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-16719
|
[
"Al",
"Tc"
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13,
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13,
13,
13,
13,
13,
13,
13,
13,
43,
43
] | 26
| 2
|
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{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 204
|
Al12Tc
|
hard_negative
| false
| null | 0
| 0
| -0.18013
| true
|
[
"metallic"
] | null |
mp-16791
|
[
"C",
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] | 132
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{
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| 204
|
KC10
|
general_inorganic
| false
| null | 0.6507
| 0.247484
| 0.209659
| false
| null | null |
mp-16975
|
[
"C",
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| 204
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SmC10
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hard_negative
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[
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mp-17674
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| 204
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Be17Ru3
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mp-452
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CoAs3
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| 204
|
Sc3Zn17
|
hard_negative
| false
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| -0.237314
| true
|
[
"metallic"
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mp-754430
|
[
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| 204
|
Mn7O12
|
hard_negative
| false
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| 0.055782
| -1.867478
| true
|
[
"oxide",
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mp-756478
|
[
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] | 32
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| 204
|
WO3
|
general_inorganic
| false
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| 0.010663
| -2.180197
| false
|
[
"oxide"
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mp-8182
|
[
"As",
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[
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45,
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{
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| 204
|
As3Rh
|
hard_negative
| false
| null | 0
| 0
| -0.498742
| true
|
[
"metallic"
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mp-971669
|
[
"Fe",
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| 2
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| 204
|
FeSb3
|
hard_negative
| false
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| 0
| -0.16701
| true
|
[
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mp-1014993
|
[
"N",
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[
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7,
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0.08244500309228897,
0.5824450254440308
],
[
0.08244500309228897,
0.5824450254440308,
0.9175549745559692
],
[
0.5824450254440308,
0.9175549745559692,
0.08244500309228897
],
[
0.4175550043582916,
0.4175550043582916,
0.4175550043582916
]
] |
{
"a": 4.759225845336914,
"b": 4.759225845336914,
"c": 4.759225845336914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
CrN2
|
hard_negative
| false
| null | 0
| 0.296759
| -0.202699
| true
|
[
"metallic"
] | null |
mp-1068
|
[
"S",
"Cu"
] |
[
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.8992775678634644,
0.10072241723537445,
0.6007224321365356
],
[
0.10072241723537445,
0.8992775678634644,
0.39927756786346436
],
[
0.8992775678634644,
0.39927756786346436,
0.10072241723537445
],
[
0.6007224321365356,
0.8992775678634644,
0.10072241723537445
],
[
0.6007224321365356,
0.6007224321365356,
0.6007224321365356
],
[
0.39927756786346436,
0.39927756786346436,
0.39927756786346436
],
[
0.39927756786346436,
0.10072241723537445,
0.8992775678634644
],
[
0.10072241723537445,
0.6007224321365356,
0.8992775678634644
]
] |
{
"a": 5.77921199798584,
"b": 5.77921199798584,
"c": 5.77921199798584,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
CuS2
|
hard_negative
| false
| null | 0
| 0.009139
| -0.176051
| true
|
[
"sulfide",
"metallic"
] | null |
mp-10720
|
[
"C",
"Th"
] |
[
90,
90,
90,
90,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.4329090118408203,
0.06709100306034088,
0.9329090118408203
],
[
0.06709100306034088,
0.9329090118408203,
0.4329090118408203
],
[
0.9329090118408203,
0.4329090118408203,
0.06709100306034088
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[
0.5670909881591797,
0.5670909881591797,
0.5670909881591797
],
[
0.4329090118408203,
0.4329090118408203,
0.4329090118408203
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[
0.06709100306034088,
0.5670909881591797,
0.9329090118408203
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[
0.9329090118408203,
0.06709100306034088,
0.5670909881591797
],
[
0.5670909881591797,
0.9329090118408203,
0.06709100306034088
]
] |
{
"a": 5.804760932922363,
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"c": 5.804760932922363,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
ThC2
|
hard_negative
| false
| null | 0
| 0.389277
| -0.004719
| true
|
[
"metallic"
] | null |
mp-1080852
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 72
| 2
|
[
[
0.4504997730255127,
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[
0.5495002269744873,
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[
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[
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[
0.9504997730255127,
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[
0.0495002381503582,
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[
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[
0.7793028354644775,
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[
0.3525744080543518,
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[
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[
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[
0.6656611561775208,
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0.16566118597984314,
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[
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[
0.8343388438224792,
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[
0.16566118597984314,
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[
0.2528489828109741,
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[
0.24715101718902588,
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[
0.7528489828109741,
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[
0.7471510171890259,
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[
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[
0.4517751932144165,
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[
0.04822482168674469,
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[
0.5482248067855835,
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[
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[
0.570189893245697,
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[
0.07018992304801941,
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[
0.929810106754303,
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[
0.5847630500793457,
0.4298100769519806,
0.21871982514858246
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[
0.9152369499206543,
0.570189893245697,
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[
0.08476302772760391,
0.07018992304801941,
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[
0.4152369797229767,
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[
0.21871982514858246,
0.5847630500793457,
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[
0.7187198400497437,
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[
0.7812801599502563,
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[
0.28128015995025635,
0.4152369797229767,
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[
0.570189893245697,
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0.4152369797229767
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[
0.4298100769519806,
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[
0.929810106754303,
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[
0.07018992304801941,
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[
0.4152369797229767,
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0.7812801599502563
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[
0.08476302772760391,
0.4298100769519806,
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[
0.9152369499206543,
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[
0.5847630500793457,
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[
0.7812801599502563,
0.4152369797229767,
0.570189893245697
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[
0.28128015995025635,
0.08476302772760391,
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],
[
0.21871982514858246,
0.9152369499206543,
0.929810106754303
],
[
0.7187198400497437,
0.5847630500793457,
0.07018992304801941
]
] |
{
"a": 17.542325973510742,
"b": 17.542325973510742,
"c": 17.542325973510742,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
CeSe2
|
general_inorganic
| false
| null | 1.0048
| 0.534064
| -1.405064
| false
| null | null |
mp-10844
|
[
"Te",
"Ir"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77
] | 12
| 2
|
[
[
0.36701399087905884,
0.13298599421977997,
0.8670139908790588
],
[
0.13298599421977997,
0.8670139908790588,
0.36701399087905884
],
[
0.8670139908790588,
0.36701399087905884,
0.13298599421977997
],
[
0.6329860091209412,
0.6329860091209412,
0.6329860091209412
],
[
0.36701399087905884,
0.36701399087905884,
0.36701399087905884
],
[
0.13298599421977997,
0.6329860091209412,
0.8670139908790588
],
[
0.8670139908790588,
0.13298599421977997,
0.6329860091209412
],
[
0.6329860091209412,
0.8670139908790588,
0.13298599421977997
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.5426249504089355,
"b": 6.5426249504089355,
"c": 6.5426249504089355,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
Te2Ir
|
hard_negative
| false
| null | 0
| 0.072232
| -0.294287
| true
|
[
"metallic"
] | null |
mp-1095224
|
[
"O",
"Pt"
] |
[
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.15874800086021423,
0.8412520289421082,
0.34125199913978577
],
[
0.8412520289421082,
0.34125199913978577,
0.15874800086021423
],
[
0.34125199913978577,
0.15874800086021423,
0.8412520289421082
],
[
0.6587479710578918,
0.6587479710578918,
0.6587479710578918
],
[
0.8412520289421082,
0.15874800086021423,
0.6587479710578918
],
[
0.15874800086021423,
0.6587479710578918,
0.8412520289421082
],
[
0.6587479710578918,
0.8412520289421082,
0.15874800086021423
],
[
0.34125199913978577,
0.34125199913978577,
0.34125199913978577
]
] |
{
"a": 4.99963903427124,
"b": 4.99963903427124,
"c": 4.99963903427124,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
PtO2
|
hard_negative
| false
| null | 0
| 0.085111
| -0.841492
| true
|
[
"oxide",
"metallic"
] | null |
mp-1095264
|
[
"O",
"Os"
] |
[
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.1504662036895752,
0.8495337963104248,
0.3495337963104248
],
[
0.8495337963104248,
0.3495337963104248,
0.1504662036895752
],
[
0.3495337963104248,
0.1504662036895752,
0.8495337963104248
],
[
0.6504662036895752,
0.6504662036895752,
0.6504662036895752
],
[
0.8495337963104248,
0.1504662036895752,
0.6504662036895752
],
[
0.1504662036895752,
0.6504662036895752,
0.8495337963104248
],
[
0.6504662036895752,
0.8495337963104248,
0.1504662036895752
],
[
0.3495337963104248,
0.3495337963104248,
0.3495337963104248
]
] |
{
"a": 4.896103858947754,
"b": 4.896103858947754,
"c": 4.896103858947754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
OsO2
|
hard_negative
| false
| null | 0
| 0.073421
| -1.26998
| true
|
[
"oxide",
"metallic"
] | null |
mp-1095353
|
[
"O",
"Ir"
] |
[
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.1501346379518509,
0.8498653769493103,
0.3498653769493103
],
[
0.8498653769493103,
0.3498653769493103,
0.1501346379518509
],
[
0.3498653769493103,
0.1501346379518509,
0.8498653769493103
],
[
0.6501346230506897,
0.6501346230506897,
0.6501346230506897
],
[
0.8498653769493103,
0.1501346379518509,
0.6501346230506897
],
[
0.1501346379518509,
0.6501346230506897,
0.8498653769493103
],
[
0.6501346230506897,
0.8498653769493103,
0.1501346379518509
],
[
0.3498653769493103,
0.3498653769493103,
0.3498653769493103
]
] |
{
"a": 4.903374671936035,
"b": 4.903374671936035,
"c": 4.903374671936035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
IrO2
|
hard_negative
| false
| null | 0
| 0.075629
| -1.185264
| true
|
[
"oxide",
"metallic"
] | null |
mp-1095440
|
[
"S",
"Cd"
] |
[
48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.09419375658035278,
0.9058062434196472,
0.4058062434196472
],
[
0.9058062434196472,
0.4058062434196472,
0.09419375658035278
],
[
0.4058062434196472,
0.09419375658035278,
0.9058062434196472
],
[
0.5941937565803528,
0.5941937565803528,
0.5941937565803528
],
[
0.9058062434196472,
0.09419375658035278,
0.5941937565803528
],
[
0.09419375658035278,
0.5941937565803528,
0.9058062434196472
],
[
0.5941937565803528,
0.9058062434196472,
0.09419375658035278
],
[
0.4058062434196472,
0.4058062434196472,
0.4058062434196472
]
] |
{
"a": 6.353451251983643,
"b": 6.353451251983643,
"c": 6.353451251983643,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
CdS2
|
general_inorganic
| false
| null | 1.1625
| 0.050767
| -0.466972
| false
|
[
"sulfide"
] | null |
mp-1095493
|
[
"Se",
"Cd"
] |
[
48,
48,
48,
48,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
0,
0
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[
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0.8974779844284058,
0.39747801423072815
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[
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0.6025220155715942,
0.6025220155715942,
0.6025220155715942
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[
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0.6025220155715942
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[
0.10252200067043304,
0.6025220155715942,
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[
0.6025220155715942,
0.8974779844284058,
0.10252200067043304
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[
0.39747801423072815,
0.39747801423072815,
0.39747801423072815
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 205
|
CdSe2
|
general_inorganic
| false
| null | 0.6142
| 0
| -0.635285
| false
| null | null |
mp-1095618
|
[
"N",
"Pt"
] |
[
78,
78,
78,
78,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
0,
0
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[
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0.9161030054092407,
0.4161030054092407
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0.9161030054092407,
0.4161030054092407,
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[
0.9161030054092407,
0.08389700204133987,
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[
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[
0.5838969945907593,
0.9161030054092407,
0.08389700204133987
],
[
0.4161030054092407,
0.4161030054092407,
0.4161030054092407
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
PtN2
|
general_inorganic
| false
| null | 1.3251
| 0.214806
| 0.214806
| false
| null | null |
mp-1101868
|
[
"N",
"Au"
] |
[
79,
79,
79,
79,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
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0
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[
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0.939765989780426,
0.439765989780426
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[
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0.439765989780426,
0.06023399904370308
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[
0.560234010219574,
0.560234010219574,
0.560234010219574
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[
0.939765989780426,
0.06023399904370308,
0.560234010219574
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[
0.06023399904370308,
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[
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0.06023399904370308
],
[
0.439765989780426,
0.439765989780426,
0.439765989780426
]
] |
{
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"c": 5.644038200378418,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
AuN2
|
hard_negative
| false
| null | 0
| 0.633648
| 0.633648
| true
|
[
"metallic"
] | null |
mp-1101975
|
[
"N",
"W"
] |
[
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
0,
0
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[
0.14945200085639954,
0.8505480289459229,
0.35054799914360046
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[
0.8505480289459229,
0.35054799914360046,
0.14945200085639954
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[
0.35054799914360046,
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0.8505480289459229
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[
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0.6494519710540771,
0.6494519710540771
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[
0.8505480289459229,
0.14945200085639954,
0.6494519710540771
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[
0.14945200085639954,
0.6494519710540771,
0.8505480289459229
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[
0.6494519710540771,
0.8505480289459229,
0.14945200085639954
],
[
0.35054799914360046,
0.35054799914360046,
0.35054799914360046
]
] |
{
"a": 5.018371105194092,
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"c": 5.018371105194092,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
WN2
|
hard_negative
| false
| null | 0
| 0.651046
| 0.186625
| true
|
[
"metallic"
] | null |
mp-1102002
|
[
"Fe",
"Te"
] |
[
26,
26,
26,
26,
52,
52,
52,
52,
52,
52,
52,
52
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
0,
0
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[
0.13192899525165558,
0.8680710196495056,
0.3680709898471832
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[
0.8680710196495056,
0.3680709898471832,
0.13192899525165558
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[
0.3680709898471832,
0.13192899525165558,
0.8680710196495056
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[
0.6319289803504944,
0.6319289803504944,
0.6319289803504944
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[
0.8680710196495056,
0.13192899525165558,
0.6319289803504944
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[
0.13192899525165558,
0.6319289803504944,
0.8680710196495056
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[
0.6319289803504944,
0.8680710196495056,
0.13192899525165558
],
[
0.3680709898471832,
0.3680709898471832,
0.3680709898471832
]
] |
{
"a": 6.271326065063477,
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"c": 6.271326065063477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
FeTe2
|
hard_negative
| false
| null | 0
| 0.04491
| -0.417085
| true
|
[
"metallic"
] | null |
mp-1102038
|
[
"H",
"Mg"
] |
[
12,
12,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
0,
0
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[
0.15606145560741425,
0.8439385294914246,
0.34393852949142456
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[
0.8439385294914246,
0.34393852949142456,
0.15606145560741425
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[
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0.15606145560741425,
0.8439385294914246
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[
0.6560614705085754,
0.6560614705085754,
0.6560614705085754
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[
0.8439385294914246,
0.15606145560741425,
0.6560614705085754
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[
0.15606145560741425,
0.6560614705085754,
0.8439385294914246
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[
0.6560614705085754,
0.8439385294914246,
0.15606145560741425
],
[
0.34393852949142456,
0.34393852949142456,
0.34393852949142456
]
] |
{
"a": 4.789234161376953,
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"c": 4.789234161376953,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
MgH2
|
general_inorganic
| false
| null | 2.9992
| 0.0353
| -0.247419
| false
| null | null |
mp-1102074
|
[
"N",
"Os"
] |
[
76,
76,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
0,
0
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[
0.08404400199651718,
0.9159560203552246,
0.4159559905529022
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[
0.9159560203552246,
0.4159559905529022,
0.08404400199651718
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[
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0.08404400199651718,
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0.5840439796447754,
0.5840439796447754,
0.5840439796447754
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[
0.9159560203552246,
0.08404400199651718,
0.5840439796447754
],
[
0.08404400199651718,
0.5840439796447754,
0.9159560203552246
],
[
0.5840439796447754,
0.9159560203552246,
0.08404400199651718
],
[
0.4159559905529022,
0.4159559905529022,
0.4159559905529022
]
] |
{
"a": 4.8785271644592285,
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"c": 4.8785271644592285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
OsN2
|
hard_negative
| false
| null | 0
| 0.638595
| 0.638595
| true
|
[
"metallic"
] | null |
mp-1102114
|
[
"N",
"Ta"
] |
[
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
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[
0,
0,
0
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[
0.14383000135421753,
0.8561699986457825,
0.35616999864578247
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[
0.8561699986457825,
0.35616999864578247,
0.14383000135421753
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[
0.35616999864578247,
0.14383000135421753,
0.8561699986457825
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[
0.6438300013542175,
0.6438300013542175,
0.6438300013542175
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[
0.8561699986457825,
0.14383000135421753,
0.6438300013542175
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[
0.14383000135421753,
0.6438300013542175,
0.8561699986457825
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[
0.6438300013542175,
0.8561699986457825,
0.14383000135421753
],
[
0.35616999864578247,
0.35616999864578247,
0.35616999864578247
]
] |
{
"a": 5.12884521484375,
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"c": 5.12884521484375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
TaN2
|
hard_negative
| false
| null | 0
| 0.764721
| -0.379043
| true
|
[
"metallic"
] | null |
mp-1102170
|
[
"O",
"Cr"
] |
[
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
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[
0.1382099986076355,
0.8617900013923645,
0.3617900013923645
],
[
0.8617900013923645,
0.3617900013923645,
0.1382099986076355
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[
0.3617900013923645,
0.1382099986076355,
0.8617900013923645
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[
0.6382099986076355,
0.6382099986076355,
0.6382099986076355
],
[
0.8617900013923645,
0.1382099986076355,
0.6382099986076355
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[
0.1382099986076355,
0.6382099986076355,
0.8617900013923645
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[
0.6382099986076355,
0.8617900013923645,
0.1382099986076355
],
[
0.3617900013923645,
0.3617900013923645,
0.3617900013923645
]
] |
{
"a": 4.836026191711426,
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"c": 4.836026191711426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
CrO2
|
hard_negative
| false
| null | 0
| 0.098451
| -1.94925
| true
|
[
"oxide",
"metallic"
] | null |
mp-1102235
|
[
"N",
"Ir"
] |
[
77,
77,
77,
77,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
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[
0,
0,
0
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[
0.08234100043773651,
0.9176589846611023,
0.4176590144634247
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[
0.9176589846611023,
0.4176590144634247,
0.08234100043773651
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[
0.4176590144634247,
0.08234100043773651,
0.9176589846611023
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[
0.5823410153388977,
0.5823410153388977,
0.5823410153388977
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[
0.9176589846611023,
0.08234100043773651,
0.5823410153388977
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[
0.08234100043773651,
0.5823410153388977,
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[
0.5823410153388977,
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0.08234100043773651
],
[
0.4176590144634247,
0.4176590144634247,
0.4176590144634247
]
] |
{
"a": 4.85559606552124,
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"c": 4.85559606552124,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
IrN2
|
hard_negative
| false
| null | 0
| 0.309483
| 0.309483
| true
|
[
"metallic"
] | null |
mp-1102261
|
[
"S",
"Ir"
] |
[
77,
77,
77,
77,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
0,
0
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[
0.1325879991054535,
0.8674119710922241,
0.3674120008945465
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[
0.8674119710922241,
0.3674120008945465,
0.1325879991054535
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[
0.3674120008945465,
0.1325879991054535,
0.8674119710922241
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[
0.6325880289077759,
0.6325880289077759,
0.6325880289077759
],
[
0.8674119710922241,
0.1325879991054535,
0.6325880289077759
],
[
0.1325879991054535,
0.6325880289077759,
0.8674119710922241
],
[
0.6325880289077759,
0.8674119710922241,
0.1325879991054535
],
[
0.3674120008945465,
0.3674120008945465,
0.3674120008945465
]
] |
{
"a": 5.745747089385986,
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"c": 5.745747089385986,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
IrS2
|
hard_negative
| false
| null | 0
| 0.113334
| -0.389411
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1102324
|
[
"Ni",
"Te"
] |
[
28,
28,
28,
28,
52,
52,
52,
52,
52,
52,
52,
52
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
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[
0,
0,
0
],
[
0.1347884237766266,
0.8652116060256958,
0.3652115762233734
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[
0.8652116060256958,
0.3652115762233734,
0.1347884237766266
],
[
0.3652115762233734,
0.1347884237766266,
0.8652116060256958
],
[
0.6347883939743042,
0.6347883939743042,
0.6347883939743042
],
[
0.8652116060256958,
0.1347884237766266,
0.6347883939743042
],
[
0.1347884237766266,
0.6347883939743042,
0.8652116060256958
],
[
0.6347883939743042,
0.8652116060256958,
0.1347884237766266
],
[
0.3652115762233734,
0.3652115762233734,
0.3652115762233734
]
] |
{
"a": 6.384335994720459,
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"c": 6.384335994720459,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
NiTe2
|
hard_negative
| false
| null | 0
| 0.06998
| -0.155359
| true
|
[
"metallic"
] | null |
mp-1102444
|
[
"C",
"U"
] |
[
92,
92,
92,
92,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
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[
0,
0,
0
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[
0.0765720009803772,
0.9234279990196228,
0.4234279990196228
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[
0.9234279990196228,
0.4234279990196228,
0.0765720009803772
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[
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[
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0.5765720009803772,
0.5765720009803772
],
[
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0.5765720009803772
],
[
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[
0.5765720009803772,
0.9234279990196228,
0.0765720009803772
],
[
0.4234279990196228,
0.4234279990196228,
0.4234279990196228
]
] |
{
"a": 5.394862174987793,
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"alpha": 90,
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"gamma": 90
}
| 205
|
UC2
|
hard_negative
| false
| null | 0
| 0.289835
| 0.047865
| true
|
[
"metallic"
] | null |
mp-1102515
|
[
"Zn",
"Se"
] |
[
30,
30,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
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0
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[
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[
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[
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[
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0.10852299630641937
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[
0.39147698879241943,
0.39147698879241943,
0.39147698879241943
]
] |
{
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"c": 6.374128818511963,
"alpha": 90,
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"gamma": 90
}
| 205
|
ZnSe2
|
general_inorganic
| false
| null | 0.7292
| 0
| -0.644162
| false
| null | null |
mp-1102591
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
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0
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[
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0.6591309905052185
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[
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0.1591310054063797
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[
0.3408690094947815,
0.3408690094947815,
0.3408690094947815
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
TiO2
|
general_inorganic
| false
| null | 1.1496
| 0.256584
| -3.251472
| false
|
[
"oxide"
] | null |
mp-1102743
|
[
"S",
"Zn"
] |
[
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
0,
0
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[
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0.8997536301612854,
0.399753600358963
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[
0.8997536301612854,
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[
0.399753600358963,
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[
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0.6002463698387146,
0.6002463698387146
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[
0.8997536301612854,
0.10024639219045639,
0.6002463698387146
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[
0.10024639219045639,
0.6002463698387146,
0.8997536301612854
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[
0.6002463698387146,
0.8997536301612854,
0.10024639219045639
],
[
0.399753600358963,
0.399753600358963,
0.399753600358963
]
] |
{
"a": 5.945430278778076,
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"c": 5.945430278778076,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
ZnS2
|
general_inorganic
| false
| null | 1.4156
| 0.145422
| -0.496377
| false
|
[
"sulfide"
] | null |
mp-1102811
|
[
"C",
"Si"
] |
[
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
0,
0
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[
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0.9177899956703186,
0.4177899956703186
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[
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[
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0.5822100043296814
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[
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0.0822099968791008,
0.5822100043296814
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[
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[
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0.0822099968791008
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[
0.4177899956703186,
0.4177899956703186,
0.4177899956703186
]
] |
{
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"gamma": 90
}
| 205
|
SiC2
|
hard_negative
| false
| null | 0
| 0.981459
| 0.777494
| true
|
[
"metallic"
] | null |
mp-1102845
|
[
"S",
"Ti"
] |
[
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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0
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[
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0.641959011554718
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[
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0.641959011554718
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[
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[
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0.14195899665355682
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[
0.358040988445282,
0.358040988445282,
0.358040988445282
]
] |
{
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"alpha": 90,
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}
| 205
|
TiS2
|
hard_negative
| false
| null | 0
| 0.321037
| -1.286477
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1103177
|
[
"Fe",
"Se"
] |
[
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
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0
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[
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0.8772681355476379,
0.37726813554763794
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[
0.8772681355476379,
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0.12273184955120087
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[
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[
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[
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0.12273184955120087
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[
0.37726813554763794,
0.37726813554763794,
0.37726813554763794
]
] |
{
"a": 5.766334533691406,
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"c": 5.766334533691406,
"alpha": 90,
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}
| 205
|
FeSe2
|
hard_negative
| false
| null | 0.0163
| 0.031989
| -0.637728
| false
| null | null |
mp-1103235
|
[
"Cu",
"Te"
] |
[
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | 12
| 2
|
[
[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
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0
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[
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0.8797064423561096,
0.3797064423561096
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0.3797064423561096,
0.12029355764389038
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0.6202935576438904
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[
0.8797064423561096,
0.12029355764389038,
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[
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[
0.6202935576438904,
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0.12029355764389038
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[
0.3797064423561096,
0.3797064423561096,
0.3797064423561096
]
] |
{
"a": 6.638275623321533,
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"c": 6.638275623321533,
"alpha": 90,
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"gamma": 90
}
| 205
|
CuTe2
|
hard_negative
| false
| null | 0
| 0.052835
| -0.003302
| true
|
[
"metallic"
] | null |
mp-1103359
|
[
"Co",
"Te"
] |
[
27,
27,
27,
27,
52,
52,
52,
52,
52,
52,
52,
52
] | 12
| 2
|
[
[
0,
0,
0.5
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[
0,
0.5,
0
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[
0.5,
0,
0
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[
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0.5
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[
0.6296308040618896,
0.37036922574043274,
0.8703691959381104
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[
0.37036922574043274,
0.8703691959381104,
0.6296308040618896
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[
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0.37036922574043274
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[
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0.12963077425956726
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[
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[
0.12963077425956726,
0.37036922574043274,
0.6296308040618896
],
[
0.8703691959381104,
0.8703691959381104,
0.8703691959381104
]
] |
{
"a": 6.362024784088135,
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"c": 6.362024784088135,
"alpha": 90,
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"gamma": 90
}
| 205
|
CoTe2
|
hard_negative
| false
| null | 0
| 0.023586
| -0.161294
| true
|
[
"metallic"
] | null |
mp-1103420
|
[
"N",
"Re"
] |
[
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
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0.5,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
0,
0
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[
0.14435899257659912,
0.8556410074234009,
0.3556410074234009
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[
0.8556410074234009,
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0.14435899257659912
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[
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0.8556410074234009
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[
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[
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0.14435899257659912,
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[
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0.8556410074234009
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[
0.6443589925765991,
0.8556410074234009,
0.14435899257659912
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[
0.3556410074234009,
0.3556410074234009,
0.3556410074234009
]
] |
{
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"c": 4.9655280113220215,
"alpha": 90,
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"gamma": 90
}
| 205
|
ReN2
|
hard_negative
| false
| null | 0
| 0.544071
| 0.504527
| true
|
[
"metallic"
] | null |
mp-1103427
|
[
"N",
"Pd"
] |
[
46,
46,
46,
46,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0.5,
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0
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[
0.5,
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[
0,
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0.5
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[
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[
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0.5681930184364319,
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[
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0.06819300353527069
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[
0.4318070113658905,
0.4318070113658905,
0.4318070113658905
]
] |
{
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}
| 205
|
PdN2
|
general_inorganic
| false
| null | 0.6002
| 0.237097
| 0.237097
| false
| null | null |
mp-1103590
|
[
"Mg",
"Se"
] |
[
12,
12,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
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[
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[
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[
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[
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0.10620254278182983
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[
0.39379745721817017,
0.39379745721817017,
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]
] |
{
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"alpha": 90,
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}
| 205
|
MgSe2
|
general_inorganic
| false
| null | 1.9685
| 0
| -1.133253
| false
| null | null |
mp-1196483
|
[
"O",
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] |
[
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83,
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83,
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83,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 2
|
[
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| 205
|
Bi2O3
|
general_inorganic
| false
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|
[
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mp-1199460
|
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{
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| 205
|
BCl
|
hard_negative
| false
| null | 0
| 0.011413
| -0.683695
| true
|
[
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mp-1207486
|
[
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[
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0.49111485481262207,
0.5053728222846985
],
[
0.24887877702713013,
0.008885160088539124,
0.0053728302009403706
],
[
0.7511212229728699,
0.9911148548126221,
0.9946271777153015
],
[
0.7488787770271301,
0.49111485481262207,
0.9946271777153015
],
[
0.2511212229728699,
0.5088851451873779,
0.0053728302009403706
],
[
0.5053728222846985,
0.2511212229728699,
0.9911148548126221
],
[
0.4946271777153015,
0.7488787770271301,
0.008885160088539124
],
[
0.0053728302009403706,
0.24887877702713013,
0.008885160088539124
],
[
0.9946271777153015,
0.7511212229728699,
0.9911148548126221
],
[
0.9946271777153015,
0.7488787770271301,
0.49111485481262207
],
[
0.0053728302009403706,
0.2511212229728699,
0.5088851451873779
],
[
0.4946271777153015,
0.7511212229728699,
0.5088851451873779
],
[
0.5053728222846985,
0.24887877702713013,
0.49111485481262207
],
[
0.2496492564678192,
0.2496492564678192,
0.2496492564678192
],
[
0.7503507137298584,
0.7503507137298584,
0.7503507137298584
],
[
0.2503507435321808,
0.7503507137298584,
0.7496492862701416
],
[
0.7503507137298584,
0.7496492862701416,
0.2503507435321808
],
[
0.7496492862701416,
0.2496492564678192,
0.2503507435321808
],
[
0.2496492564678192,
0.2503507435321808,
0.7496492862701416
],
[
0.7496492862701416,
0.2503507435321808,
0.7503507137298584
],
[
0.2503507435321808,
0.7496492862701416,
0.2496492564678192
]
] |
{
"a": 11.790754318237305,
"b": 11.790754318237305,
"c": 11.790754318237305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
ZrBr4
|
general_inorganic
| false
| null | 3.7707
| 0
| -1.791707
| false
|
[
"halide"
] | null |
mp-1212495
|
[
"P",
"Ge"
] |
[
32,
32,
32,
32,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.39684799313545227,
0.39684799313545227,
0.39684799313545227
],
[
0.6031519770622253,
0.6031519770622253,
0.6031519770622253
],
[
0.10315199941396713,
0.6031519770622253,
0.8968480229377747
],
[
0.6031519770622253,
0.8968480229377747,
0.10315199941396713
],
[
0.8968480229377747,
0.39684799313545227,
0.10315199941396713
],
[
0.39684799313545227,
0.10315199941396713,
0.8968480229377747
],
[
0.8968480229377747,
0.10315199941396713,
0.6031519770622253
],
[
0.10315199941396713,
0.8968480229377747,
0.39684799313545227
]
] |
{
"a": 5.996882915496826,
"b": 5.996882915496826,
"c": 5.996882915496826,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
GeP2
|
hard_negative
| false
| null | 0
| 0.088258
| 0.081784
| true
|
[
"metallic"
] | null |
mp-1212517
|
[
"Br",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40
| 2
|
[
[
0.12786653637886047,
0.12786653637886047,
0.12786653637886047
],
[
0.8721334338188171,
0.8721334338188171,
0.8721334338188171
],
[
0.3721334636211395,
0.8721334338188171,
0.6278665661811829
],
[
0.8721334338188171,
0.6278665661811829,
0.3721334636211395
],
[
0.6278665661811829,
0.12786653637886047,
0.3721334636211395
],
[
0.12786653637886047,
0.3721334636211395,
0.6278665661811829
],
[
0.6278665661811829,
0.3721334636211395,
0.8721334338188171
],
[
0.3721334636211395,
0.6278665661811829,
0.12786653637886047
],
[
0.9905211329460144,
0.5053048133850098,
0.2528822720050812
],
[
0.009478850290179253,
0.49469518661499023,
0.7471177577972412
],
[
0.5094788670539856,
0.49469518661499023,
0.7528822422027588
],
[
0.009478850290179253,
0.0053048101253807545,
0.24711772799491882
],
[
0.2528822720050812,
0.9905211329460144,
0.5053048133850098
],
[
0.4905211627483368,
0.5053048133850098,
0.24711772799491882
],
[
0.9905211329460144,
0.9946951866149902,
0.7528822422027588
],
[
0.7471177577972412,
0.009478850290179253,
0.49469518661499023
],
[
0.4905211627483368,
0.9946951866149902,
0.7471177577972412
],
[
0.7528822422027588,
0.5094788670539856,
0.49469518661499023
],
[
0.5094788670539856,
0.0053048101253807545,
0.2528822720050812
],
[
0.24711772799491882,
0.4905211627483368,
0.5053048133850098
],
[
0.24711772799491882,
0.009478850290179253,
0.0053048101253807545
],
[
0.7528822422027588,
0.9905211329460144,
0.9946951866149902
],
[
0.7471177577972412,
0.4905211627483368,
0.9946951866149902
],
[
0.2528822720050812,
0.5094788670539856,
0.0053048101253807545
],
[
0.5053048133850098,
0.2528822720050812,
0.9905211329460144
],
[
0.49469518661499023,
0.7471177577972412,
0.009478850290179253
],
[
0.0053048101253807545,
0.24711772799491882,
0.009478850290179253
],
[
0.9946951866149902,
0.7528822422027588,
0.9905211329460144
],
[
0.9946951866149902,
0.7471177577972412,
0.4905211627483368
],
[
0.0053048101253807545,
0.2528822720050812,
0.5094788670539856
],
[
0.49469518661499023,
0.7528822422027588,
0.5094788670539856
],
[
0.5053048133850098,
0.24711772799491882,
0.4905211627483368
],
[
0.24793614447116852,
0.24793614447116852,
0.24793614447116852
],
[
0.7520638704299927,
0.7520638704299927,
0.7520638704299927
],
[
0.2520638406276703,
0.7520638704299927,
0.7479361295700073
],
[
0.7520638704299927,
0.7479361295700073,
0.2520638406276703
],
[
0.7479361295700073,
0.24793614447116852,
0.2520638406276703
],
[
0.24793614447116852,
0.2520638406276703,
0.7479361295700073
],
[
0.7479361295700073,
0.2520638406276703,
0.7520638704299927
],
[
0.2520638406276703,
0.7479361295700073,
0.24793614447116852
]
] |
{
"a": 11.751945495605469,
"b": 11.751945495605469,
"c": 11.751945495605469,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
HfBr4
|
general_inorganic
| false
| null | 4.2933
| 0
| -1.815219
| false
|
[
"halide"
] | null |
mp-1245822
|
[
"Co",
"Pt"
] |
[
27,
27,
27,
27,
78,
78,
78,
78,
78,
78,
78,
78
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.3698163330554962,
0.13018366694450378,
0.8698163628578186
],
[
0.13018366694450378,
0.8698163628578186,
0.3698163330554962
],
[
0.8698163628578186,
0.3698163330554962,
0.13018366694450378
],
[
0.6301836371421814,
0.6301836371421814,
0.6301836371421814
],
[
0.3698163330554962,
0.3698163330554962,
0.3698163330554962
],
[
0.13018366694450378,
0.6301836371421814,
0.8698163628578186
],
[
0.8698163628578186,
0.13018366694450378,
0.6301836371421814
],
[
0.6301836371421814,
0.8698163628578186,
0.13018366694450378
]
] |
{
"a": 5.812404155731201,
"b": 5.812404155731201,
"c": 5.812404155731201,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
CoPt2
|
hard_negative
| false
| null | 0
| 0.618025
| 0.561954
| true
|
[
"metallic"
] | null |
mp-1356
|
[
"Pd",
"Sb"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
46,
46,
46,
46
] | 12
| 2
|
[
[
0.3738102614879608,
0.3738102614879608,
0.3738102614879608
],
[
0.12618973851203918,
0.6261897683143616,
0.8738102316856384
],
[
0.8738102316856384,
0.12618973851203918,
0.6261897683143616
],
[
0.6261897683143616,
0.8738102316856384,
0.12618973851203918
],
[
0.6261897683143616,
0.6261897683143616,
0.6261897683143616
],
[
0.8738102316856384,
0.3738102614879608,
0.12618973851203918
],
[
0.12618973851203918,
0.8738102316856384,
0.3738102614879608
],
[
0.3738102614879608,
0.12618973851203918,
0.8738102316856384
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 6.521291732788086,
"b": 6.521291732788086,
"c": 6.521291732788086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
Sb2Pd
|
hard_negative
| false
| null | 0
| 0
| -0.346604
| true
|
[
"metallic"
] | null |
mp-1455
|
[
"S",
"Mn"
] |
[
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.11921299993991852,
0.8807870149612427,
0.3807869851589203
],
[
0.8807870149612427,
0.3807869851589203,
0.11921299993991852
],
[
0.3807869851589203,
0.11921299993991852,
0.8807870149612427
],
[
0.6192129850387573,
0.6192129850387573,
0.6192129850387573
],
[
0.8807870149612427,
0.11921299993991852,
0.6192129850387573
],
[
0.11921299993991852,
0.6192129850387573,
0.8807870149612427
],
[
0.6192129850387573,
0.8807870149612427,
0.11921299993991852
],
[
0.3807869851589203,
0.3807869851589203,
0.3807869851589203
]
] |
{
"a": 5.523153781890869,
"b": 5.523153781890869,
"c": 5.523153781890869,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
MnS2
|
hard_negative
| false
| null | 0
| 0.110634
| -0.68887
| true
|
[
"sulfide",
"metallic"
] | null |
mp-15619
|
[
"Ga",
"As"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
33,
33,
33,
33,
33,
33,
33,
33
] | 16
| 2
|
[
[
0.34164100885391235,
0.34164100885391235,
0.34164100885391235
],
[
0.15835900604724884,
0.6583589911460876,
0.8416410088539124
],
[
0.8416410088539124,
0.15835900604724884,
0.6583589911460876
],
[
0.6583589911460876,
0.8416410088539124,
0.15835900604724884
],
[
0.6583589911460876,
0.6583589911460876,
0.6583589911460876
],
[
0.8416410088539124,
0.34164100885391235,
0.15835900604724884
],
[
0.15835900604724884,
0.8416410088539124,
0.34164100885391235
],
[
0.34164100885391235,
0.15835900604724884,
0.8416410088539124
],
[
0.14098499715328217,
0.14098499715328217,
0.14098499715328217
],
[
0.35901498794555664,
0.8590149879455566,
0.6409850120544434
],
[
0.6409850120544434,
0.35901498794555664,
0.8590149879455566
],
[
0.8590149879455566,
0.6409850120544434,
0.35901498794555664
],
[
0.8590149879455566,
0.8590149879455566,
0.8590149879455566
],
[
0.6409850120544434,
0.14098499715328217,
0.35901498794555664
],
[
0.35901498794555664,
0.6409850120544434,
0.14098499715328217
],
[
0.14098499715328217,
0.35901498794555664,
0.6409850120544434
]
] |
{
"a": 7.05311393737793,
"b": 7.05311393737793,
"c": 7.05311393737793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
GaAs
|
hard_negative
| false
| null | 0
| 0.144024
| -0.302253
| true
|
[
"metallic"
] | null |
mp-15621
|
[
"Al",
"Sb"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
51,
51,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0.34305500984191895,
0.34305500984191895,
0.34305500984191895
],
[
0.15694500505924225,
0.656944990158081,
0.843055009841919
],
[
0.843055009841919,
0.15694500505924225,
0.656944990158081
],
[
0.656944990158081,
0.843055009841919,
0.15694500505924225
],
[
0.656944990158081,
0.656944990158081,
0.656944990158081
],
[
0.843055009841919,
0.34305500984191895,
0.15694500505924225
],
[
0.15694500505924225,
0.843055009841919,
0.34305500984191895
],
[
0.34305500984191895,
0.15694500505924225,
0.843055009841919
],
[
0.1409049928188324,
0.1409049928188324,
0.1409049928188324
],
[
0.3590950071811676,
0.8590949773788452,
0.6409050226211548
],
[
0.6409050226211548,
0.3590950071811676,
0.8590949773788452
],
[
0.8590949773788452,
0.6409050226211548,
0.3590950071811676
],
[
0.8590949773788452,
0.8590949773788452,
0.8590949773788452
],
[
0.6409050226211548,
0.1409049928188324,
0.3590950071811676
],
[
0.3590950071811676,
0.6409050226211548,
0.1409049928188324
],
[
0.1409049928188324,
0.3590950071811676,
0.6409050226211548
]
] |
{
"a": 7.612633228302002,
"b": 7.612633228302002,
"c": 7.612633228302002,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
AlSb
|
general_inorganic
| false
| null | 0.7753
| 0.117002
| -0.135973
| false
| null | null |
mp-1746
|
[
"F",
"Mg"
] |
[
12,
12,
12,
12,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.33992698788642883,
0.16007299721240997,
0.8399270176887512
],
[
0.16007299721240997,
0.8399270176887512,
0.33992698788642883
],
[
0.8399270176887512,
0.33992698788642883,
0.16007299721240997
],
[
0.6600729823112488,
0.6600729823112488,
0.6600729823112488
],
[
0.33992698788642883,
0.33992698788642883,
0.33992698788642883
],
[
0.16007299721240997,
0.6600729823112488,
0.8399270176887512
],
[
0.8399270176887512,
0.16007299721240997,
0.6600729823112488
],
[
0.6600729823112488,
0.8399270176887512,
0.16007299721240997
]
] |
{
"a": 5.012339115142822,
"b": 5.012339115142822,
"c": 5.012339115142822,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
MgF2
|
general_inorganic
| false
| null | 6.7193
| 0.066078
| -3.757962
| false
|
[
"halide"
] | null |
mp-20066
|
[
"C",
"O"
] |
[
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
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0.12253697961568832
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[
0.12253697961568832,
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] |
{
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"alpha": 90,
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}
| 205
|
CO2
|
general_inorganic
| false
| null | 6.6332
| 0
| -1.768723
| false
|
[
"oxide"
] | null |
mp-20284
|
[
"F",
"Pd"
] |
[
46,
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0,
0.5,
0.5
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[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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0
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0.657487690448761
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[
0.657487690448761,
0.842512309551239,
0.15748770534992218
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] |
{
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"alpha": 90,
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}
| 205
|
PdF2
|
hard_negative
| false
| null | 0
| 0
| -1.379162
| true
|
[
"halide",
"metallic"
] | null |
mp-2030
|
[
"S",
"Ru"
] |
[
44,
44,
44,
44,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
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0.5
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[
0.5,
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0
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[
0.5,
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0.5
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[
0.6117958426475525,
0.8882041573524475,
0.1117958277463913
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] |
{
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"c": 5.630609512329102,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
RuS2
|
general_inorganic
| false
| null | 0.6684
| 0
| -0.687351
| false
|
[
"sulfide"
] | null |
mp-20465
|
[
"As",
"Pd"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
46,
46,
46,
46
] | 12
| 2
|
[
[
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[
0.11584673076868057,
0.8841532468795776,
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[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
0,
0
]
] |
{
"a": 6.027775287628174,
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"alpha": 90,
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}
| 205
|
As2Pd
|
hard_negative
| false
| null | 0
| 0
| -0.352124
| true
|
[
"metallic"
] | null |
mp-2070
|
[
"S",
"Co"
] |
[
27,
27,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
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0.5
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[
0.5,
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0
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[
0.5,
0,
0.5
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[
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0
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[
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[
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[
0.6091241240501404,
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]
] |
{
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"alpha": 90,
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}
| 205
|
CoS2
|
hard_negative
| false
| null | 0
| 0
| -0.454813
| true
|
[
"sulfide",
"metallic"
] | null |
mp-20901
|
[
"Ni",
"Se"
] |
[
28,
28,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
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0
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[
0.5,
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[
0.5,
0.5,
0
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[
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0.5
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[
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[
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[
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[
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0.3856550455093384
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[
0.3856550455093384,
0.11434495449066162,
0.8856550455093384
]
] |
{
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"c": 6.0261640548706055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
NiSe2
|
hard_negative
| false
| null | 0
| 0
| -0.319801
| true
|
[
"metallic"
] | null |
mp-20905
|
[
"S",
"Os"
] |
[
76,
76,
76,
76,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0.5,
0.5
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[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
0,
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0
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[
0.385297954082489,
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0.385297954082489,
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[
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[
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0.614702045917511
],
[
0.614702045917511,
0.885297954082489,
0.11470203846693039
]
] |
{
"a": 5.640110015869141,
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"c": 5.640110015869141,
"alpha": 90,
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"gamma": 90
}
| 205
|
OsS2
|
hard_negative
| false
| null | 0
| 0
| -0.484088
| true
|
[
"sulfide",
"metallic"
] | null |
mp-21065
|
[
"Si",
"P"
] |
[
14,
14,
14,
14,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
0,
0.5,
0.5
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[
0.5,
0.5,
0
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[
0.5,
0,
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[
0,
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0
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[
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[
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[
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0.8917131423950195
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[
0.39171311259269714,
0.39171311259269714,
0.39171311259269714
]
] |
{
"a": 5.720668315887451,
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"c": 5.720668315887451,
"alpha": 90,
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}
| 205
|
SiP2
|
hard_negative
| false
| null | 0
| 0.01529
| -0.1271
| true
|
[
"metallic"
] | null |
mp-21268
|
[
"Si",
"As"
] |
[
14,
14,
14,
14,
33,
33,
33,
33,
33,
33,
33,
33
] | 12
| 2
|
[
[
0,
0,
0
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[
0.5,
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[
0.5,
0.5,
0
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[
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0.5
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[
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[
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[
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[
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[
0.11571300029754639,
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0.3842869997024536
],
[
0.3842869997024536,
0.11571300029754639,
0.8842869997024536
]
] |
{
"a": 6.104013919830322,
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"c": 6.104013919830322,
"alpha": 90,
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}
| 205
|
SiAs2
|
hard_negative
| false
| null | 0
| 0.117796
| 0.008532
| true
|
[
"metallic"
] | null |
mp-21321
|
[
"Mn",
"Se"
] |
[
25,
25,
25,
25,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0,
0
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[
0.5,
0,
0.5
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[
0.5,
0.5,
0
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[
0,
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0.5
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[
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[
0.12912920117378235,
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[
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[
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[
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[
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[
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0.37087079882621765
],
[
0.37087079882621765,
0.12912920117378235,
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]
] |
{
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"c": 6.225742340087891,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
MnSe2
|
hard_negative
| false
| null | 0
| 0.069208
| -0.56406
| true
|
[
"metallic"
] | null |
mp-2142
|
[
"Te",
"Os"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
76,
76,
76,
76
] | 12
| 2
|
[
[
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[
0.12708210945129395,
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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,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
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"alpha": 90,
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}
| 205
|
Te2Os
|
hard_negative
| false
| null | 0
| 0
| -0.159074
| true
|
[
"metallic"
] | null |
mp-21873
|
[
"Ni",
"As"
] |
[
28,
28,
28,
28,
33,
33,
33,
33,
33,
33,
33,
33
] | 12
| 2
|
[
[
0,
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0
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[
0.5,
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0.5
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[
0.5,
0.5,
0
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[
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[
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[
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[
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[
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[
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[
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[
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],
[
0.37806302309036255,
0.12193697690963745,
0.8780630230903625
]
] |
{
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"alpha": 90,
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}
| 205
|
NiAs2
|
hard_negative
| false
| null | 0
| 0.019985
| -0.260922
| true
|
[
"metallic"
] | null |
mp-21893
|
[
"Mn",
"Te"
] |
[
25,
25,
25,
25,
52,
52,
52,
52,
52,
52,
52,
52
] | 12
| 2
|
[
[
0,
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0
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[
0.5,
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[
0.5,
0.5,
0
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[
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[
0.385464072227478,
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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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0.385464072227478
],
[
0.385464072227478,
0.11453592032194138,
0.885464072227478
]
] |
{
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}
| 205
|
MnTe2
|
hard_negative
| false
| null | 0
| 0
| -0.42264
| true
|
[
"metallic"
] | null |
mp-22309
|
[
"Co",
"Se"
] |
[
27,
27,
27,
27,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0,
0
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[
0.5,
0,
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[
0.3814038336277008,
0.11859617382287979,
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{
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"c": 5.883651256561279,
"alpha": 90,
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"gamma": 90
}
| 205
|
CoSe2
|
hard_negative
| false
| null | 0
| 0.011591
| -0.334088
| true
|
[
"metallic"
] | null |
mp-22555
|
[
"S",
"Rh"
] |
[
45,
45,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
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0.5
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[
0.5,
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0
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[
0.5,
0,
0.5
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0
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0.6076955199241638
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[
0.6076955199241638,
0.8923044800758362,
0.10769553482532501
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] |
{
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"c": 5.729734420776367,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
RhS2
|
hard_negative
| false
| null | 0
| 0.044848
| -0.464837
| true
|
[
"sulfide",
"metallic"
] | null |
mp-226
|
[
"S",
"Fe"
] |
[
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
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0.5
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[
0.5,
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0
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[
0.5,
0,
0.5
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0
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0.6146198511123657
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0.6146198511123657
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[
0.6146198511123657,
0.8853801488876343,
0.11461985856294632
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] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
FeS2
|
general_inorganic
| false
| null | 0.4572
| 0.010059
| -0.837418
| false
|
[
"sulfide"
] | null |
mp-22619
|
[
"P",
"Ni"
] |
[
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
0,
0.5,
0.5
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[
0.5,
0.5,
0
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[
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0
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0.6152759790420532
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[
0.6152759790420532,
0.8847240209579468,
0.11527596414089203
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 205
|
NiP2
|
hard_negative
| false
| null | 0
| 0
| -0.407919
| true
|
[
"metallic"
] | null |
mp-2280
|
[
"Cu",
"Se"
] |
[
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0,
0
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0.5,
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0.5,
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[
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[
0.39030787348747253,
0.10969212651252747,
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{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
CuSe2
|
hard_negative
| false
| null | 0
| 0.006502
| -0.127359
| true
|
[
"metallic"
] | null |
mp-2282
|
[
"S",
"Ni"
] |
[
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
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0
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0.6049250960350037
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[
0.10492508858442307,
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 205
|
NiS2
|
hard_negative
| false
| null | 0
| 0.015161
| -0.576365
| true
|
[
"sulfide",
"metallic"
] | null |
mp-22846
|
[
"S",
"In"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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49,
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49,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 72
| 2
|
[
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[
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[
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[
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[
0.07529400289058685,
0.42470601201057434,
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]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 205
|
In5S4
|
hard_negative
| false
| null | 0
| 0.07945
| -0.527978
| true
|
[
"sulfide",
"metallic"
] | null |
mp-22864
|
[
"Pt",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
78,
78,
78,
78
] | 12
| 2
|
[
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[
0.12921540439128876,
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0.62921541929245,
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[
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[
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[
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[
0.37078458070755005,
0.12921540439128876,
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[
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[
0.5,
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0.5
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[
0.5,
0.5,
0
],
[
0,
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0.5
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 205
|
Bi2Pt
|
hard_negative
| false
| null | 0
| 0.008361
| -0.27696
| true
|
[
"metallic"
] | null |
mp-2310
|
[
"O",
"Cd"
] |
[
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
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[
0.9196760058403015,
0.5803239941596985,
0.4196760058403015
]
] |
{
"a": 5.404716968536377,
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"c": 5.404716968536377,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
CdO2
|
general_inorganic
| false
| null | 1.2535
| 0.056234
| -0.8412
| false
|
[
"oxide"
] | null |
mp-23182
|
[
"Sn",
"I"
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 40
| 2
|
[
[
0.13170219957828522,
0.13170219957828522,
0.13170219957828522
],
[
0.3682977855205536,
0.868297815322876,
0.631702184677124
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[
0.631702184677124,
0.3682977855205536,
0.868297815322876
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[
0.868297815322876,
0.631702184677124,
0.3682977855205536
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[
0.868297815322876,
0.868297815322876,
0.868297815322876
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[
0.631702184677124,
0.13170219957828522,
0.3682977855205536
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[
0.3682977855205536,
0.631702184677124,
0.13170219957828522
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[
0.13170219957828522,
0.3682977855205536,
0.631702184677124
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[
0.254611998796463,
0.254611998796463,
0.254611998796463
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[
0.2453879863023758,
0.7453879714012146,
0.7546120285987854
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[
0.7546120285987854,
0.2453879863023758,
0.7453879714012146
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[
0.7453879714012146,
0.7546120285987854,
0.2453879863023758
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[
0.7453879714012146,
0.7453879714012146,
0.7453879714012146
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[
0.7546120285987854,
0.254611998796463,
0.2453879863023758
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[
0.2453879863023758,
0.7546120285987854,
0.254611998796463
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[
0.254611998796463,
0.2453879863023758,
0.7546120285987854
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[
0.013378630392253399,
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[
0.25515881180763245,
0.013378630392253399,
0.00411796011030674
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[
0.00411796011030674,
0.25515881180763245,
0.013378630392253399
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[
0.4958820343017578,
0.7448412179946899,
0.5133786201477051
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[
0.7551587820053101,
0.4866213798522949,
0.9958820343017578
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[
0.9958820343017578,
0.7551587820053101,
0.4866213798522949
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[
0.24484120309352875,
0.9866213798522949,
0.5041179656982422
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[
0.7448412179946899,
0.5133786201477051,
0.4958820343017578
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[
0.5041179656982422,
0.24484120309352875,
0.9866213798522949
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[
0.5133786201477051,
0.4958820343017578,
0.7448412179946899
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[
0.9866213798522949,
0.5041179656982422,
0.24484120309352875
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[
0.4866213798522949,
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[
0.9866213798522949,
0.9958820343017578,
0.7448412179946899
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[
0.7448412179946899,
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0.9958820343017578
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[
0.9958820343017578,
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0.9866213798522949
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[
0.5041179656982422,
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0.4866213798522949
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[
0.24484120309352875,
0.5133786201477051,
0.00411796011030674
],
[
0.00411796011030674,
0.24484120309352875,
0.5133786201477051
],
[
0.7551587820053101,
0.013378630392253399,
0.4958820343017578
],
[
0.25515881180763245,
0.4866213798522949,
0.5041179656982422
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[
0.4958820343017578,
0.7551587820053101,
0.013378630392253399
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[
0.4866213798522949,
0.5041179656982422,
0.25515881180763245
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[
0.013378630392253399,
0.4958820343017578,
0.7551587820053101
],
[
0.5133786201477051,
0.00411796011030674,
0.24484120309352875
]
] |
{
"a": 12.615869522094727,
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"c": 12.615869522094727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
SnI4
|
general_inorganic
| false
| null | 2.0581
| 0
| -0.677352
| false
|
[
"halide"
] | null |
mp-23212
|
[
"Cu",
"Br"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
35,
35,
35,
35,
35,
35,
35,
35
] | 16
| 2
|
[
[
0.6287789940834045,
0.6287789940834045,
0.6287789940834045
],
[
0.8712210059165955,
0.37122100591659546,
0.12877899408340454
],
[
0.12877899408340454,
0.8712210059165955,
0.37122100591659546
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[
0.37122100591659546,
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[
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0.37122100591659546
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[
0.12877899408340454,
0.6287789940834045,
0.8712210059165955
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[
0.8712210059165955,
0.12877899408340454,
0.6287789940834045
],
[
0.6287789940834045,
0.8712210059165955,
0.12877899408340454
],
[
0.1548829972743988,
0.1548829972743988,
0.1548829972743988
],
[
0.3451170027256012,
0.8451169729232788,
0.6548830270767212
],
[
0.6548830270767212,
0.3451170027256012,
0.8451169729232788
],
[
0.8451169729232788,
0.6548830270767212,
0.3451170027256012
],
[
0.8451169729232788,
0.8451169729232788,
0.8451169729232788
],
[
0.6548830270767212,
0.1548829972743988,
0.3451170027256012
],
[
0.3451170027256012,
0.6548830270767212,
0.1548829972743988
],
[
0.1548829972743988,
0.3451170027256012,
0.6548830270767212
]
] |
{
"a": 6.931632041931152,
"b": 6.931632041931152,
"c": 6.931632041931152,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
CuBr
|
general_inorganic
| false
| null | 0.1702
| 0.061495
| -0.456117
| false
|
[
"halide"
] | null |
mp-23266
|
[
"Ge",
"I"
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 40
| 2
|
[
[
0.13081711530685425,
0.13081711530685425,
0.13081711530685425
],
[
0.36918288469314575,
0.8691828846931458,
0.6308171153068542
],
[
0.6308171153068542,
0.36918288469314575,
0.8691828846931458
],
[
0.8691828846931458,
0.6308171153068542,
0.36918288469314575
],
[
0.8691828846931458,
0.8691828846931458,
0.8691828846931458
],
[
0.6308171153068542,
0.13081711530685425,
0.36918288469314575
],
[
0.36918288469314575,
0.6308171153068542,
0.13081711530685425
],
[
0.13081711530685425,
0.36918288469314575,
0.6308171153068542
],
[
0.24873267114162445,
0.24873267114162445,
0.24873267114162445
],
[
0.25126734375953674,
0.7512673139572144,
0.7487326860427856
],
[
0.7487326860427856,
0.25126734375953674,
0.7512673139572144
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[
0.7512673139572144,
0.7487326860427856,
0.25126734375953674
],
[
0.7512673139572144,
0.7512673139572144,
0.7512673139572144
],
[
0.7487326860427856,
0.24873267114162445,
0.25126734375953674
],
[
0.25126734375953674,
0.7487326860427856,
0.24873267114162445
],
[
0.24873267114162445,
0.25126734375953674,
0.7487326860427856
],
[
0.020649440586566925,
0.005119690205901861,
0.25011348724365234
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[
0.25011348724365234,
0.020649440586566925,
0.005119690205901861
],
[
0.005119690205901861,
0.25011348724365234,
0.020649440586566925
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[
0.4948803186416626,
0.7498865127563477,
0.5206494331359863
],
[
0.7501134872436523,
0.47935056686401367,
0.9948803186416626
],
[
0.9948803186416626,
0.7501134872436523,
0.47935056686401367
],
[
0.24988651275634766,
0.9793505668640137,
0.5051196813583374
],
[
0.7498865127563477,
0.5206494331359863,
0.4948803186416626
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[
0.5051196813583374,
0.24988651275634766,
0.9793505668640137
],
[
0.5206494331359863,
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[
0.9793505668640137,
0.5051196813583374,
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[
0.47935056686401367,
0.9948803186416626,
0.7501134872436523
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[
0.9793505668640137,
0.9948803186416626,
0.7498865127563477
],
[
0.7498865127563477,
0.9793505668640137,
0.9948803186416626
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[
0.9948803186416626,
0.7498865127563477,
0.9793505668640137
],
[
0.5051196813583374,
0.25011348724365234,
0.47935056686401367
],
[
0.24988651275634766,
0.5206494331359863,
0.005119690205901861
],
[
0.005119690205901861,
0.24988651275634766,
0.5206494331359863
],
[
0.7501134872436523,
0.020649440586566925,
0.4948803186416626
],
[
0.25011348724365234,
0.47935056686401367,
0.5051196813583374
],
[
0.4948803186416626,
0.7501134872436523,
0.020649440586566925
],
[
0.47935056686401367,
0.5051196813583374,
0.25011348724365234
],
[
0.020649440586566925,
0.4948803186416626,
0.7501134872436523
],
[
0.5206494331359863,
0.005119690205901861,
0.24988651275634766
]
] |
{
"a": 12.299930572509766,
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"c": 12.299930572509766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
GeI4
|
general_inorganic
| false
| null | 1.9977
| 0
| -0.5863
| false
|
[
"halide"
] | null |
mp-23287
|
[
"Cl",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0.6197191476821899,
0.8802808523178101,
0.11971916258335114
],
[
0.8802808523178101,
0.11971916258335114,
0.6197191476821899
],
[
0.11971916258335114,
0.6197191476821899,
0.8802808523178101
],
[
0.38028085231781006,
0.38028085231781006,
0.38028085231781006
],
[
0.38028085231781006,
0.11971916258335114,
0.8802808523178101
],
[
0.11971916258335114,
0.8802808523178101,
0.38028085231781006
],
[
0.8802808523178101,
0.38028085231781006,
0.11971916258335114
],
[
0.6197191476821899,
0.6197191476821899,
0.6197191476821899
],
[
0.1568821668624878,
0.3431178331375122,
0.6568821668624878
],
[
0.3431178331375122,
0.6568821668624878,
0.1568821668624878
],
[
0.6568821668624878,
0.1568821668624878,
0.3431178331375122
],
[
0.8431178331375122,
0.8431178331375122,
0.8431178331375122
],
[
0.8431178331375122,
0.6568821668624878,
0.3431178331375122
],
[
0.6568821668624878,
0.3431178331375122,
0.8431178331375122
],
[
0.3431178331375122,
0.8431178331375122,
0.6568821668624878
],
[
0.1568821668624878,
0.1568821668624878,
0.1568821668624878
]
] |
{
"a": 6.511425971984863,
"b": 6.511425971984863,
"c": 6.511425971984863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
CuCl
|
general_inorganic
| false
| null | 0.451
| 0.039558
| -0.462961
| false
|
[
"halide"
] | null |
mp-2480
|
[
"Se",
"Os"
] |
[
76,
76,
76,
76,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.3782028257846832,
0.12179716676473618,
0.8782028555870056
],
[
0.12179716676473618,
0.8782028555870056,
0.3782028257846832
],
[
0.8782028555870056,
0.3782028257846832,
0.12179716676473618
],
[
0.6217971444129944,
0.6217971444129944,
0.6217971444129944
],
[
0.3782028257846832,
0.3782028257846832,
0.3782028257846832
],
[
0.12179716676473618,
0.6217971444129944,
0.8782028555870056
],
[
0.8782028555870056,
0.12179716676473618,
0.6217971444129944
],
[
0.6217971444129944,
0.8782028555870056,
0.12179716676473618
]
] |
{
"a": 5.979386329650879,
"b": 5.979386329650879,
"c": 5.979386329650879,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
OsSe2
|
hard_negative
| false
| null | 0
| 0
| -0.279756
| true
|
[
"metallic"
] | null |
mp-2513
|
[
"As",
"Pt"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
78,
78,
78,
78
] | 12
| 2
|
[
[
0.38408976793289185,
0.38408976793289185,
0.38408976793289185
],
[
0.11591023951768875,
0.6159102320671082,
0.8840897679328918
],
[
0.8840897679328918,
0.11591023951768875,
0.6159102320671082
],
[
0.6159102320671082,
0.8840897679328918,
0.11591023951768875
],
[
0.6159102320671082,
0.6159102320671082,
0.6159102320671082
],
[
0.8840897679328918,
0.38408976793289185,
0.11591023951768875
],
[
0.11591023951768875,
0.8840897679328918,
0.38408976793289185
],
[
0.38408976793289185,
0.11591023951768875,
0.8840897679328918
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 6.008350372314453,
"b": 6.008350372314453,
"c": 6.008350372314453,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
As2Pt
|
hard_negative
| false
| null | 0.0785
| 0
| -0.607378
| false
| null | null |
mp-2604
|
[
"Mg",
"Te"
] |
[
12,
12,
12,
12,
52,
52,
52,
52,
52,
52,
52,
52
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.38722485303878784,
0.38722485303878784,
0.38722485303878784
],
[
0.11277513951063156,
0.6127751469612122,
0.8872248530387878
],
[
0.8872248530387878,
0.11277513951063156,
0.6127751469612122
],
[
0.6127751469612122,
0.8872248530387878,
0.11277513951063156
],
[
0.6127751469612122,
0.6127751469612122,
0.6127751469612122
],
[
0.8872248530387878,
0.38722485303878784,
0.11277513951063156
],
[
0.11277513951063156,
0.8872248530387878,
0.38722485303878784
],
[
0.38722485303878784,
0.11277513951063156,
0.8872248530387878
]
] |
{
"a": 7.0874481201171875,
"b": 7.0874481201171875,
"c": 7.0874481201171875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
MgTe2
|
general_inorganic
| false
| null | 1.1162
| 0
| -0.849418
| false
| null | null |
mp-2633
|
[
"O",
"Ge"
] |
[
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.34314799308776855,
0.15685200691223145,
0.8431479930877686
],
[
0.15685200691223145,
0.8431479930877686,
0.34314799308776855
],
[
0.8431479930877686,
0.34314799308776855,
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[
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[
0,
0,
0
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[
0.5,
0,
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],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
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[
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[
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[
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[
0.9548280239105225,
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] |
{
"a": 12.921311378479004,
"b": 12.921311378479004,
"c": 12.921311378479004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
In7Br9
|
general_inorganic
| false
| null | 1.6148
| 0.010021
| -1.008635
| false
|
[
"halide"
] | null |
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