mg",
"Er"
] |
[
68,
68,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.32757917046546936,
0.16378958523273468,
0.75
],
[
0.8362104296684265,
0.672420859336853,
0.75
],
[
0.8362104296684265,
0.16378958523273468,
0.75
],
[
0.16378958523273468,
0.8362104296684265,
0.25
],
[
0.16378958523273468,
0.32757917046546936,
0.25
],
[
0.672420859336853,
0.8362104296684265,
0.25
]
] |
{
"a": 6.613341808319092,
"b": 6.613341808319092,
"c": 5.147115707397461,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErMg3
|
hard_negative
| false
| null | 0
| 0.009175
| -0.023894
| true
|
[
"metallic"
] | null |
mp-1184314
|
[
"Ga",
"Rh"
] |
[
31,
31,
31,
31,
31,
31,
45,
45
] | 8
| 2
|
[
[
0.3411110043525696,
0.1705555021762848,
0.75
],
[
0.8294445276260376,
0.1705555021762848,
0.75
],
[
0.8294445276260376,
0.6588889956474304,
0.75
],
[
0.6588889956474304,
0.8294445276260376,
0.25
],
[
0.1705555021762848,
0.8294445276260376,
0.25
],
[
0.1705555021762848,
0.3411110043525696,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.412598133087158,
"b": 5.412598133087158,
"c": 4.9381327629089355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ga3Rh
|
hard_negative
| false
| null | 0
| 0.216469
| -0.220281
| true
|
[
"metallic"
] | null |
mp-1184316
|
[
"Ga",
"Au"
] |
[
31,
31,
31,
31,
31,
31,
79,
79
] | 8
| 2
|
[
[
0.33427900075912476,
0.16713950037956238,
0.75
],
[
0.83286052942276,
0.16713950037956238,
0.75
],
[
0.83286052942276,
0.6657209992408752,
0.75
],
[
0.6657209992408752,
0.83286052942276,
0.25
],
[
0.16713950037956238,
0.83286052942276,
0.25
],
[
0.16713950037956238,
0.33427900075912476,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.29655647277832,
"b": 6.29655647277832,
"c": 4.290586948394775,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ga3Au
|
hard_negative
| false
| null | 0
| 0.156023
| -0.018824
| true
|
[
"metallic"
] | null |
mp-1184320
|
[
"O",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
8,
8
] | 8
| 2
|
[
[
0.16264300048351288,
0.32528600096702576,
0.25
],
[
0.16264300048351288,
0.8373569846153259,
0.25
],
[
0.6747140288352966,
0.8373569846153259,
0.25
],
[
0.8373569846153259,
0.6747140288352966,
0.75
],
[
0.8373569846153259,
0.16264300048351288,
0.75
],
[
0.32528600096702576,
0.16264300048351288,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.1093902587890625,
"b": 5.1093902587890625,
"c": 4.584289073944092,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Fe3O
|
hard_negative
| false
| null | 0
| 1.510953
| 0.770194
| true
|
[
"oxide",
"metallic"
] | null |
mp-1184324
|
[
"Fe",
"Sb"
] |
[
26,
26,
26,
26,
26,
26,
51,
51
] | 8
| 2
|
[
[
0.30445700883865356,
0.15222850441932678,
0.75
],
[
0.8477715253829956,
0.15222850441932678,
0.75
],
[
0.8477715253829956,
0.6955429911613464,
0.75
],
[
0.6955429911613464,
0.8477715253829956,
0.25
],
[
0.15222850441932678,
0.8477715253829956,
0.25
],
[
0.15222850441932678,
0.30445700883865356,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.493795871734619,
"b": 5.493795871734619,
"c": 4.359532833099365,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Fe3Sb
|
hard_negative
| false
| null | 0
| 0.085335
| 0.026834
| true
|
[
"metallic"
] | null |
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