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-1212279
|
[
"Rh",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
45,
45,
45,
45,
45,
45,
45,
45
] | 40
| 2
|
[
[
0.38893499970436096,
0.8889350295066833,
0.8889350295066833
],
[
0.11106500029563904,
0.11106500029563904,
0.38893499970436096
],
[
0.11106500029563904,
0.8889350295066833,
0.6110649704933167
],
[
0.13893499970436096,
0.13893499970436096,
0.8610649704933167
],
[
0.36106500029563904,
0.36106500029563904,
0.8610649704933167
],
[
0.38893499970436096,
0.11106500029563904,
0.11106500029563904
],
[
0.13893499970436096,
0.36106500029563904,
0.6389350295066833
],
[
0.36106500029563904,
0.13893499970436096,
0.6389350295066833
],
[
0.38893499970436096,
0.38893499970436096,
0.38893499970436096
],
[
0.11106500029563904,
0.6110649704933167,
0.8889350295066833
],
[
0.11106500029563904,
0.38893499970436096,
0.11106500029563904
],
[
0.13893499970436096,
0.6389350295066833,
0.36106500029563904
],
[
0.36106500029563904,
0.8610649704933167,
0.36106500029563904
],
[
0.38893499970436096,
0.6110649704933167,
0.6110649704933167
],
[
0.13893499970436096,
0.8610649704933167,
0.13893499970436096
],
[
0.36106500029563904,
0.6389350295066833,
0.13893499970436096
],
[
0.8889350295066833,
0.8889350295066833,
0.38893499970436096
],
[
0.6110649704933167,
0.11106500029563904,
0.8889350295066833
],
[
0.6110649704933167,
0.8889350295066833,
0.11106500029563904
],
[
0.6389350295066833,
0.13893499970436096,
0.36106500029563904
],
[
0.8610649704933167,
0.36106500029563904,
0.36106500029563904
],
[
0.8889350295066833,
0.11106500029563904,
0.6110649704933167
],
[
0.6389350295066833,
0.36106500029563904,
0.13893499970436096
],
[
0.8610649704933167,
0.13893499970436096,
0.13893499970436096
],
[
0.8889350295066833,
0.38893499970436096,
0.8889350295066833
],
[
0.6110649704933167,
0.6110649704933167,
0.38893499970436096
],
[
0.6110649704933167,
0.38893499970436096,
0.6110649704933167
],
[
0.6389350295066833,
0.6389350295066833,
0.8610649704933167
],
[
0.8610649704933167,
0.8610649704933167,
0.8610649704933167
],
[
0.8889350295066833,
0.6110649704933167,
0.11106500029563904
],
[
0.6389350295066833,
0.8610649704933167,
0.6389350295066833
],
[
0.8610649704933167,
0.6389350295066833,
0.6389350295066833
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 10.715295791625977,
"b": 10.715295791625977,
"c": 10.715295791625977,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ho4Rh
|
hard_negative
| false
| null | 0
| 0.505434
| 0.091719
| true
|
[
"metallic"
] | null |
mp-1212292
|
[
"Hf",
"W"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
74,
74,
74,
74,
74,
74,
74,
74
] | 40
| 2
|
[
[
0.39518600702285767,
0.8951860070228577,
0.8951860070228577
],
[
0.10481400042772293,
0.10481400042772293,
0.39518600702285767
],
[
0.10481400042772293,
0.8951860070228577,
0.6048139929771423
],
[
0.14518600702285767,
0.14518600702285767,
0.8548139929771423
],
[
0.35481399297714233,
0.35481399297714233,
0.8548139929771423
],
[
0.39518600702285767,
0.10481400042772293,
0.10481400042772293
],
[
0.14518600702285767,
0.35481399297714233,
0.6451860070228577
],
[
0.35481399297714233,
0.14518600702285767,
0.6451860070228577
],
[
0.39518600702285767,
0.39518600702285767,
0.39518600702285767
],
[
0.10481400042772293,
0.6048139929771423,
0.8951860070228577
],
[
0.10481400042772293,
0.39518600702285767,
0.10481400042772293
],
[
0.14518600702285767,
0.6451860070228577,
0.35481399297714233
],
[
0.35481399297714233,
0.8548139929771423,
0.35481399297714233
],
[
0.39518600702285767,
0.6048139929771423,
0.6048139929771423
],
[
0.14518600702285767,
0.8548139929771423,
0.14518600702285767
],
[
0.35481399297714233,
0.6451860070228577,
0.14518600702285767
],
[
0.8951860070228577,
0.8951860070228577,
0.39518600702285767
],
[
0.6048139929771423,
0.10481400042772293,
0.8951860070228577
],
[
0.6048139929771423,
0.8951860070228577,
0.10481400042772293
],
[
0.6451860070228577,
0.14518600702285767,
0.35481399297714233
],
[
0.8548139929771423,
0.35481399297714233,
0.35481399297714233
],
[
0.8951860070228577,
0.10481400042772293,
0.6048139929771423
],
[
0.6451860070228577,
0.35481399297714233,
0.14518600702285767
],
[
0.8548139929771423,
0.14518600702285767,
0.14518600702285767
],
[
0.8951860070228577,
0.39518600702285767,
0.8951860070228577
],
[
0.6048139929771423,
0.6048139929771423,
0.39518600702285767
],
[
0.6048139929771423,
0.39518600702285767,
0.6048139929771423
],
[
0.6451860070228577,
0.6451860070228577,
0.8548139929771423
],
[
0.8548139929771423,
0.8548139929771423,
0.8548139929771423
],
[
0.8951860070228577,
0.6048139929771423,
0.10481400042772293
],
[
0.6451860070228577,
0.8548139929771423,
0.6451860070228577
],
[
0.8548139929771423,
0.6451860070228577,
0.6451860070228577
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 9.956354141235352,
"b": 9.956354141235352,
"c": 9.956354141235352,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Hf4W
|
hard_negative
| false
| null | 0
| 1.224927
| 1.174292
| true
|
[
"metallic"
] | null |
mp-1212293
|
[
"Al",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13
] | 40
| 2
|
[
[
0.3936319947242737,
0.8936319947242737,
0.8936319947242737
],
[
0.10636799782514572,
0.10636799782514572,
0.3936319947242737
],
[
0.10636799782514572,
0.8936319947242737,
0.6063680052757263
],
[
0.14363199472427368,
0.14363199472427368,
0.8563680052757263
],
[
0.3563680052757263,
0.3563680052757263,
0.8563680052757263
],
[
0.3936319947242737,
0.10636799782514572,
0.10636799782514572
],
[
0.14363199472427368,
0.3563680052757263,
0.6436319947242737
],
[
0.3563680052757263,
0.14363199472427368,
0.6436319947242737
],
[
0.3936319947242737,
0.3936319947242737,
0.3936319947242737
],
[
0.10636799782514572,
0.6063680052757263,
0.8936319947242737
],
[
0.10636799782514572,
0.3936319947242737,
0.10636799782514572
],
[
0.14363199472427368,
0.6436319947242737,
0.3563680052757263
],
[
0.3563680052757263,
0.8563680052757263,
0.3563680052757263
],
[
0.3936319947242737,
0.6063680052757263,
0.6063680052757263
],
[
0.14363199472427368,
0.8563680052757263,
0.14363199472427368
],
[
0.3563680052757263,
0.6436319947242737,
0.14363199472427368
],
[
0.8936319947242737,
0.8936319947242737,
0.3936319947242737
],
[
0.6063680052757263,
0.10636799782514572,
0.8936319947242737
],
[
0.6063680052757263,
0.8936319947242737,
0.10636799782514572
],
[
0.6436319947242737,
0.14363199472427368,
0.3563680052757263
],
[
0.8563680052757263,
0.3563680052757263,
0.3563680052757263
],
[
0.8936319947242737,
0.10636799782514572,
0.6063680052757263
],
[
0.6436319947242737,
0.3563680052757263,
0.14363199472427368
],
[
0.8563680052757263,
0.14363199472427368,
0.14363199472427368
],
[
0.8936319947242737,
0.3936319947242737,
0.8936319947242737
],
[
0.6063680052757263,
0.6063680052757263,
0.3936319947242737
],
[
0.6063680052757263,
0.3936319947242737,
0.6063680052757263
],
[
0.6436319947242737,
0.6436319947242737,
0.8563680052757263
],
[
0.8563680052757263,
0.8563680052757263,
0.8563680052757263
],
[
0.8936319947242737,
0.6063680052757263,
0.10636799782514572
],
[
0.6436319947242737,
0.8563680052757263,
0.6436319947242737
],
[
0.8563680052757263,
0.6436319947242737,
0.6436319947242737
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 11.107766151428223,
"b": 11.107766151428223,
"c": 11.107766151428223,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ho4Al
|
hard_negative
| false
| null | 0
| 0.688145
| 0.481353
| true
|
[
"metallic"
] | null |
mp-1212302
|
[
"Co",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
27,
27,
27,
27,
27,
27,
27,
27
] | 40
| 2
|
[
[
0.38932499289512634,
0.8893250226974487,
0.8893250226974487
],
[
0.11067499965429306,
0.11067499965429306,
0.38932499289512634
],
[
0.11067499965429306,
0.8893250226974487,
0.6106749773025513
],
[
0.13932499289512634,
0.13932499289512634,
0.8606749773025513
],
[
0.36067500710487366,
0.36067500710487366,
0.8606749773025513
],
[
0.38932499289512634,
0.11067499965429306,
0.11067499965429306
],
[
0.13932499289512634,
0.36067500710487366,
0.6393250226974487
],
[
0.36067500710487366,
0.13932499289512634,
0.6393250226974487
],
[
0.38932499289512634,
0.38932499289512634,
0.38932499289512634
],
[
0.11067499965429306,
0.6106749773025513,
0.8893250226974487
],
[
0.11067499965429306,
0.38932499289512634,
0.11067499965429306
],
[
0.13932499289512634,
0.6393250226974487,
0.36067500710487366
],
[
0.36067500710487366,
0.8606749773025513,
0.36067500710487366
],
[
0.38932499289512634,
0.6106749773025513,
0.6106749773025513
],
[
0.13932499289512634,
0.8606749773025513,
0.13932499289512634
],
[
0.36067500710487366,
0.6393250226974487,
0.13932499289512634
],
[
0.8893250226974487,
0.8893250226974487,
0.38932499289512634
],
[
0.6106749773025513,
0.11067499965429306,
0.8893250226974487
],
[
0.6106749773025513,
0.8893250226974487,
0.11067499965429306
],
[
0.6393250226974487,
0.13932499289512634,
0.36067500710487366
],
[
0.8606749773025513,
0.36067500710487366,
0.36067500710487366
],
[
0.8893250226974487,
0.11067499965429306,
0.6106749773025513
],
[
0.6393250226974487,
0.36067500710487366,
0.13932499289512634
],
[
0.8606749773025513,
0.13932499289512634,
0.13932499289512634
],
[
0.8893250226974487,
0.38932499289512634,
0.8893250226974487
],
[
0.6106749773025513,
0.6106749773025513,
0.38932499289512634
],
[
0.6106749773025513,
0.38932499289512634,
0.6106749773025513
],
[
0.6393250226974487,
0.6393250226974487,
0.8606749773025513
],
[
0.8606749773025513,
0.8606749773025513,
0.8606749773025513
],
[
0.8893250226974487,
0.6106749773025513,
0.11067499965429306
],
[
0.6393250226974487,
0.8606749773025513,
0.6393250226974487
],
[
0.8606749773025513,
0.6393250226974487,
0.6393250226974487
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 9.613364219665527,
"b": 9.613364219665527,
"c": 9.613364219665527,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Hf4Co
|
hard_negative
| false
| null | 0
| 0.689117
| 0.515361
| true
|
[
"metallic"
] | null |
mp-1212334
|
[
"Ni",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
28,
28,
28,
28,
28,
28
] | 40
| 2
|
[
[
0.38756999373435974,
0.8875700235366821,
0.38756999373435974
],
[
0.6124299764633179,
0.11242999881505966,
0.38756999373435974
],
[
0.11242999881505966,
0.8875700235366821,
0.11242999881505966
],
[
0.13756999373435974,
0.13756999373435974,
0.36243000626564026
],
[
0.36243000626564026,
0.36243000626564026,
0.36243000626564026
],
[
0.8875700235366821,
0.11242999881505966,
0.11242999881505966
],
[
0.13756999373435974,
0.36243000626564026,
0.13756999373435974
],
[
0.36243000626564026,
0.13756999373435974,
0.13756999373435974
],
[
0.38756999373435974,
0.38756999373435974,
0.8875700235366821
],
[
0.6124299764633179,
0.6124299764633179,
0.8875700235366821
],
[
0.11242999881505966,
0.38756999373435974,
0.6124299764633179
],
[
0.13756999373435974,
0.6375700235366821,
0.8624299764633179
],
[
0.36243000626564026,
0.8624299764633179,
0.8624299764633179
],
[
0.8875700235366821,
0.6124299764633179,
0.6124299764633179
],
[
0.13756999373435974,
0.8624299764633179,
0.6375700235366821
],
[
0.36243000626564026,
0.6375700235366821,
0.6375700235366821
],
[
0.8875700235366821,
0.8875700235366821,
0.8875700235366821
],
[
0.11242999881505966,
0.11242999881505966,
0.8875700235366821
],
[
0.6124299764633179,
0.8875700235366821,
0.6124299764633179
],
[
0.6375700235366821,
0.13756999373435974,
0.8624299764633179
],
[
0.8624299764633179,
0.36243000626564026,
0.8624299764633179
],
[
0.38756999373435974,
0.11242999881505966,
0.6124299764633179
],
[
0.6375700235366821,
0.36243000626564026,
0.6375700235366821
],
[
0.8624299764633179,
0.13756999373435974,
0.6375700235366821
],
[
0.8875700235366821,
0.38756999373435974,
0.38756999373435974
],
[
0.11242999881505966,
0.6124299764633179,
0.38756999373435974
],
[
0.6124299764633179,
0.38756999373435974,
0.11242999881505966
],
[
0.6375700235366821,
0.6375700235366821,
0.36243000626564026
],
[
0.8624299764633179,
0.8624299764633179,
0.36243000626564026
],
[
0.38756999373435974,
0.6124299764633179,
0.11242999881505966
],
[
0.6375700235366821,
0.8624299764633179,
0.13756999373435974
],
[
0.8624299764633179,
0.6375700235366821,
0.13756999373435974
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.548113822937012,
"b": 10.548113822937012,
"c": 10.548113822937012,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ho4Ni
|
hard_negative
| false
| null | 0
| 0.451776
| 0.255806
| true
|
[
"metallic"
] | null |
mp-1212367
|
[
"Fe",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
26,
26,
26,
26,
26,
26,
26,
26
] | 40
| 2
|
[
[
0.3893069922924042,
0.8893070220947266,
0.8893070220947266
],
[
0.11069300025701523,
0.11069300025701523,
0.3893069922924042
],
[
0.11069300025701523,
0.8893070220947266,
0.6106929779052734
],
[
0.13930700719356537,
0.13930700719356537,
0.8606929779052734
],
[
0.3606930077075958,
0.3606930077075958,
0.8606929779052734
],
[
0.3893069922924042,
0.11069300025701523,
0.11069300025701523
],
[
0.13930700719356537,
0.3606930077075958,
0.6393070220947266
],
[
0.3606930077075958,
0.13930700719356537,
0.6393070220947266
],
[
0.3893069922924042,
0.3893069922924042,
0.3893069922924042
],
[
0.11069300025701523,
0.6106929779052734,
0.8893070220947266
],
[
0.11069300025701523,
0.3893069922924042,
0.11069300025701523
],
[
0.13930700719356537,
0.6393070220947266,
0.3606930077075958
],
[
0.3606930077075958,
0.8606929779052734,
0.3606930077075958
],
[
0.3893069922924042,
0.6106929779052734,
0.6106929779052734
],
[
0.13930700719356537,
0.8606929779052734,
0.13930700719356537
],
[
0.3606930077075958,
0.6393070220947266,
0.13930700719356537
],
[
0.8893070220947266,
0.8893070220947266,
0.3893069922924042
],
[
0.6106929779052734,
0.11069300025701523,
0.8893070220947266
],
[
0.6106929779052734,
0.8893070220947266,
0.11069300025701523
],
[
0.6393070220947266,
0.13930700719356537,
0.3606930077075958
],
[
0.8606929779052734,
0.3606930077075958,
0.3606930077075958
],
[
0.8893070220947266,
0.11069300025701523,
0.6106929779052734
],
[
0.6393070220947266,
0.3606930077075958,
0.13930700719356537
],
[
0.8606929779052734,
0.13930700719356537,
0.13930700719356537
],
[
0.8893070220947266,
0.3893069922924042,
0.8893070220947266
],
[
0.6106929779052734,
0.6106929779052734,
0.3893069922924042
],
[
0.6106929779052734,
0.3893069922924042,
0.6106929779052734
],
[
0.6393070220947266,
0.6393070220947266,
0.8606929779052734
],
[
0.8606929779052734,
0.8606929779052734,
0.8606929779052734
],
[
0.8893070220947266,
0.6106929779052734,
0.11069300025701523
],
[
0.6393070220947266,
0.8606929779052734,
0.6393070220947266
],
[
0.8606929779052734,
0.6393070220947266,
0.6393070220947266
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 9.595137596130371,
"b": 9.595137596130371,
"c": 9.595137596130371,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Hf4Fe
|
hard_negative
| false
| null | 0
| 0.725455
| 0.615966
| true
|
[
"metallic"
] | null |
mp-1212417
|
[
"Mn",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
25,
25,
25,
25,
25,
25,
25,
25
] | 40
| 2
|
[
[
0.3865959942340851,
0.8865960240364075,
0.3865959942340851
],
[
0.6134039759635925,
0.11340399831533432,
0.3865959942340851
],
[
0.11340399831533432,
0.8865960240364075,
0.11340399831533432
],
[
0.13659599423408508,
0.13659599423408508,
0.3634040057659149
],
[
0.3634040057659149,
0.3634040057659149,
0.3634040057659149
],
[
0.8865960240364075,
0.11340399831533432,
0.11340399831533432
],
[
0.13659599423408508,
0.3634040057659149,
0.13659599423408508
],
[
0.3634040057659149,
0.13659599423408508,
0.13659599423408508
],
[
0.3865959942340851,
0.3865959942340851,
0.8865960240364075
],
[
0.6134039759635925,
0.6134039759635925,
0.8865960240364075
],
[
0.11340399831533432,
0.3865959942340851,
0.6134039759635925
],
[
0.13659599423408508,
0.6365960240364075,
0.8634039759635925
],
[
0.3634040057659149,
0.8634039759635925,
0.8634039759635925
],
[
0.8865960240364075,
0.6134039759635925,
0.6134039759635925
],
[
0.13659599423408508,
0.8634039759635925,
0.6365960240364075
],
[
0.3634040057659149,
0.6365960240364075,
0.6365960240364075
],
[
0.8865960240364075,
0.8865960240364075,
0.8865960240364075
],
[
0.11340399831533432,
0.11340399831533432,
0.8865960240364075
],
[
0.6134039759635925,
0.8865960240364075,
0.6134039759635925
],
[
0.6365960240364075,
0.13659599423408508,
0.8634039759635925
],
[
0.8634039759635925,
0.3634040057659149,
0.8634039759635925
],
[
0.3865959942340851,
0.11340399831533432,
0.6134039759635925
],
[
0.6365960240364075,
0.3634040057659149,
0.6365960240364075
],
[
0.8634039759635925,
0.13659599423408508,
0.6365960240364075
],
[
0.8865960240364075,
0.3865959942340851,
0.3865959942340851
],
[
0.11340399831533432,
0.6134039759635925,
0.3865959942340851
],
[
0.6134039759635925,
0.3865959942340851,
0.11340399831533432
],
[
0.6365960240364075,
0.6365960240364075,
0.3634040057659149
],
[
0.8634039759635925,
0.8634039759635925,
0.3634040057659149
],
[
0.3865959942340851,
0.6134039759635925,
0.11340399831533432
],
[
0.6365960240364075,
0.8634039759635925,
0.13659599423408508
],
[
0.8634039759635925,
0.6365960240364075,
0.13659599423408508
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.380350112915039,
"b": 10.380350112915039,
"c": 10.380350112915039,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ho4Mn
|
hard_negative
| false
| null | 0
| 0.560282
| 0.54665
| true
|
[
"metallic"
] | null |
mp-1212427
|
[
"Co",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
27,
27,
27,
27,
27,
27,
27,
27
] | 40
| 2
|
[
[
0.3850629925727844,
0.8850629925727844,
0.3850629925727844
],
[
0.6149370074272156,
0.11493699997663498,
0.3850629925727844
],
[
0.11493699997663498,
0.8850629925727844,
0.11493699997663498
],
[
0.13506299257278442,
0.13506299257278442,
0.3649370074272156
],
[
0.3649370074272156,
0.3649370074272156,
0.3649370074272156
],
[
0.8850629925727844,
0.11493699997663498,
0.11493699997663498
],
[
0.13506299257278442,
0.3649370074272156,
0.13506299257278442
],
[
0.3649370074272156,
0.13506299257278442,
0.13506299257278442
],
[
0.3850629925727844,
0.3850629925727844,
0.8850629925727844
],
[
0.6149370074272156,
0.6149370074272156,
0.8850629925727844
],
[
0.11493699997663498,
0.3850629925727844,
0.6149370074272156
],
[
0.13506299257278442,
0.6350629925727844,
0.8649370074272156
],
[
0.3649370074272156,
0.8649370074272156,
0.8649370074272156
],
[
0.8850629925727844,
0.6149370074272156,
0.6149370074272156
],
[
0.13506299257278442,
0.8649370074272156,
0.6350629925727844
],
[
0.3649370074272156,
0.6350629925727844,
0.6350629925727844
],
[
0.8850629925727844,
0.8850629925727844,
0.8850629925727844
],
[
0.11493699997663498,
0.11493699997663498,
0.8850629925727844
],
[
0.6149370074272156,
0.8850629925727844,
0.6149370074272156
],
[
0.6350629925727844,
0.13506299257278442,
0.8649370074272156
],
[
0.8649370074272156,
0.3649370074272156,
0.8649370074272156
],
[
0.3850629925727844,
0.11493699997663498,
0.6149370074272156
],
[
0.6350629925727844,
0.3649370074272156,
0.6350629925727844
],
[
0.8649370074272156,
0.13506299257278442,
0.6350629925727844
],
[
0.8850629925727844,
0.3850629925727844,
0.3850629925727844
],
[
0.11493699997663498,
0.6149370074272156,
0.3850629925727844
],
[
0.6149370074272156,
0.3850629925727844,
0.11493699997663498
],
[
0.6350629925727844,
0.6350629925727844,
0.3649370074272156
],
[
0.8649370074272156,
0.8649370074272156,
0.3649370074272156
],
[
0.3850629925727844,
0.6149370074272156,
0.11493699997663498
],
[
0.6350629925727844,
0.8649370074272156,
0.13506299257278442
],
[
0.8649370074272156,
0.6350629925727844,
0.13506299257278442
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.527376174926758,
"b": 10.527376174926758,
"c": 10.527376174926758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ho4Co
|
hard_negative
| false
| null | 0
| 0.439492
| 0.317099
| true
|
[
"metallic"
] | null |
mp-1212808
|
[
"Rh",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
45,
45,
45,
45,
45,
45,
45,
45
] | 40
| 2
|
[
[
0.3892990052700043,
0.3892990052700043,
0.3892990052700043
],
[
0.11070100218057632,
0.11070100218057632,
0.3892990052700043
],
[
0.11070100218057632,
0.3892990052700043,
0.11070100218057632
],
[
0.6392989754676819,
0.13929900527000427,
0.3607009947299957
],
[
0.3607009947299957,
0.8607010245323181,
0.3607009947299957
],
[
0.3892990052700043,
0.11070100218057632,
0.11070100218057632
],
[
0.13929900527000427,
0.8607010245323181,
0.13929900527000427
],
[
0.8607010245323181,
0.13929900527000427,
0.13929900527000427
],
[
0.3892990052700043,
0.8892989754676819,
0.8892989754676819
],
[
0.11070100218057632,
0.6107010245323181,
0.8892989754676819
],
[
0.11070100218057632,
0.8892989754676819,
0.6107010245323181
],
[
0.6392989754676819,
0.6392989754676819,
0.8607010245323181
],
[
0.3607009947299957,
0.3607009947299957,
0.8607010245323181
],
[
0.3892990052700043,
0.6107010245323181,
0.6107010245323181
],
[
0.13929900527000427,
0.3607009947299957,
0.6392989754676819
],
[
0.8607010245323181,
0.6392989754676819,
0.6392989754676819
],
[
0.8892989754676819,
0.3892990052700043,
0.8892989754676819
],
[
0.6107010245323181,
0.11070100218057632,
0.8892989754676819
],
[
0.6107010245323181,
0.3892990052700043,
0.6107010245323181
],
[
0.13929900527000427,
0.13929900527000427,
0.8607010245323181
],
[
0.8607010245323181,
0.8607010245323181,
0.8607010245323181
],
[
0.8892989754676819,
0.11070100218057632,
0.6107010245323181
],
[
0.6392989754676819,
0.8607010245323181,
0.6392989754676819
],
[
0.3607009947299957,
0.13929900527000427,
0.6392989754676819
],
[
0.8892989754676819,
0.8892989754676819,
0.3892990052700043
],
[
0.6107010245323181,
0.6107010245323181,
0.3892990052700043
],
[
0.6107010245323181,
0.8892989754676819,
0.11070100218057632
],
[
0.13929900527000427,
0.6392989754676819,
0.3607009947299957
],
[
0.8607010245323181,
0.3607009947299957,
0.3607009947299957
],
[
0.8892989754676819,
0.6107010245323181,
0.11070100218057632
],
[
0.6392989754676819,
0.3607009947299957,
0.13929900527000427
],
[
0.3607009947299957,
0.6392989754676819,
0.13929900527000427
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 10.732667922973633,
"b": 10.732667922973633,
"c": 10.732667922973633,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Dy4Rh
|
hard_negative
| false
| null | 0
| 0.498312
| 0.088547
| true
|
[
"metallic"
] | null |
mp-1212870
|
[
"Dy",
"Ir"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
77,
77,
77,
77,
77,
77,
77,
77
] | 40
| 2
|
[
[
0.38862699270248413,
0.8886269927024841,
0.8886269927024841
],
[
0.11137299984693527,
0.11137299984693527,
0.38862699270248413
],
[
0.11137299984693527,
0.8886269927024841,
0.6113730072975159
],
[
0.13862699270248413,
0.13862699270248413,
0.8613730072975159
],
[
0.36137300729751587,
0.36137300729751587,
0.8613730072975159
],
[
0.38862699270248413,
0.11137299984693527,
0.11137299984693527
],
[
0.13862699270248413,
0.36137300729751587,
0.6386269927024841
],
[
0.36137300729751587,
0.13862699270248413,
0.6386269927024841
],
[
0.38862699270248413,
0.38862699270248413,
0.38862699270248413
],
[
0.11137299984693527,
0.6113730072975159,
0.8886269927024841
],
[
0.11137299984693527,
0.38862699270248413,
0.11137299984693527
],
[
0.13862699270248413,
0.6386269927024841,
0.36137300729751587
],
[
0.36137300729751587,
0.8613730072975159,
0.36137300729751587
],
[
0.38862699270248413,
0.6113730072975159,
0.6113730072975159
],
[
0.13862699270248413,
0.8613730072975159,
0.13862699270248413
],
[
0.36137300729751587,
0.6386269927024841,
0.13862699270248413
],
[
0.8886269927024841,
0.8886269927024841,
0.38862699270248413
],
[
0.6113730072975159,
0.11137299984693527,
0.8886269927024841
],
[
0.6113730072975159,
0.8886269927024841,
0.11137299984693527
],
[
0.6386269927024841,
0.13862699270248413,
0.36137300729751587
],
[
0.8613730072975159,
0.36137300729751587,
0.36137300729751587
],
[
0.8886269927024841,
0.11137299984693527,
0.6113730072975159
],
[
0.6386269927024841,
0.36137300729751587,
0.13862699270248413
],
[
0.8613730072975159,
0.13862699270248413,
0.13862699270248413
],
[
0.8886269927024841,
0.38862699270248413,
0.8886269927024841
],
[
0.6113730072975159,
0.6113730072975159,
0.38862699270248413
],
[
0.6113730072975159,
0.38862699270248413,
0.6113730072975159
],
[
0.6386269927024841,
0.6386269927024841,
0.8613730072975159
],
[
0.8613730072975159,
0.8613730072975159,
0.8613730072975159
],
[
0.8886269927024841,
0.6113730072975159,
0.11137299984693527
],
[
0.6386269927024841,
0.8613730072975159,
0.6386269927024841
],
[
0.8613730072975159,
0.6386269927024841,
0.6386269927024841
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 10.843626022338867,
"b": 10.843626022338867,
"c": 10.843626022338867,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Dy4Ir
|
hard_negative
| false
| null | 0
| 0.573143
| 0.113426
| true
|
[
"metallic"
] | null |
mp-1212888
|
[
"Dy",
"Pt"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
78,
78,
78,
78,
78,
78,
78,
78
] | 40
| 2
|
[
[
0.3893730044364929,
0.8893730044364929,
0.8893730044364929
],
[
0.11062700301408768,
0.11062700301408768,
0.3893730044364929
],
[
0.11062700301408768,
0.8893730044364929,
0.6106269955635071
],
[
0.13937300443649292,
0.13937300443649292,
0.8606269955635071
],
[
0.3606269955635071,
0.3606269955635071,
0.8606269955635071
],
[
0.3893730044364929,
0.11062700301408768,
0.11062700301408768
],
[
0.13937300443649292,
0.3606269955635071,
0.6393730044364929
],
[
0.3606269955635071,
0.13937300443649292,
0.6393730044364929
],
[
0.3893730044364929,
0.3893730044364929,
0.3893730044364929
],
[
0.11062700301408768,
0.6106269955635071,
0.8893730044364929
],
[
0.11062700301408768,
0.3893730044364929,
0.11062700301408768
],
[
0.13937300443649292,
0.6393730044364929,
0.3606269955635071
],
[
0.3606269955635071,
0.8606269955635071,
0.3606269955635071
],
[
0.3893730044364929,
0.6106269955635071,
0.6106269955635071
],
[
0.13937300443649292,
0.8606269955635071,
0.13937300443649292
],
[
0.3606269955635071,
0.6393730044364929,
0.13937300443649292
],
[
0.8893730044364929,
0.8893730044364929,
0.3893730044364929
],
[
0.6106269955635071,
0.11062700301408768,
0.8893730044364929
],
[
0.6106269955635071,
0.8893730044364929,
0.11062700301408768
],
[
0.6393730044364929,
0.13937300443649292,
0.3606269955635071
],
[
0.8606269955635071,
0.3606269955635071,
0.3606269955635071
],
[
0.8893730044364929,
0.11062700301408768,
0.6106269955635071
],
[
0.6393730044364929,
0.3606269955635071,
0.13937300443649292
],
[
0.8606269955635071,
0.13937300443649292,
0.13937300443649292
],
[
0.8893730044364929,
0.3893730044364929,
0.8893730044364929
],
[
0.6106269955635071,
0.6106269955635071,
0.3893730044364929
],
[
0.6106269955635071,
0.3893730044364929,
0.6106269955635071
],
[
0.6393730044364929,
0.6393730044364929,
0.8606269955635071
],
[
0.8606269955635071,
0.8606269955635071,
0.8606269955635071
],
[
0.8893730044364929,
0.6106269955635071,
0.11062700301408768
],
[
0.6393730044364929,
0.8606269955635071,
0.6393730044364929
],
[
0.8606269955635071,
0.6393730044364929,
0.6393730044364929
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 10.971878051757812,
"b": 10.971878051757812,
"c": 10.971878051757812,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Dy4Pt
|
hard_negative
| false
| null | 0
| 0.537702
| -0.095904
| true
|
[
"metallic"
] | null |
mp-1212899
|
[
"Al",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13
] | 40
| 2
|
[
[
0.39340299367904663,
0.8934029936790466,
0.8934029936790466
],
[
0.10659699887037277,
0.10659699887037277,
0.39340299367904663
],
[
0.10659699887037277,
0.8934029936790466,
0.6065970063209534
],
[
0.14340299367904663,
0.14340299367904663,
0.8565970063209534
],
[
0.35659700632095337,
0.35659700632095337,
0.8565970063209534
],
[
0.39340299367904663,
0.10659699887037277,
0.10659699887037277
],
[
0.14340299367904663,
0.35659700632095337,
0.6434029936790466
],
[
0.35659700632095337,
0.14340299367904663,
0.6434029936790466
],
[
0.39340299367904663,
0.39340299367904663,
0.39340299367904663
],
[
0.10659699887037277,
0.6065970063209534,
0.8934029936790466
],
[
0.10659699887037277,
0.39340299367904663,
0.10659699887037277
],
[
0.14340299367904663,
0.6434029936790466,
0.35659700632095337
],
[
0.35659700632095337,
0.8565970063209534,
0.35659700632095337
],
[
0.39340299367904663,
0.6065970063209534,
0.6065970063209534
],
[
0.14340299367904663,
0.8565970063209534,
0.14340299367904663
],
[
0.35659700632095337,
0.6434029936790466,
0.14340299367904663
],
[
0.8934029936790466,
0.8934029936790466,
0.39340299367904663
],
[
0.6065970063209534,
0.10659699887037277,
0.8934029936790466
],
[
0.6065970063209534,
0.8934029936790466,
0.10659699887037277
],
[
0.6434029936790466,
0.14340299367904663,
0.35659700632095337
],
[
0.8565970063209534,
0.35659700632095337,
0.35659700632095337
],
[
0.8934029936790466,
0.10659699887037277,
0.6065970063209534
],
[
0.6434029936790466,
0.35659700632095337,
0.14340299367904663
],
[
0.8565970063209534,
0.14340299367904663,
0.14340299367904663
],
[
0.8934029936790466,
0.39340299367904663,
0.8934029936790466
],
[
0.6065970063209534,
0.6065970063209534,
0.39340299367904663
],
[
0.6065970063209534,
0.39340299367904663,
0.6065970063209534
],
[
0.6434029936790466,
0.6434029936790466,
0.8565970063209534
],
[
0.8565970063209534,
0.8565970063209534,
0.8565970063209534
],
[
0.8934029936790466,
0.6065970063209534,
0.10659699887037277
],
[
0.6434029936790466,
0.8565970063209534,
0.6434029936790466
],
[
0.8565970063209534,
0.6434029936790466,
0.6434029936790466
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 11.139490127563477,
"b": 11.139490127563477,
"c": 11.139490127563477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Dy4Al
|
hard_negative
| false
| null | 0
| 0.681416
| 0.474852
| true
|
[
"metallic"
] | null |
mp-1212906
|
[
"Er",
"Pt"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
78,
78,
78,
78,
78,
78,
78,
78
] | 40
| 2
|
[
[
0.38971200585365295,
0.8897119760513306,
0.8897119760513306
],
[
0.11028800159692764,
0.11028800159692764,
0.38971200585365295
],
[
0.11028800159692764,
0.8897119760513306,
0.6102880239486694
],
[
0.13971200585365295,
0.13971200585365295,
0.8602880239486694
],
[
0.36028799414634705,
0.36028799414634705,
0.8602880239486694
],
[
0.38971200585365295,
0.11028800159692764,
0.11028800159692764
],
[
0.13971200585365295,
0.36028799414634705,
0.6397119760513306
],
[
0.36028799414634705,
0.13971200585365295,
0.6397119760513306
],
[
0.38971200585365295,
0.38971200585365295,
0.38971200585365295
],
[
0.11028800159692764,
0.6102880239486694,
0.8897119760513306
],
[
0.11028800159692764,
0.38971200585365295,
0.11028800159692764
],
[
0.13971200585365295,
0.6397119760513306,
0.36028799414634705
],
[
0.36028799414634705,
0.8602880239486694,
0.36028799414634705
],
[
0.38971200585365295,
0.6102880239486694,
0.6102880239486694
],
[
0.13971200585365295,
0.8602880239486694,
0.13971200585365295
],
[
0.36028799414634705,
0.6397119760513306,
0.13971200585365295
],
[
0.8897119760513306,
0.8897119760513306,
0.38971200585365295
],
[
0.6102880239486694,
0.11028800159692764,
0.8897119760513306
],
[
0.6102880239486694,
0.8897119760513306,
0.11028800159692764
],
[
0.6397119760513306,
0.13971200585365295,
0.36028799414634705
],
[
0.8602880239486694,
0.36028799414634705,
0.36028799414634705
],
[
0.8897119760513306,
0.11028800159692764,
0.6102880239486694
],
[
0.6397119760513306,
0.36028799414634705,
0.13971200585365295
],
[
0.8602880239486694,
0.13971200585365295,
0.13971200585365295
],
[
0.8897119760513306,
0.38971200585365295,
0.8897119760513306
],
[
0.6102880239486694,
0.6102880239486694,
0.38971200585365295
],
[
0.6102880239486694,
0.38971200585365295,
0.6102880239486694
],
[
0.6397119760513306,
0.6397119760513306,
0.8602880239486694
],
[
0.8602880239486694,
0.8602880239486694,
0.8602880239486694
],
[
0.8897119760513306,
0.6102880239486694,
0.11028800159692764
],
[
0.6397119760513306,
0.8602880239486694,
0.6397119760513306
],
[
0.8602880239486694,
0.6397119760513306,
0.6397119760513306
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 10.910834312438965,
"b": 10.910834312438965,
"c": 10.910834312438965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Er4Pt
|
hard_negative
| false
| null | 0
| 0.549689
| -0.098323
| true
|
[
"metallic"
] | null |
mp-1212928
|
[
"Al",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
13,
13,
13,
13,
13,
13,
13,
13
] | 40
| 2
|
[
[
0.3944750130176544,
0.894474983215332,
0.3944750130176544
],
[
0.605525016784668,
0.10552500188350677,
0.3944750130176544
],
[
0.10552500188350677,
0.894474983215332,
0.10552500188350677
],
[
0.14447499811649323,
0.14447499811649323,
0.3555249869823456
],
[
0.3555249869823456,
0.3555249869823456,
0.3555249869823456
],
[
0.894474983215332,
0.10552500188350677,
0.10552500188350677
],
[
0.14447499811649323,
0.3555249869823456,
0.14447499811649323
],
[
0.3555249869823456,
0.14447499811649323,
0.14447499811649323
],
[
0.3944750130176544,
0.3944750130176544,
0.894474983215332
],
[
0.605525016784668,
0.605525016784668,
0.894474983215332
],
[
0.10552500188350677,
0.3944750130176544,
0.605525016784668
],
[
0.14447499811649323,
0.644474983215332,
0.855525016784668
],
[
0.3555249869823456,
0.855525016784668,
0.855525016784668
],
[
0.894474983215332,
0.605525016784668,
0.605525016784668
],
[
0.14447499811649323,
0.855525016784668,
0.644474983215332
],
[
0.3555249869823456,
0.644474983215332,
0.644474983215332
],
[
0.894474983215332,
0.894474983215332,
0.894474983215332
],
[
0.10552500188350677,
0.10552500188350677,
0.894474983215332
],
[
0.605525016784668,
0.894474983215332,
0.605525016784668
],
[
0.644474983215332,
0.14447499811649323,
0.855525016784668
],
[
0.855525016784668,
0.3555249869823456,
0.855525016784668
],
[
0.3944750130176544,
0.10552500188350677,
0.605525016784668
],
[
0.644474983215332,
0.3555249869823456,
0.644474983215332
],
[
0.855525016784668,
0.14447499811649323,
0.644474983215332
],
[
0.894474983215332,
0.3944750130176544,
0.3944750130176544
],
[
0.10552500188350677,
0.605525016784668,
0.3944750130176544
],
[
0.605525016784668,
0.3944750130176544,
0.10552500188350677
],
[
0.644474983215332,
0.644474983215332,
0.3555249869823456
],
[
0.855525016784668,
0.855525016784668,
0.3555249869823456
],
[
0.3944750130176544,
0.605525016784668,
0.10552500188350677
],
[
0.644474983215332,
0.855525016784668,
0.14447499811649323
],
[
0.855525016784668,
0.644474983215332,
0.14447499811649323
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 11.047417640686035,
"b": 11.047417640686035,
"c": 11.047417640686035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Er4Al
|
hard_negative
| false
| null | 0
| 0.691474
| 0.488578
| true
|
[
"metallic"
] | null |
mp-1212942
|
[
"Rh",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45,
45,
45,
45,
45
] | 40
| 2
|
[
[
0.38895800709724426,
0.8889579772949219,
0.8889579772949219
],
[
0.11104200035333633,
0.11104200035333633,
0.38895800709724426
],
[
0.11104200035333633,
0.8889579772949219,
0.6110420227050781
],
[
0.13895800709724426,
0.13895800709724426,
0.8610420227050781
],
[
0.36104199290275574,
0.36104199290275574,
0.8610420227050781
],
[
0.38895800709724426,
0.11104200035333633,
0.11104200035333633
],
[
0.13895800709724426,
0.36104199290275574,
0.6389579772949219
],
[
0.36104199290275574,
0.13895800709724426,
0.6389579772949219
],
[
0.38895800709724426,
0.38895800709724426,
0.38895800709724426
],
[
0.11104200035333633,
0.6110420227050781,
0.8889579772949219
],
[
0.11104200035333633,
0.38895800709724426,
0.11104200035333633
],
[
0.13895800709724426,
0.6389579772949219,
0.36104199290275574
],
[
0.36104199290275574,
0.8610420227050781,
0.36104199290275574
],
[
0.38895800709724426,
0.6110420227050781,
0.6110420227050781
],
[
0.13895800709724426,
0.8610420227050781,
0.13895800709724426
],
[
0.36104199290275574,
0.6389579772949219,
0.13895800709724426
],
[
0.8889579772949219,
0.8889579772949219,
0.38895800709724426
],
[
0.6110420227050781,
0.11104200035333633,
0.8889579772949219
],
[
0.6110420227050781,
0.8889579772949219,
0.11104200035333633
],
[
0.6389579772949219,
0.13895800709724426,
0.36104199290275574
],
[
0.8610420227050781,
0.36104199290275574,
0.36104199290275574
],
[
0.8889579772949219,
0.11104200035333633,
0.6110420227050781
],
[
0.6389579772949219,
0.36104199290275574,
0.13895800709724426
],
[
0.8610420227050781,
0.13895800709724426,
0.13895800709724426
],
[
0.8889579772949219,
0.38895800709724426,
0.8889579772949219
],
[
0.6110420227050781,
0.6110420227050781,
0.38895800709724426
],
[
0.6110420227050781,
0.38895800709724426,
0.6110420227050781
],
[
0.6389579772949219,
0.6389579772949219,
0.8610420227050781
],
[
0.8610420227050781,
0.8610420227050781,
0.8610420227050781
],
[
0.8889579772949219,
0.6110420227050781,
0.11104200035333633
],
[
0.6389579772949219,
0.8610420227050781,
0.6389579772949219
],
[
0.8610420227050781,
0.6389579772949219,
0.6389579772949219
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 10.685179710388184,
"b": 10.685179710388184,
"c": 10.685179710388184,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Er4Rh
|
hard_negative
| false
| null | 0
| 0.516532
| 0.078028
| true
|
[
"metallic"
] | null |
mp-1212945
|
[
"Er",
"Ir"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
77,
77,
77,
77,
77,
77,
77,
77
] | 40
| 2
|
[
[
0.3884910047054291,
0.8884909749031067,
0.8884909749031067
],
[
0.11150900274515152,
0.11150900274515152,
0.3884910047054291
],
[
0.11150900274515152,
0.8884909749031067,
0.6115090250968933
],
[
0.13849100470542908,
0.13849100470542908,
0.8615090250968933
],
[
0.3615089952945709,
0.3615089952945709,
0.8615090250968933
],
[
0.3884910047054291,
0.11150900274515152,
0.11150900274515152
],
[
0.13849100470542908,
0.3615089952945709,
0.6384909749031067
],
[
0.3615089952945709,
0.13849100470542908,
0.6384909749031067
],
[
0.3884910047054291,
0.3884910047054291,
0.3884910047054291
],
[
0.11150900274515152,
0.6115090250968933,
0.8884909749031067
],
[
0.11150900274515152,
0.3884910047054291,
0.11150900274515152
],
[
0.13849100470542908,
0.6384909749031067,
0.3615089952945709
],
[
0.3615089952945709,
0.8615090250968933,
0.3615089952945709
],
[
0.3884910047054291,
0.6115090250968933,
0.6115090250968933
],
[
0.13849100470542908,
0.8615090250968933,
0.13849100470542908
],
[
0.3615089952945709,
0.6384909749031067,
0.13849100470542908
],
[
0.8884909749031067,
0.8884909749031067,
0.3884910047054291
],
[
0.6115090250968933,
0.11150900274515152,
0.8884909749031067
],
[
0.6115090250968933,
0.8884909749031067,
0.11150900274515152
],
[
0.6384909749031067,
0.13849100470542908,
0.3615089952945709
],
[
0.8615090250968933,
0.3615089952945709,
0.3615089952945709
],
[
0.8884909749031067,
0.11150900274515152,
0.6115090250968933
],
[
0.6384909749031067,
0.3615089952945709,
0.13849100470542908
],
[
0.8615090250968933,
0.13849100470542908,
0.13849100470542908
],
[
0.8884909749031067,
0.3884910047054291,
0.8884909749031067
],
[
0.6115090250968933,
0.6115090250968933,
0.3884910047054291
],
[
0.6115090250968933,
0.3884910047054291,
0.6115090250968933
],
[
0.6384909749031067,
0.6384909749031067,
0.8615090250968933
],
[
0.8615090250968933,
0.8615090250968933,
0.8615090250968933
],
[
0.8884909749031067,
0.6115090250968933,
0.11150900274515152
],
[
0.6384909749031067,
0.8615090250968933,
0.6384909749031067
],
[
0.8615090250968933,
0.6384909749031067,
0.6384909749031067
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 10.752050399780273,
"b": 10.752050399780273,
"c": 10.752050399780273,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Er4Ir
|
hard_negative
| false
| null | 0
| 0.593852
| 0.101051
| true
|
[
"metallic"
] | null |
mp-1212961
|
[
"N",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 48
| 2
|
[
[
0.6157905459403992,
0.8842094540596008,
0.11579056084156036
],
[
0.8842094540596008,
0.6157905459403992,
0.11579056084156036
],
[
0.8657905459403992,
0.8657905459403992,
0.8657905459403992
],
[
0.8657905459403992,
0.13420943915843964,
0.13420943915843964
],
[
0.13420943915843964,
0.8657905459403992,
0.13420943915843964
],
[
0.13420943915843964,
0.13420943915843964,
0.8657905459403992
],
[
0.8842094540596008,
0.38420945405960083,
0.8842094540596008
],
[
0.6157905459403992,
0.11579056084156036,
0.8842094540596008
],
[
0.6157905459403992,
0.38420945405960083,
0.6157905459403992
],
[
0.8842094540596008,
0.11579056084156036,
0.6157905459403992
],
[
0.8657905459403992,
0.36579054594039917,
0.36579054594039917
],
[
0.8657905459403992,
0.6342094540596008,
0.6342094540596008
],
[
0.13420943915843964,
0.36579054594039917,
0.6342094540596008
],
[
0.13420943915843964,
0.6342094540596008,
0.36579054594039917
],
[
0.8842094540596008,
0.8842094540596008,
0.38420945405960083
],
[
0.6157905459403992,
0.6157905459403992,
0.38420945405960083
],
[
0.11579056084156036,
0.8842094540596008,
0.6157905459403992
],
[
0.38420945405960083,
0.6157905459403992,
0.6157905459403992
],
[
0.36579054594039917,
0.8657905459403992,
0.36579054594039917
],
[
0.36579054594039917,
0.13420943915843964,
0.6342094540596008
],
[
0.6342094540596008,
0.8657905459403992,
0.6342094540596008
],
[
0.6342094540596008,
0.13420943915843964,
0.36579054594039917
],
[
0.38420945405960083,
0.38420945405960083,
0.38420945405960083
],
[
0.11579056084156036,
0.11579056084156036,
0.38420945405960083
],
[
0.11579056084156036,
0.38420945405960083,
0.11579056084156036
],
[
0.38420945405960083,
0.11579056084156036,
0.11579056084156036
],
[
0.36579054594039917,
0.36579054594039917,
0.8657905459403992
],
[
0.36579054594039917,
0.6342094540596008,
0.13420943915843964
],
[
0.6342094540596008,
0.36579054594039917,
0.13420943915843964
],
[
0.6342094540596008,
0.6342094540596008,
0.8657905459403992
],
[
0.38420945405960083,
0.8842094540596008,
0.8842094540596008
],
[
0.11579056084156036,
0.6157905459403992,
0.8842094540596008
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.625,
0.125
]
] |
{
"a": 10.503787994384766,
"b": 10.503787994384766,
"c": 10.503787994384766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Eu2N
|
hard_negative
| false
| null | 0
| 0
| -0.907163
| true
|
[
"metallic"
] | null |
mp-1213030
|
[
"Fe",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
26,
26,
26,
26,
26,
26,
26,
26
] | 40
| 2
|
[
[
0.38496100902557373,
0.8849610090255737,
0.38496100902557373
],
[
0.6150389909744263,
0.11503899842500687,
0.38496100902557373
],
[
0.11503899842500687,
0.8849610090255737,
0.11503899842500687
],
[
0.13496099412441254,
0.13496099412441254,
0.36503899097442627
],
[
0.36503899097442627,
0.36503899097442627,
0.36503899097442627
],
[
0.8849610090255737,
0.11503899842500687,
0.11503899842500687
],
[
0.13496099412441254,
0.36503899097442627,
0.13496099412441254
],
[
0.36503899097442627,
0.13496099412441254,
0.13496099412441254
],
[
0.38496100902557373,
0.38496100902557373,
0.8849610090255737
],
[
0.6150389909744263,
0.6150389909744263,
0.8849610090255737
],
[
0.11503899842500687,
0.38496100902557373,
0.6150389909744263
],
[
0.13496099412441254,
0.6349610090255737,
0.8650389909744263
],
[
0.36503899097442627,
0.8650389909744263,
0.8650389909744263
],
[
0.8849610090255737,
0.6150389909744263,
0.6150389909744263
],
[
0.13496099412441254,
0.8650389909744263,
0.6349610090255737
],
[
0.36503899097442627,
0.6349610090255737,
0.6349610090255737
],
[
0.8849610090255737,
0.8849610090255737,
0.8849610090255737
],
[
0.11503899842500687,
0.11503899842500687,
0.8849610090255737
],
[
0.6150389909744263,
0.8849610090255737,
0.6150389909744263
],
[
0.6349610090255737,
0.13496099412441254,
0.8650389909744263
],
[
0.8650389909744263,
0.36503899097442627,
0.8650389909744263
],
[
0.38496100902557373,
0.11503899842500687,
0.6150389909744263
],
[
0.6349610090255737,
0.36503899097442627,
0.6349610090255737
],
[
0.8650389909744263,
0.13496099412441254,
0.6349610090255737
],
[
0.8849610090255737,
0.38496100902557373,
0.38496100902557373
],
[
0.11503899842500687,
0.6150389909744263,
0.38496100902557373
],
[
0.6150389909744263,
0.38496100902557373,
0.11503899842500687
],
[
0.6349610090255737,
0.6349610090255737,
0.36503899097442627
],
[
0.8650389909744263,
0.8650389909744263,
0.36503899097442627
],
[
0.38496100902557373,
0.6150389909744263,
0.11503899842500687
],
[
0.6349610090255737,
0.8650389909744263,
0.13496099412441254
],
[
0.8650389909744263,
0.6349610090255737,
0.13496099412441254
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.426145553588867,
"b": 10.426145553588867,
"c": 10.426145553588867,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Er4Fe
|
hard_negative
| false
| null | 0
| 0.462548
| 0.426285
| true
|
[
"metallic"
] | null |
mp-1213035
|
[
"Co",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
27,
27,
27,
27,
27,
27,
27,
27
] | 40
| 2
|
[
[
0.3855150043964386,
0.8855149745941162,
0.3855150043964386
],
[
0.6144850254058838,
0.114485003054142,
0.3855150043964386
],
[
0.114485003054142,
0.8855149745941162,
0.114485003054142
],
[
0.1355150043964386,
0.1355150043964386,
0.3644849956035614
],
[
0.3644849956035614,
0.3644849956035614,
0.3644849956035614
],
[
0.8855149745941162,
0.114485003054142,
0.114485003054142
],
[
0.1355150043964386,
0.3644849956035614,
0.1355150043964386
],
[
0.3644849956035614,
0.1355150043964386,
0.1355150043964386
],
[
0.3855150043964386,
0.3855150043964386,
0.8855149745941162
],
[
0.6144850254058838,
0.6144850254058838,
0.8855149745941162
],
[
0.114485003054142,
0.3855150043964386,
0.6144850254058838
],
[
0.1355150043964386,
0.6355149745941162,
0.8644850254058838
],
[
0.3644849956035614,
0.8644850254058838,
0.8644850254058838
],
[
0.8855149745941162,
0.6144850254058838,
0.6144850254058838
],
[
0.1355150043964386,
0.8644850254058838,
0.6355149745941162
],
[
0.3644849956035614,
0.6355149745941162,
0.6355149745941162
],
[
0.8855149745941162,
0.8855149745941162,
0.8855149745941162
],
[
0.114485003054142,
0.114485003054142,
0.8855149745941162
],
[
0.6144850254058838,
0.8855149745941162,
0.6144850254058838
],
[
0.6355149745941162,
0.1355150043964386,
0.8644850254058838
],
[
0.8644850254058838,
0.3644849956035614,
0.8644850254058838
],
[
0.3855150043964386,
0.114485003054142,
0.6144850254058838
],
[
0.6355149745941162,
0.3644849956035614,
0.6355149745941162
],
[
0.8644850254058838,
0.1355150043964386,
0.6355149745941162
],
[
0.8855149745941162,
0.3855150043964386,
0.3855150043964386
],
[
0.114485003054142,
0.6144850254058838,
0.3855150043964386
],
[
0.6144850254058838,
0.3855150043964386,
0.114485003054142
],
[
0.6355149745941162,
0.6355149745941162,
0.3644849956035614
],
[
0.8644850254058838,
0.8644850254058838,
0.3644849956035614
],
[
0.3855150043964386,
0.6144850254058838,
0.114485003054142
],
[
0.6355149745941162,
0.8644850254058838,
0.1355150043964386
],
[
0.8644850254058838,
0.6355149745941162,
0.1355150043964386
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.463179588317871,
"b": 10.463179588317871,
"c": 10.463179588317871,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Er4Co
|
hard_negative
| false
| null | 0
| 0.443967
| 0.304478
| true
|
[
"metallic"
] | null |
mp-1213096
|
[
"Ni",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
28,
28,
28,
28
] | 40
| 2
|
[
[
0.3874489963054657,
0.8874490261077881,
0.3874489963054657
],
[
0.6125509738922119,
0.1125510036945343,
0.3874489963054657
],
[
0.1125510036945343,
0.8874490261077881,
0.1125510036945343
],
[
0.1374489963054657,
0.1374489963054657,
0.3625510036945343
],
[
0.3625510036945343,
0.3625510036945343,
0.3625510036945343
],
[
0.8874490261077881,
0.1125510036945343,
0.1125510036945343
],
[
0.1374489963054657,
0.3625510036945343,
0.1374489963054657
],
[
0.3625510036945343,
0.1374489963054657,
0.1374489963054657
],
[
0.3874489963054657,
0.3874489963054657,
0.8874490261077881
],
[
0.6125509738922119,
0.6125509738922119,
0.8874490261077881
],
[
0.1125510036945343,
0.3874489963054657,
0.6125509738922119
],
[
0.1374489963054657,
0.6374490261077881,
0.8625509738922119
],
[
0.3625510036945343,
0.8625509738922119,
0.8625509738922119
],
[
0.8874490261077881,
0.6125509738922119,
0.6125509738922119
],
[
0.1374489963054657,
0.8625509738922119,
0.6374490261077881
],
[
0.3625510036945343,
0.6374490261077881,
0.6374490261077881
],
[
0.8874490261077881,
0.8874490261077881,
0.8874490261077881
],
[
0.1125510036945343,
0.1125510036945343,
0.8874490261077881
],
[
0.6125509738922119,
0.8874490261077881,
0.6125509738922119
],
[
0.6374490261077881,
0.1374489963054657,
0.8625509738922119
],
[
0.8625509738922119,
0.3625510036945343,
0.8625509738922119
],
[
0.3874489963054657,
0.1125510036945343,
0.6125509738922119
],
[
0.6374490261077881,
0.3625510036945343,
0.6374490261077881
],
[
0.8625509738922119,
0.1374489963054657,
0.6374490261077881
],
[
0.8874490261077881,
0.3874489963054657,
0.3874489963054657
],
[
0.1125510036945343,
0.6125509738922119,
0.3874489963054657
],
[
0.6125509738922119,
0.3874489963054657,
0.1125510036945343
],
[
0.6374490261077881,
0.6374490261077881,
0.3625510036945343
],
[
0.8625509738922119,
0.8625509738922119,
0.3625510036945343
],
[
0.3874489963054657,
0.6125509738922119,
0.1125510036945343
],
[
0.6374490261077881,
0.8625509738922119,
0.1374489963054657
],
[
0.8625509738922119,
0.6374490261077881,
0.1374489963054657
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.51172161102295,
"b": 10.51172161102295,
"c": 10.51172161102295,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Er4Ni
|
hard_negative
| false
| null | 0
| 0.448431
| 0.23597
| true
|
[
"metallic"
] | null |
mp-1213098
|
[
"Co",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
27,
27,
27,
27,
27,
27,
27,
27
] | 40
| 2
|
[
[
0.3859570026397705,
0.8859570026397705,
0.3859570026397705
],
[
0.6140429973602295,
0.11404299736022949,
0.3859570026397705
],
[
0.11404299736022949,
0.8859570026397705,
0.11404299736022949
],
[
0.1359570026397705,
0.1359570026397705,
0.3640429973602295
],
[
0.3640429973602295,
0.3640429973602295,
0.3640429973602295
],
[
0.8859570026397705,
0.11404299736022949,
0.11404299736022949
],
[
0.1359570026397705,
0.3640429973602295,
0.1359570026397705
],
[
0.3640429973602295,
0.1359570026397705,
0.1359570026397705
],
[
0.3859570026397705,
0.3859570026397705,
0.8859570026397705
],
[
0.6140429973602295,
0.6140429973602295,
0.8859570026397705
],
[
0.11404299736022949,
0.3859570026397705,
0.6140429973602295
],
[
0.1359570026397705,
0.6359570026397705,
0.8640429973602295
],
[
0.3640429973602295,
0.8640429973602295,
0.8640429973602295
],
[
0.8859570026397705,
0.6140429973602295,
0.6140429973602295
],
[
0.1359570026397705,
0.8640429973602295,
0.6359570026397705
],
[
0.3640429973602295,
0.6359570026397705,
0.6359570026397705
],
[
0.8859570026397705,
0.8859570026397705,
0.8859570026397705
],
[
0.11404299736022949,
0.11404299736022949,
0.8859570026397705
],
[
0.6140429973602295,
0.8859570026397705,
0.6140429973602295
],
[
0.6359570026397705,
0.1359570026397705,
0.8640429973602295
],
[
0.8640429973602295,
0.3640429973602295,
0.8640429973602295
],
[
0.3859570026397705,
0.11404299736022949,
0.6140429973602295
],
[
0.6359570026397705,
0.3640429973602295,
0.6359570026397705
],
[
0.8640429973602295,
0.1359570026397705,
0.6359570026397705
],
[
0.8859570026397705,
0.3859570026397705,
0.3859570026397705
],
[
0.11404299736022949,
0.6140429973602295,
0.3859570026397705
],
[
0.6140429973602295,
0.3859570026397705,
0.11404299736022949
],
[
0.6359570026397705,
0.6359570026397705,
0.3640429973602295
],
[
0.8640429973602295,
0.8640429973602295,
0.3640429973602295
],
[
0.3859570026397705,
0.6140429973602295,
0.11404299736022949
],
[
0.6359570026397705,
0.8640429973602295,
0.1359570026397705
],
[
0.8640429973602295,
0.6359570026397705,
0.1359570026397705
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.45928955078125,
"b": 10.45928955078125,
"c": 10.45928955078125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Dy4Co
|
hard_negative
| false
| null | 0
| 0.429201
| 0.315219
| true
|
[
"metallic"
] | null |
mp-1213212
|
[
"Eu",
"Pt"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
78,
78,
78,
78,
78,
78,
78,
78
] | 40
| 2
|
[
[
0.38239699602127075,
0.8823969960212708,
0.8823969960212708
],
[
0.11760299652814865,
0.11760299652814865,
0.38239699602127075
],
[
0.11760299652814865,
0.8823969960212708,
0.6176030039787292
],
[
0.13239699602127075,
0.13239699602127075,
0.8676030039787292
],
[
0.36760300397872925,
0.36760300397872925,
0.8676030039787292
],
[
0.38239699602127075,
0.11760299652814865,
0.11760299652814865
],
[
0.13239699602127075,
0.36760300397872925,
0.6323969960212708
],
[
0.36760300397872925,
0.13239699602127075,
0.6323969960212708
],
[
0.38239699602127075,
0.38239699602127075,
0.38239699602127075
],
[
0.11760299652814865,
0.6176030039787292,
0.8823969960212708
],
[
0.11760299652814865,
0.38239699602127075,
0.11760299652814865
],
[
0.13239699602127075,
0.6323969960212708,
0.36760300397872925
],
[
0.36760300397872925,
0.8676030039787292,
0.36760300397872925
],
[
0.38239699602127075,
0.6176030039787292,
0.6176030039787292
],
[
0.13239699602127075,
0.8676030039787292,
0.13239699602127075
],
[
0.36760300397872925,
0.6323969960212708,
0.13239699602127075
],
[
0.8823969960212708,
0.8823969960212708,
0.38239699602127075
],
[
0.6176030039787292,
0.11760299652814865,
0.8823969960212708
],
[
0.6176030039787292,
0.8823969960212708,
0.11760299652814865
],
[
0.6323969960212708,
0.13239699602127075,
0.36760300397872925
],
[
0.8676030039787292,
0.36760300397872925,
0.36760300397872925
],
[
0.8823969960212708,
0.11760299652814865,
0.6176030039787292
],
[
0.6323969960212708,
0.36760300397872925,
0.13239699602127075
],
[
0.8676030039787292,
0.13239699602127075,
0.13239699602127075
],
[
0.8823969960212708,
0.38239699602127075,
0.8823969960212708
],
[
0.6176030039787292,
0.6176030039787292,
0.38239699602127075
],
[
0.6176030039787292,
0.38239699602127075,
0.6176030039787292
],
[
0.6323969960212708,
0.6323969960212708,
0.8676030039787292
],
[
0.8676030039787292,
0.8676030039787292,
0.8676030039787292
],
[
0.8823969960212708,
0.6176030039787292,
0.11760299652814865
],
[
0.6323969960212708,
0.8676030039787292,
0.6323969960212708
],
[
0.8676030039787292,
0.6323969960212708,
0.6323969960212708
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 12.137011528015137,
"b": 12.137011528015137,
"c": 12.137011528015137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Eu4Pt
|
hard_negative
| false
| null | 0
| 0.353808
| -0.124952
| true
|
[
"metallic"
] | null |
mp-1213216
|
[
"Mn",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
25,
25,
25,
25,
25,
25,
25,
25
] | 40
| 2
|
[
[
0.3852120041847229,
0.8852120041847229,
0.3852120041847229
],
[
0.6147879958152771,
0.1147880032658577,
0.3852120041847229
],
[
0.1147880032658577,
0.8852120041847229,
0.1147880032658577
],
[
0.1352120041847229,
0.1352120041847229,
0.3647879958152771
],
[
0.3647879958152771,
0.3647879958152771,
0.3647879958152771
],
[
0.8852120041847229,
0.1147880032658577,
0.1147880032658577
],
[
0.1352120041847229,
0.3647879958152771,
0.1352120041847229
],
[
0.3647879958152771,
0.1352120041847229,
0.1352120041847229
],
[
0.3852120041847229,
0.3852120041847229,
0.8852120041847229
],
[
0.6147879958152771,
0.6147879958152771,
0.8852120041847229
],
[
0.1147880032658577,
0.3852120041847229,
0.6147879958152771
],
[
0.1352120041847229,
0.6352120041847229,
0.8647879958152771
],
[
0.3647879958152771,
0.8647879958152771,
0.8647879958152771
],
[
0.8852120041847229,
0.6147879958152771,
0.6147879958152771
],
[
0.1352120041847229,
0.8647879958152771,
0.6352120041847229
],
[
0.3647879958152771,
0.6352120041847229,
0.6352120041847229
],
[
0.8852120041847229,
0.8852120041847229,
0.8852120041847229
],
[
0.1147880032658577,
0.1147880032658577,
0.8852120041847229
],
[
0.6147879958152771,
0.8852120041847229,
0.6147879958152771
],
[
0.6352120041847229,
0.1352120041847229,
0.8647879958152771
],
[
0.8647879958152771,
0.3647879958152771,
0.8647879958152771
],
[
0.3852120041847229,
0.1147880032658577,
0.6147879958152771
],
[
0.6352120041847229,
0.3647879958152771,
0.6352120041847229
],
[
0.8647879958152771,
0.1352120041847229,
0.6352120041847229
],
[
0.8852120041847229,
0.3852120041847229,
0.3852120041847229
],
[
0.1147880032658577,
0.6147879958152771,
0.3852120041847229
],
[
0.6147879958152771,
0.3852120041847229,
0.1147880032658577
],
[
0.6352120041847229,
0.6352120041847229,
0.3647879958152771
],
[
0.8647879958152771,
0.8647879958152771,
0.3647879958152771
],
[
0.3852120041847229,
0.6147879958152771,
0.1147880032658577
],
[
0.6352120041847229,
0.8647879958152771,
0.1352120041847229
],
[
0.8647879958152771,
0.6352120041847229,
0.1352120041847229
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.55042552947998,
"b": 10.55042552947998,
"c": 10.55042552947998,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Dy4Mn
|
hard_negative
| false
| null | 0
| 0.552428
| 0.538692
| true
|
[
"metallic"
] | null |
mp-1213233
|
[
"Ni",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
28,
28,
28,
28,
28,
28,
28,
28
] | 40
| 2
|
[
[
0.3872640132904053,
0.8872640132904053,
0.3872640132904053
],
[
0.6127359867095947,
0.11273600161075592,
0.3872640132904053
],
[
0.11273600161075592,
0.8872640132904053,
0.11273600161075592
],
[
0.13726399838924408,
0.13726399838924408,
0.3627359867095947
],
[
0.3627359867095947,
0.3627359867095947,
0.3627359867095947
],
[
0.8872640132904053,
0.11273600161075592,
0.11273600161075592
],
[
0.13726399838924408,
0.3627359867095947,
0.13726399838924408
],
[
0.3627359867095947,
0.13726399838924408,
0.13726399838924408
],
[
0.3872640132904053,
0.3872640132904053,
0.8872640132904053
],
[
0.6127359867095947,
0.6127359867095947,
0.8872640132904053
],
[
0.11273600161075592,
0.3872640132904053,
0.6127359867095947
],
[
0.13726399838924408,
0.6372640132904053,
0.8627359867095947
],
[
0.3627359867095947,
0.8627359867095947,
0.8627359867095947
],
[
0.8872640132904053,
0.6127359867095947,
0.6127359867095947
],
[
0.13726399838924408,
0.8627359867095947,
0.6372640132904053
],
[
0.3627359867095947,
0.6372640132904053,
0.6372640132904053
],
[
0.8872640132904053,
0.8872640132904053,
0.8872640132904053
],
[
0.11273600161075592,
0.11273600161075592,
0.8872640132904053
],
[
0.6127359867095947,
0.8872640132904053,
0.6127359867095947
],
[
0.6372640132904053,
0.13726399838924408,
0.8627359867095947
],
[
0.8627359867095947,
0.3627359867095947,
0.8627359867095947
],
[
0.3872640132904053,
0.11273600161075592,
0.6127359867095947
],
[
0.6372640132904053,
0.3627359867095947,
0.6372640132904053
],
[
0.8627359867095947,
0.13726399838924408,
0.6372640132904053
],
[
0.8872640132904053,
0.3872640132904053,
0.3872640132904053
],
[
0.11273600161075592,
0.6127359867095947,
0.3872640132904053
],
[
0.6127359867095947,
0.3872640132904053,
0.11273600161075592
],
[
0.6372640132904053,
0.6372640132904053,
0.3627359867095947
],
[
0.8627359867095947,
0.8627359867095947,
0.3627359867095947
],
[
0.3872640132904053,
0.6127359867095947,
0.11273600161075592
],
[
0.6372640132904053,
0.8627359867095947,
0.13726399838924408
],
[
0.8627359867095947,
0.6372640132904053,
0.13726399838924408
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.588086128234863,
"b": 10.588086128234863,
"c": 10.588086128234863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Dy4Ni
|
hard_negative
| false
| null | 0
| 0.428508
| 0.249088
| true
|
[
"metallic"
] | null |
mp-1213260
|
[
"Fe",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
26,
26,
26,
26,
26,
26,
26,
26
] | 40
| 2
|
[
[
0.3844889998435974,
0.8844889998435974,
0.3844889998435974
],
[
0.6155110001564026,
0.11551100015640259,
0.3844889998435974
],
[
0.11551100015640259,
0.8844889998435974,
0.11551100015640259
],
[
0.1344889998435974,
0.1344889998435974,
0.3655110001564026
],
[
0.3655110001564026,
0.3655110001564026,
0.3655110001564026
],
[
0.8844889998435974,
0.11551100015640259,
0.11551100015640259
],
[
0.1344889998435974,
0.3655110001564026,
0.1344889998435974
],
[
0.3655110001564026,
0.1344889998435974,
0.1344889998435974
],
[
0.3844889998435974,
0.3844889998435974,
0.8844889998435974
],
[
0.6155110001564026,
0.6155110001564026,
0.8844889998435974
],
[
0.11551100015640259,
0.3844889998435974,
0.6155110001564026
],
[
0.1344889998435974,
0.6344889998435974,
0.8655110001564026
],
[
0.3655110001564026,
0.8655110001564026,
0.8655110001564026
],
[
0.8844889998435974,
0.6155110001564026,
0.6155110001564026
],
[
0.1344889998435974,
0.8655110001564026,
0.6344889998435974
],
[
0.3655110001564026,
0.6344889998435974,
0.6344889998435974
],
[
0.8844889998435974,
0.8844889998435974,
0.8844889998435974
],
[
0.11551100015640259,
0.11551100015640259,
0.8844889998435974
],
[
0.6155110001564026,
0.8844889998435974,
0.6155110001564026
],
[
0.6344889998435974,
0.1344889998435974,
0.8655110001564026
],
[
0.8655110001564026,
0.3655110001564026,
0.8655110001564026
],
[
0.3844889998435974,
0.11551100015640259,
0.6155110001564026
],
[
0.6344889998435974,
0.3655110001564026,
0.6344889998435974
],
[
0.8655110001564026,
0.1344889998435974,
0.6344889998435974
],
[
0.8844889998435974,
0.3844889998435974,
0.3844889998435974
],
[
0.11551100015640259,
0.6155110001564026,
0.3844889998435974
],
[
0.6155110001564026,
0.3844889998435974,
0.11551100015640259
],
[
0.6344889998435974,
0.6344889998435974,
0.3655110001564026
],
[
0.8655110001564026,
0.8655110001564026,
0.3655110001564026
],
[
0.3844889998435974,
0.6155110001564026,
0.11551100015640259
],
[
0.6344889998435974,
0.8655110001564026,
0.1344889998435974
],
[
0.8655110001564026,
0.6344889998435974,
0.1344889998435974
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.561705589294434,
"b": 10.561705589294434,
"c": 10.561705589294434,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Dy4Fe
|
hard_negative
| false
| null | 0
| 0.453118
| 0.430636
| true
|
[
"metallic"
] | null |
mp-1213330
|
[
"Al",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
13,
13,
13,
13,
13,
13,
13,
13
] | 40
| 2
|
[
[
0.3912479877471924,
0.8912479877471924,
0.3912479877471924
],
[
0.6087520122528076,
0.10875199735164642,
0.3912479877471924
],
[
0.10875199735164642,
0.8912479877471924,
0.10875199735164642
],
[
0.14124800264835358,
0.14124800264835358,
0.3587520122528076
],
[
0.3587520122528076,
0.3587520122528076,
0.3587520122528076
],
[
0.8912479877471924,
0.10875199735164642,
0.10875199735164642
],
[
0.14124800264835358,
0.3587520122528076,
0.14124800264835358
],
[
0.3587520122528076,
0.14124800264835358,
0.14124800264835358
],
[
0.3912479877471924,
0.3912479877471924,
0.8912479877471924
],
[
0.6087520122528076,
0.6087520122528076,
0.8912479877471924
],
[
0.10875199735164642,
0.3912479877471924,
0.6087520122528076
],
[
0.14124800264835358,
0.6412479877471924,
0.8587520122528076
],
[
0.3587520122528076,
0.8587520122528076,
0.8587520122528076
],
[
0.8912479877471924,
0.6087520122528076,
0.6087520122528076
],
[
0.14124800264835358,
0.8587520122528076,
0.6412479877471924
],
[
0.3587520122528076,
0.6412479877471924,
0.6412479877471924
],
[
0.8912479877471924,
0.8912479877471924,
0.8912479877471924
],
[
0.10875199735164642,
0.10875199735164642,
0.8912479877471924
],
[
0.6087520122528076,
0.8912479877471924,
0.6087520122528076
],
[
0.6412479877471924,
0.14124800264835358,
0.8587520122528076
],
[
0.8587520122528076,
0.3587520122528076,
0.8587520122528076
],
[
0.3912479877471924,
0.10875199735164642,
0.6087520122528076
],
[
0.6412479877471924,
0.3587520122528076,
0.6412479877471924
],
[
0.8587520122528076,
0.14124800264835358,
0.6412479877471924
],
[
0.8912479877471924,
0.3912479877471924,
0.3912479877471924
],
[
0.10875199735164642,
0.6087520122528076,
0.3912479877471924
],
[
0.6087520122528076,
0.3912479877471924,
0.10875199735164642
],
[
0.6412479877471924,
0.6412479877471924,
0.3587520122528076
],
[
0.8587520122528076,
0.8587520122528076,
0.3587520122528076
],
[
0.3912479877471924,
0.6087520122528076,
0.10875199735164642
],
[
0.6412479877471924,
0.8587520122528076,
0.14124800264835358
],
[
0.8587520122528076,
0.6412479877471924,
0.14124800264835358
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 12.207200050354004,
"b": 12.207200050354004,
"c": 12.207200050354004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Eu4Al
|
hard_negative
| false
| null | 0
| 0.449152
| 0.307242
| true
|
[
"metallic"
] | null |
mp-1213370
|
[
"Ga",
"Ru"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 48
| 2
|
[
[
0.1066463366150856,
0.393353670835495,
0.6066463589668274
],
[
0.8933536410331726,
0.6066463589668274,
0.6066463589668274
],
[
0.393353670835495,
0.393353670835495,
0.8933536410331726
],
[
0.6433536410331726,
0.356646329164505,
0.6433536410331726
],
[
0.6066463589668274,
0.6066463589668274,
0.8933536410331726
],
[
0.8566463589668274,
0.143353670835495,
0.6433536410331726
],
[
0.8566463589668274,
0.356646329164505,
0.8566463589668274
],
[
0.6433536410331726,
0.143353670835495,
0.8566463589668274
],
[
0.1066463366150856,
0.8933536410331726,
0.1066463366150856
],
[
0.8933536410331726,
0.1066463366150856,
0.1066463366150856
],
[
0.393353670835495,
0.8933536410331726,
0.393353670835495
],
[
0.6433536410331726,
0.8566463589668274,
0.143353670835495
],
[
0.6066463589668274,
0.1066463366150856,
0.393353670835495
],
[
0.8566463589668274,
0.6433536410331726,
0.143353670835495
],
[
0.8566463589668274,
0.8566463589668274,
0.356646329164505
],
[
0.6433536410331726,
0.6433536410331726,
0.356646329164505
],
[
0.6066463589668274,
0.393353670835495,
0.1066463366150856
],
[
0.393353670835495,
0.6066463589668274,
0.1066463366150856
],
[
0.8933536410331726,
0.393353670835495,
0.393353670835495
],
[
0.143353670835495,
0.356646329164505,
0.143353670835495
],
[
0.1066463366150856,
0.6066463589668274,
0.393353670835495
],
[
0.356646329164505,
0.143353670835495,
0.143353670835495
],
[
0.356646329164505,
0.356646329164505,
0.356646329164505
],
[
0.143353670835495,
0.143353670835495,
0.356646329164505
],
[
0.6066463589668274,
0.8933536410331726,
0.6066463589668274
],
[
0.393353670835495,
0.1066463366150856,
0.6066463589668274
],
[
0.8933536410331726,
0.8933536410331726,
0.8933536410331726
],
[
0.143353670835495,
0.8566463589668274,
0.6433536410331726
],
[
0.1066463366150856,
0.1066463366150856,
0.8933536410331726
],
[
0.356646329164505,
0.6433536410331726,
0.6433536410331726
],
[
0.356646329164505,
0.8566463589668274,
0.8566463589668274
],
[
0.143353670835495,
0.6433536410331726,
0.8566463589668274
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.125,
0.125
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.375,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.375,
0.875
]
] |
{
"a": 9.295906066894531,
"b": 9.295906066894531,
"c": 9.295906066894531,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ga2Ru
|
hard_negative
| false
| null | 0
| 0.405553
| -0.038028
| true
|
[
"metallic"
] | null |
mp-1213373
|
[
"Pd",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
46,
46,
46,
46,
46,
46,
46,
46
] | 40
| 2
|
[
[
0.38429999351501465,
0.8842999935150146,
0.8842999935150146
],
[
0.11569999903440475,
0.11569999903440475,
0.38429999351501465
],
[
0.11569999903440475,
0.8842999935150146,
0.6157000064849854
],
[
0.13429999351501465,
0.13429999351501465,
0.8657000064849854
],
[
0.36570000648498535,
0.36570000648498535,
0.8657000064849854
],
[
0.38429999351501465,
0.11569999903440475,
0.11569999903440475
],
[
0.13429999351501465,
0.36570000648498535,
0.6342999935150146
],
[
0.36570000648498535,
0.13429999351501465,
0.6342999935150146
],
[
0.38429999351501465,
0.38429999351501465,
0.38429999351501465
],
[
0.11569999903440475,
0.6157000064849854,
0.8842999935150146
],
[
0.11569999903440475,
0.38429999351501465,
0.11569999903440475
],
[
0.13429999351501465,
0.6342999935150146,
0.36570000648498535
],
[
0.36570000648498535,
0.8657000064849854,
0.36570000648498535
],
[
0.38429999351501465,
0.6157000064849854,
0.6157000064849854
],
[
0.13429999351501465,
0.8657000064849854,
0.13429999351501465
],
[
0.36570000648498535,
0.6342999935150146,
0.13429999351501465
],
[
0.8842999935150146,
0.8842999935150146,
0.38429999351501465
],
[
0.6157000064849854,
0.11569999903440475,
0.8842999935150146
],
[
0.6157000064849854,
0.8842999935150146,
0.11569999903440475
],
[
0.6342999935150146,
0.13429999351501465,
0.36570000648498535
],
[
0.8657000064849854,
0.36570000648498535,
0.36570000648498535
],
[
0.8842999935150146,
0.11569999903440475,
0.6157000064849854
],
[
0.6342999935150146,
0.36570000648498535,
0.13429999351501465
],
[
0.8657000064849854,
0.13429999351501465,
0.13429999351501465
],
[
0.8842999935150146,
0.38429999351501465,
0.8842999935150146
],
[
0.6157000064849854,
0.6157000064849854,
0.38429999351501465
],
[
0.6157000064849854,
0.38429999351501465,
0.6157000064849854
],
[
0.6342999935150146,
0.6342999935150146,
0.8657000064849854
],
[
0.8657000064849854,
0.8657000064849854,
0.8657000064849854
],
[
0.8842999935150146,
0.6157000064849854,
0.11569999903440475
],
[
0.6342999935150146,
0.8657000064849854,
0.6342999935150146
],
[
0.8657000064849854,
0.6342999935150146,
0.6342999935150146
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 11.978774070739746,
"b": 11.978774070739746,
"c": 11.978774070739746,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Eu4Pd
|
hard_negative
| false
| null | 0
| 0.31884
| -0.014418
| true
|
[
"metallic"
] | null |
mp-1213461
|
[
"Ni",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
28,
28,
28,
28,
28,
28,
28,
28
] | 40
| 2
|
[
[
0.3853349983692169,
0.8853350281715393,
0.8853350281715393
],
[
0.11466500163078308,
0.11466500163078308,
0.3853349983692169
],
[
0.11466500163078308,
0.8853350281715393,
0.6146649718284607
],
[
0.13533499836921692,
0.13533499836921692,
0.8646649718284607
],
[
0.3646650016307831,
0.3646650016307831,
0.8646649718284607
],
[
0.3853349983692169,
0.11466500163078308,
0.11466500163078308
],
[
0.13533499836921692,
0.3646650016307831,
0.6353350281715393
],
[
0.3646650016307831,
0.13533499836921692,
0.6353350281715393
],
[
0.3853349983692169,
0.3853349983692169,
0.3853349983692169
],
[
0.11466500163078308,
0.6146649718284607,
0.8853350281715393
],
[
0.11466500163078308,
0.3853349983692169,
0.11466500163078308
],
[
0.13533499836921692,
0.6353350281715393,
0.3646650016307831
],
[
0.3646650016307831,
0.8646649718284607,
0.3646650016307831
],
[
0.3853349983692169,
0.6146649718284607,
0.6146649718284607
],
[
0.13533499836921692,
0.8646649718284607,
0.13533499836921692
],
[
0.3646650016307831,
0.6353350281715393,
0.13533499836921692
],
[
0.8853350281715393,
0.8853350281715393,
0.3853349983692169
],
[
0.6146649718284607,
0.11466500163078308,
0.8853350281715393
],
[
0.6146649718284607,
0.8853350281715393,
0.11466500163078308
],
[
0.6353350281715393,
0.13533499836921692,
0.3646650016307831
],
[
0.8646649718284607,
0.3646650016307831,
0.3646650016307831
],
[
0.8853350281715393,
0.11466500163078308,
0.6146649718284607
],
[
0.6353350281715393,
0.3646650016307831,
0.13533499836921692
],
[
0.8646649718284607,
0.13533499836921692,
0.13533499836921692
],
[
0.8853350281715393,
0.3853349983692169,
0.8853350281715393
],
[
0.6146649718284607,
0.6146649718284607,
0.3853349983692169
],
[
0.6146649718284607,
0.3853349983692169,
0.6146649718284607
],
[
0.6353350281715393,
0.6353350281715393,
0.8646649718284607
],
[
0.8646649718284607,
0.8646649718284607,
0.8646649718284607
],
[
0.8853350281715393,
0.6146649718284607,
0.11466500163078308
],
[
0.6353350281715393,
0.8646649718284607,
0.6353350281715393
],
[
0.8646649718284607,
0.6353350281715393,
0.6353350281715393
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 11.23758602142334,
"b": 11.23758602142334,
"c": 11.23758602142334,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
La4Ni
|
hard_negative
| false
| null | 0
| 0.295813
| 0.144857
| true
|
[
"metallic"
] | null |
mp-1213581
|
[
"Fe",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
26,
26,
26,
26,
26,
26,
26,
26
] | 40
| 2
|
[
[
0.38489198684692383,
0.8848919868469238,
0.38489198684692383
],
[
0.6151080131530762,
0.11510799825191498,
0.38489198684692383
],
[
0.11510799825191498,
0.8848919868469238,
0.11510799825191498
],
[
0.13489200174808502,
0.13489200174808502,
0.36510801315307617
],
[
0.36510801315307617,
0.36510801315307617,
0.36510801315307617
],
[
0.8848919868469238,
0.11510799825191498,
0.11510799825191498
],
[
0.13489200174808502,
0.36510801315307617,
0.13489200174808502
],
[
0.36510801315307617,
0.13489200174808502,
0.13489200174808502
],
[
0.38489198684692383,
0.38489198684692383,
0.8848919868469238
],
[
0.6151080131530762,
0.6151080131530762,
0.8848919868469238
],
[
0.11510799825191498,
0.38489198684692383,
0.6151080131530762
],
[
0.13489200174808502,
0.6348919868469238,
0.8651080131530762
],
[
0.36510801315307617,
0.8651080131530762,
0.8651080131530762
],
[
0.8848919868469238,
0.6151080131530762,
0.6151080131530762
],
[
0.13489200174808502,
0.8651080131530762,
0.6348919868469238
],
[
0.36510801315307617,
0.6348919868469238,
0.6348919868469238
],
[
0.8848919868469238,
0.8848919868469238,
0.8848919868469238
],
[
0.11510799825191498,
0.11510799825191498,
0.8848919868469238
],
[
0.6151080131530762,
0.8848919868469238,
0.6151080131530762
],
[
0.6348919868469238,
0.13489200174808502,
0.8651080131530762
],
[
0.8651080131530762,
0.36510801315307617,
0.8651080131530762
],
[
0.38489198684692383,
0.11510799825191498,
0.6151080131530762
],
[
0.6348919868469238,
0.36510801315307617,
0.6348919868469238
],
[
0.8651080131530762,
0.13489200174808502,
0.6348919868469238
],
[
0.8848919868469238,
0.38489198684692383,
0.38489198684692383
],
[
0.11510799825191498,
0.6151080131530762,
0.38489198684692383
],
[
0.6151080131530762,
0.38489198684692383,
0.11510799825191498
],
[
0.6348919868469238,
0.6348919868469238,
0.36510801315307617
],
[
0.8651080131530762,
0.8651080131530762,
0.36510801315307617
],
[
0.38489198684692383,
0.6151080131530762,
0.11510799825191498
],
[
0.6348919868469238,
0.8651080131530762,
0.13489200174808502
],
[
0.8651080131530762,
0.6348919868469238,
0.13489200174808502
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.384721755981445,
"b": 10.384721755981445,
"c": 10.384721755981445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ho4Fe
|
hard_negative
| false
| null | 0
| 0.465874
| 0.437493
| true
|
[
"metallic"
] | null |
mp-1213934
|
[
"Ce",
"Pt"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
78,
78,
78,
78,
78,
78,
78,
78
] | 40
| 2
|
[
[
0.39146101474761963,
0.8914610147476196,
0.8914610147476196
],
[
0.10853900015354156,
0.10853900015354156,
0.39146101474761963
],
[
0.10853900015354156,
0.8914610147476196,
0.6085389852523804
],
[
0.14146099984645844,
0.14146099984645844,
0.8585389852523804
],
[
0.35853898525238037,
0.35853898525238037,
0.8585389852523804
],
[
0.39146101474761963,
0.10853900015354156,
0.10853900015354156
],
[
0.14146099984645844,
0.35853898525238037,
0.6414610147476196
],
[
0.35853898525238037,
0.14146099984645844,
0.6414610147476196
],
[
0.39146101474761963,
0.39146101474761963,
0.39146101474761963
],
[
0.10853900015354156,
0.6085389852523804,
0.8914610147476196
],
[
0.10853900015354156,
0.39146101474761963,
0.10853900015354156
],
[
0.14146099984645844,
0.6414610147476196,
0.35853898525238037
],
[
0.35853898525238037,
0.8585389852523804,
0.35853898525238037
],
[
0.39146101474761963,
0.6085389852523804,
0.6085389852523804
],
[
0.14146099984645844,
0.8585389852523804,
0.14146099984645844
],
[
0.35853898525238037,
0.6414610147476196,
0.14146099984645844
],
[
0.8914610147476196,
0.8914610147476196,
0.39146101474761963
],
[
0.6085389852523804,
0.10853900015354156,
0.8914610147476196
],
[
0.6085389852523804,
0.8914610147476196,
0.10853900015354156
],
[
0.6414610147476196,
0.14146099984645844,
0.35853898525238037
],
[
0.8585389852523804,
0.35853898525238037,
0.35853898525238037
],
[
0.8914610147476196,
0.10853900015354156,
0.6085389852523804
],
[
0.6414610147476196,
0.35853898525238037,
0.14146099984645844
],
[
0.8585389852523804,
0.14146099984645844,
0.14146099984645844
],
[
0.8914610147476196,
0.39146101474761963,
0.8914610147476196
],
[
0.6085389852523804,
0.6085389852523804,
0.39146101474761963
],
[
0.6085389852523804,
0.39146101474761963,
0.6085389852523804
],
[
0.6414610147476196,
0.6414610147476196,
0.8585389852523804
],
[
0.8585389852523804,
0.8585389852523804,
0.8585389852523804
],
[
0.8914610147476196,
0.6085389852523804,
0.10853900015354156
],
[
0.6414610147476196,
0.8585389852523804,
0.6414610147476196
],
[
0.8585389852523804,
0.6414610147476196,
0.6414610147476196
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 11.003412246704102,
"b": 11.003412246704102,
"c": 11.003412246704102,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ce4Pt
|
hard_negative
| false
| null | 0
| 0.521328
| 0.027892
| true
|
[
"metallic"
] | null |
mp-1213958
|
[
"Fe",
"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,
58,
58,
58,
58,
58,
58,
58,
58,
26,
26,
26,
26,
26,
26,
26,
26
] | 40
| 2
|
[
[
0.38577699661254883,
0.8857769966125488,
0.38577699661254883
],
[
0.6142230033874512,
0.11422300338745117,
0.38577699661254883
],
[
0.11422300338745117,
0.8857769966125488,
0.11422300338745117
],
[
0.13577699661254883,
0.13577699661254883,
0.36422300338745117
],
[
0.36422300338745117,
0.36422300338745117,
0.36422300338745117
],
[
0.8857769966125488,
0.11422300338745117,
0.11422300338745117
],
[
0.13577699661254883,
0.36422300338745117,
0.13577699661254883
],
[
0.36422300338745117,
0.13577699661254883,
0.13577699661254883
],
[
0.38577699661254883,
0.38577699661254883,
0.8857769966125488
],
[
0.6142230033874512,
0.6142230033874512,
0.8857769966125488
],
[
0.11422300338745117,
0.38577699661254883,
0.6142230033874512
],
[
0.13577699661254883,
0.6357769966125488,
0.8642230033874512
],
[
0.36422300338745117,
0.8642230033874512,
0.8642230033874512
],
[
0.8857769966125488,
0.6142230033874512,
0.6142230033874512
],
[
0.13577699661254883,
0.8642230033874512,
0.6357769966125488
],
[
0.36422300338745117,
0.6357769966125488,
0.6357769966125488
],
[
0.8857769966125488,
0.8857769966125488,
0.8857769966125488
],
[
0.11422300338745117,
0.11422300338745117,
0.8857769966125488
],
[
0.6142230033874512,
0.8857769966125488,
0.6142230033874512
],
[
0.6357769966125488,
0.13577699661254883,
0.8642230033874512
],
[
0.8642230033874512,
0.36422300338745117,
0.8642230033874512
],
[
0.38577699661254883,
0.11422300338745117,
0.6142230033874512
],
[
0.6357769966125488,
0.36422300338745117,
0.6357769966125488
],
[
0.8642230033874512,
0.13577699661254883,
0.6357769966125488
],
[
0.8857769966125488,
0.38577699661254883,
0.38577699661254883
],
[
0.11422300338745117,
0.6142230033874512,
0.38577699661254883
],
[
0.6142230033874512,
0.38577699661254883,
0.11422300338745117
],
[
0.6357769966125488,
0.6357769966125488,
0.36422300338745117
],
[
0.8642230033874512,
0.8642230033874512,
0.36422300338745117
],
[
0.38577699661254883,
0.6142230033874512,
0.11422300338745117
],
[
0.6357769966125488,
0.8642230033874512,
0.13577699661254883
],
[
0.8642230033874512,
0.6357769966125488,
0.13577699661254883
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.227463722229004,
"b": 10.227463722229004,
"c": 10.227463722229004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ce4Fe
|
hard_negative
| false
| null | 0
| 0.347717
| 0.323613
| true
|
[
"metallic"
] | null |
mp-1213963
|
[
"Ce",
"Os"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
76,
76,
76,
76,
76,
76,
76,
76
] | 40
| 2
|
[
[
0.3900130093097687,
0.8900129795074463,
0.8900129795074463
],
[
0.10998699814081192,
0.10998699814081192,
0.3900130093097687
],
[
0.10998699814081192,
0.8900129795074463,
0.6099870204925537
],
[
0.14001299440860748,
0.14001299440860748,
0.8599870204925537
],
[
0.3599869906902313,
0.3599869906902313,
0.8599870204925537
],
[
0.3900130093097687,
0.10998699814081192,
0.10998699814081192
],
[
0.14001299440860748,
0.3599869906902313,
0.6400129795074463
],
[
0.3599869906902313,
0.14001299440860748,
0.6400129795074463
],
[
0.3900130093097687,
0.3900130093097687,
0.3900130093097687
],
[
0.10998699814081192,
0.6099870204925537,
0.8900129795074463
],
[
0.10998699814081192,
0.3900130093097687,
0.10998699814081192
],
[
0.14001299440860748,
0.6400129795074463,
0.3599869906902313
],
[
0.3599869906902313,
0.8599870204925537,
0.3599869906902313
],
[
0.3900130093097687,
0.6099870204925537,
0.6099870204925537
],
[
0.14001299440860748,
0.8599870204925537,
0.14001299440860748
],
[
0.3599869906902313,
0.6400129795074463,
0.14001299440860748
],
[
0.8900129795074463,
0.8900129795074463,
0.3900130093097687
],
[
0.6099870204925537,
0.10998699814081192,
0.8900129795074463
],
[
0.6099870204925537,
0.8900129795074463,
0.10998699814081192
],
[
0.6400129795074463,
0.14001299440860748,
0.3599869906902313
],
[
0.8599870204925537,
0.3599869906902313,
0.3599869906902313
],
[
0.8900129795074463,
0.10998699814081192,
0.6099870204925537
],
[
0.6400129795074463,
0.3599869906902313,
0.14001299440860748
],
[
0.8599870204925537,
0.14001299440860748,
0.14001299440860748
],
[
0.8900129795074463,
0.3900130093097687,
0.8900129795074463
],
[
0.6099870204925537,
0.6099870204925537,
0.3900130093097687
],
[
0.6099870204925537,
0.3900130093097687,
0.6099870204925537
],
[
0.6400129795074463,
0.6400129795074463,
0.8599870204925537
],
[
0.8599870204925537,
0.8599870204925537,
0.8599870204925537
],
[
0.8900129795074463,
0.6099870204925537,
0.10998699814081192
],
[
0.6400129795074463,
0.8599870204925537,
0.6400129795074463
],
[
0.8599870204925537,
0.6400129795074463,
0.6400129795074463
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 10.729915618896484,
"b": 10.729915618896484,
"c": 10.729915618896484,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ce4Os
|
hard_negative
| false
| null | 0
| 0.476757
| 0.375669
| true
|
[
"metallic"
] | null |
mp-1214027
|
[
"Ru",
"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,
58,
58,
58,
58,
58,
58,
58,
58,
44,
44,
44,
44,
44,
44,
44,
44
] | 40
| 2
|
[
[
0.3922309875488281,
0.8922309875488281,
0.8922309875488281
],
[
0.10776899755001068,
0.10776899755001068,
0.3922309875488281
],
[
0.10776899755001068,
0.8922309875488281,
0.6077690124511719
],
[
0.14223100244998932,
0.14223100244998932,
0.8577690124511719
],
[
0.3577690124511719,
0.3577690124511719,
0.8577690124511719
],
[
0.3922309875488281,
0.10776899755001068,
0.10776899755001068
],
[
0.14223100244998932,
0.3577690124511719,
0.6422309875488281
],
[
0.3577690124511719,
0.14223100244998932,
0.6422309875488281
],
[
0.3922309875488281,
0.3922309875488281,
0.3922309875488281
],
[
0.10776899755001068,
0.6077690124511719,
0.8922309875488281
],
[
0.10776899755001068,
0.3922309875488281,
0.10776899755001068
],
[
0.14223100244998932,
0.6422309875488281,
0.3577690124511719
],
[
0.3577690124511719,
0.8577690124511719,
0.3577690124511719
],
[
0.3922309875488281,
0.6077690124511719,
0.6077690124511719
],
[
0.14223100244998932,
0.8577690124511719,
0.14223100244998932
],
[
0.3577690124511719,
0.6422309875488281,
0.14223100244998932
],
[
0.8922309875488281,
0.8922309875488281,
0.3922309875488281
],
[
0.6077690124511719,
0.10776899755001068,
0.8922309875488281
],
[
0.6077690124511719,
0.8922309875488281,
0.10776899755001068
],
[
0.6422309875488281,
0.14223100244998932,
0.3577690124511719
],
[
0.8577690124511719,
0.3577690124511719,
0.3577690124511719
],
[
0.8922309875488281,
0.10776899755001068,
0.6077690124511719
],
[
0.6422309875488281,
0.3577690124511719,
0.14223100244998932
],
[
0.8577690124511719,
0.14223100244998932,
0.14223100244998932
],
[
0.8922309875488281,
0.3922309875488281,
0.8922309875488281
],
[
0.6077690124511719,
0.6077690124511719,
0.3922309875488281
],
[
0.6077690124511719,
0.3922309875488281,
0.6077690124511719
],
[
0.6422309875488281,
0.6422309875488281,
0.8577690124511719
],
[
0.8577690124511719,
0.8577690124511719,
0.8577690124511719
],
[
0.8922309875488281,
0.6077690124511719,
0.10776899755001068
],
[
0.6422309875488281,
0.8577690124511719,
0.6422309875488281
],
[
0.8577690124511719,
0.6422309875488281,
0.6422309875488281
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 10.447999954223633,
"b": 10.447999954223633,
"c": 10.447999954223633,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ce4Ru
|
hard_negative
| false
| null | 0
| 0.424041
| 0.242875
| true
|
[
"metallic"
] | null |
mp-1214044
|
[
"Al",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
13,
13,
13,
13,
13,
13,
13,
13
] | 40
| 2
|
[
[
0.3900449872016907,
0.8900449872016907,
0.8900449872016907
],
[
0.10995499789714813,
0.10995499789714813,
0.3900449872016907
],
[
0.10995499789714813,
0.8900449872016907,
0.6099550127983093
],
[
0.14004500210285187,
0.14004500210285187,
0.8599550127983093
],
[
0.3599550127983093,
0.3599550127983093,
0.8599550127983093
],
[
0.3900449872016907,
0.10995499789714813,
0.10995499789714813
],
[
0.14004500210285187,
0.3599550127983093,
0.6400449872016907
],
[
0.3599550127983093,
0.14004500210285187,
0.6400449872016907
],
[
0.3900449872016907,
0.3900449872016907,
0.3900449872016907
],
[
0.10995499789714813,
0.6099550127983093,
0.8900449872016907
],
[
0.10995499789714813,
0.3900449872016907,
0.10995499789714813
],
[
0.14004500210285187,
0.6400449872016907,
0.3599550127983093
],
[
0.3599550127983093,
0.8599550127983093,
0.3599550127983093
],
[
0.3900449872016907,
0.6099550127983093,
0.6099550127983093
],
[
0.14004500210285187,
0.8599550127983093,
0.14004500210285187
],
[
0.3599550127983093,
0.6400449872016907,
0.14004500210285187
],
[
0.8900449872016907,
0.8900449872016907,
0.3900449872016907
],
[
0.6099550127983093,
0.10995499789714813,
0.8900449872016907
],
[
0.6099550127983093,
0.8900449872016907,
0.10995499789714813
],
[
0.6400449872016907,
0.14004500210285187,
0.3599550127983093
],
[
0.8599550127983093,
0.3599550127983093,
0.3599550127983093
],
[
0.8900449872016907,
0.10995499789714813,
0.6099550127983093
],
[
0.6400449872016907,
0.3599550127983093,
0.14004500210285187
],
[
0.8599550127983093,
0.14004500210285187,
0.14004500210285187
],
[
0.8900449872016907,
0.3900449872016907,
0.8900449872016907
],
[
0.6099550127983093,
0.6099550127983093,
0.3900449872016907
],
[
0.6099550127983093,
0.3900449872016907,
0.6099550127983093
],
[
0.6400449872016907,
0.6400449872016907,
0.8599550127983093
],
[
0.8599550127983093,
0.8599550127983093,
0.8599550127983093
],
[
0.8900449872016907,
0.6099550127983093,
0.10995499789714813
],
[
0.6400449872016907,
0.8599550127983093,
0.6400449872016907
],
[
0.8599550127983093,
0.6400449872016907,
0.6400449872016907
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 12.03968620300293,
"b": 12.03968620300293,
"c": 12.03968620300293,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ca4Al
|
hard_negative
| false
| null | 0
| 0.453526
| 0.324382
| true
|
[
"metallic"
] | null |
mp-1214048
|
[
"Ca",
"Pd"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
46,
46,
46,
46,
46,
46,
46,
46
] | 40
| 2
|
[
[
0.3841190040111542,
0.8841189742088318,
0.3841190040111542
],
[
0.6158810257911682,
0.11588100343942642,
0.3841190040111542
],
[
0.11588100343942642,
0.8841189742088318,
0.11588100343942642
],
[
0.13411900401115417,
0.13411900401115417,
0.3658809959888458
],
[
0.3658809959888458,
0.3658809959888458,
0.3658809959888458
],
[
0.8841189742088318,
0.11588100343942642,
0.11588100343942642
],
[
0.13411900401115417,
0.3658809959888458,
0.13411900401115417
],
[
0.3658809959888458,
0.13411900401115417,
0.13411900401115417
],
[
0.3841190040111542,
0.3841190040111542,
0.8841189742088318
],
[
0.6158810257911682,
0.6158810257911682,
0.8841189742088318
],
[
0.11588100343942642,
0.3841190040111542,
0.6158810257911682
],
[
0.13411900401115417,
0.6341189742088318,
0.8658810257911682
],
[
0.3658809959888458,
0.8658810257911682,
0.8658810257911682
],
[
0.8841189742088318,
0.6158810257911682,
0.6158810257911682
],
[
0.13411900401115417,
0.8658810257911682,
0.6341189742088318
],
[
0.3658809959888458,
0.6341189742088318,
0.6341189742088318
],
[
0.8841189742088318,
0.8841189742088318,
0.8841189742088318
],
[
0.11588100343942642,
0.11588100343942642,
0.8841189742088318
],
[
0.6158810257911682,
0.8841189742088318,
0.6158810257911682
],
[
0.6341189742088318,
0.13411900401115417,
0.8658810257911682
],
[
0.8658810257911682,
0.3658809959888458,
0.8658810257911682
],
[
0.3841190040111542,
0.11588100343942642,
0.6158810257911682
],
[
0.6341189742088318,
0.3658809959888458,
0.6341189742088318
],
[
0.8658810257911682,
0.13411900401115417,
0.6341189742088318
],
[
0.8841189742088318,
0.3841190040111542,
0.3841190040111542
],
[
0.11588100343942642,
0.6158810257911682,
0.3841190040111542
],
[
0.6158810257911682,
0.3841190040111542,
0.11588100343942642
],
[
0.6341189742088318,
0.6341189742088318,
0.3658809959888458
],
[
0.8658810257911682,
0.8658810257911682,
0.3658809959888458
],
[
0.3841190040111542,
0.6158810257911682,
0.11588100343942642
],
[
0.6341189742088318,
0.8658810257911682,
0.13411900401115417
],
[
0.8658810257911682,
0.6341189742088318,
0.13411900401115417
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 11.673274040222168,
"b": 11.673274040222168,
"c": 11.673274040222168,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ca4Pd
|
hard_negative
| false
| null | 0
| 0.31595
| -0.018474
| true
|
[
"metallic"
] | null |
mp-1214053
|
[
"Ca",
"Ir"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
77,
77,
77,
77,
77,
77,
77,
77
] | 40
| 2
|
[
[
0.37953099608421326,
0.8795310258865356,
0.8795310258865356
],
[
0.12046899646520615,
0.12046899646520615,
0.37953099608421326
],
[
0.12046899646520615,
0.8795310258865356,
0.6204689741134644
],
[
0.12953099608421326,
0.12953099608421326,
0.8704689741134644
],
[
0.37046900391578674,
0.37046900391578674,
0.8704689741134644
],
[
0.37953099608421326,
0.12046899646520615,
0.12046899646520615
],
[
0.12953099608421326,
0.37046900391578674,
0.6295310258865356
],
[
0.37046900391578674,
0.12953099608421326,
0.6295310258865356
],
[
0.37953099608421326,
0.37953099608421326,
0.37953099608421326
],
[
0.12046899646520615,
0.6204689741134644,
0.8795310258865356
],
[
0.12046899646520615,
0.37953099608421326,
0.12046899646520615
],
[
0.12953099608421326,
0.6295310258865356,
0.37046900391578674
],
[
0.37046900391578674,
0.8704689741134644,
0.37046900391578674
],
[
0.37953099608421326,
0.6204689741134644,
0.6204689741134644
],
[
0.12953099608421326,
0.8704689741134644,
0.12953099608421326
],
[
0.37046900391578674,
0.6295310258865356,
0.12953099608421326
],
[
0.8795310258865356,
0.8795310258865356,
0.37953099608421326
],
[
0.6204689741134644,
0.12046899646520615,
0.8795310258865356
],
[
0.6204689741134644,
0.8795310258865356,
0.12046899646520615
],
[
0.6295310258865356,
0.12953099608421326,
0.37046900391578674
],
[
0.8704689741134644,
0.37046900391578674,
0.37046900391578674
],
[
0.8795310258865356,
0.12046899646520615,
0.6204689741134644
],
[
0.6295310258865356,
0.37046900391578674,
0.12953099608421326
],
[
0.8704689741134644,
0.12953099608421326,
0.12953099608421326
],
[
0.8795310258865356,
0.37953099608421326,
0.8795310258865356
],
[
0.6204689741134644,
0.6204689741134644,
0.37953099608421326
],
[
0.6204689741134644,
0.37953099608421326,
0.6204689741134644
],
[
0.6295310258865356,
0.6295310258865356,
0.8704689741134644
],
[
0.8704689741134644,
0.8704689741134644,
0.8704689741134644
],
[
0.8795310258865356,
0.6204689741134644,
0.12046899646520615
],
[
0.6295310258865356,
0.8704689741134644,
0.6295310258865356
],
[
0.8704689741134644,
0.6295310258865356,
0.6295310258865356
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 11.634561538696289,
"b": 11.634561538696289,
"c": 11.634561538696289,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ca4Ir
|
hard_negative
| false
| null | 0
| 0.385404
| 0.128385
| true
|
[
"metallic"
] | null |
mp-1214055
|
[
"Ca",
"Rh"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
45,
45,
45,
45,
45,
45,
45,
45
] | 40
| 2
|
[
[
0.3806079924106598,
0.8806080222129822,
0.3806079924106598
],
[
0.6193919777870178,
0.11939200013875961,
0.3806079924106598
],
[
0.11939200013875961,
0.8806080222129822,
0.11939200013875961
],
[
0.13060800731182098,
0.13060800731182098,
0.3693920075893402
],
[
0.3693920075893402,
0.3693920075893402,
0.3693920075893402
],
[
0.8806080222129822,
0.11939200013875961,
0.11939200013875961
],
[
0.13060800731182098,
0.3693920075893402,
0.13060800731182098
],
[
0.3693920075893402,
0.13060800731182098,
0.13060800731182098
],
[
0.3806079924106598,
0.3806079924106598,
0.8806080222129822
],
[
0.6193919777870178,
0.6193919777870178,
0.8806080222129822
],
[
0.11939200013875961,
0.3806079924106598,
0.6193919777870178
],
[
0.13060800731182098,
0.6306080222129822,
0.8693919777870178
],
[
0.3693920075893402,
0.8693919777870178,
0.8693919777870178
],
[
0.8806080222129822,
0.6193919777870178,
0.6193919777870178
],
[
0.13060800731182098,
0.8693919777870178,
0.6306080222129822
],
[
0.3693920075893402,
0.6306080222129822,
0.6306080222129822
],
[
0.8806080222129822,
0.8806080222129822,
0.8806080222129822
],
[
0.11939200013875961,
0.11939200013875961,
0.8806080222129822
],
[
0.6193919777870178,
0.8806080222129822,
0.6193919777870178
],
[
0.6306080222129822,
0.13060800731182098,
0.8693919777870178
],
[
0.8693919777870178,
0.3693920075893402,
0.8693919777870178
],
[
0.3806079924106598,
0.11939200013875961,
0.6193919777870178
],
[
0.6306080222129822,
0.3693920075893402,
0.6306080222129822
],
[
0.8693919777870178,
0.13060800731182098,
0.6306080222129822
],
[
0.8806080222129822,
0.3806079924106598,
0.3806079924106598
],
[
0.11939200013875961,
0.6193919777870178,
0.3806079924106598
],
[
0.6193919777870178,
0.3806079924106598,
0.11939200013875961
],
[
0.6306080222129822,
0.6306080222129822,
0.3693920075893402
],
[
0.8693919777870178,
0.8693919777870178,
0.3693920075893402
],
[
0.3806079924106598,
0.6193919777870178,
0.11939200013875961
],
[
0.6306080222129822,
0.8693919777870178,
0.13060800731182098
],
[
0.8693919777870178,
0.6306080222129822,
0.13060800731182098
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 11.51901626586914,
"b": 11.51901626586914,
"c": 11.51901626586914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ca4Rh
|
hard_negative
| false
| null | 0
| 0.308357
| 0.082906
| true
|
[
"metallic"
] | null |
mp-1214057
|
[
"Ca",
"Pt"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
78,
78,
78,
78,
78,
78,
78,
78
] | 40
| 2
|
[
[
0.3833630084991455,
0.8833630084991455,
0.8833630084991455
],
[
0.11663699895143509,
0.11663699895143509,
0.3833630084991455
],
[
0.11663699895143509,
0.8833630084991455,
0.6166369915008545
],
[
0.13336299359798431,
0.13336299359798431,
0.8666369915008545
],
[
0.3666369915008545,
0.3666369915008545,
0.8666369915008545
],
[
0.3833630084991455,
0.11663699895143509,
0.11663699895143509
],
[
0.13336299359798431,
0.3666369915008545,
0.6333630084991455
],
[
0.3666369915008545,
0.13336299359798431,
0.6333630084991455
],
[
0.3833630084991455,
0.3833630084991455,
0.3833630084991455
],
[
0.11663699895143509,
0.6166369915008545,
0.8833630084991455
],
[
0.11663699895143509,
0.3833630084991455,
0.11663699895143509
],
[
0.13336299359798431,
0.6333630084991455,
0.3666369915008545
],
[
0.3666369915008545,
0.8666369915008545,
0.3666369915008545
],
[
0.3833630084991455,
0.6166369915008545,
0.6166369915008545
],
[
0.13336299359798431,
0.8666369915008545,
0.13336299359798431
],
[
0.3666369915008545,
0.6333630084991455,
0.13336299359798431
],
[
0.8833630084991455,
0.8833630084991455,
0.3833630084991455
],
[
0.6166369915008545,
0.11663699895143509,
0.8833630084991455
],
[
0.6166369915008545,
0.8833630084991455,
0.11663699895143509
],
[
0.6333630084991455,
0.13336299359798431,
0.3666369915008545
],
[
0.8666369915008545,
0.3666369915008545,
0.3666369915008545
],
[
0.8833630084991455,
0.11663699895143509,
0.6166369915008545
],
[
0.6333630084991455,
0.3666369915008545,
0.13336299359798431
],
[
0.8666369915008545,
0.13336299359798431,
0.13336299359798431
],
[
0.8833630084991455,
0.3833630084991455,
0.8833630084991455
],
[
0.6166369915008545,
0.6166369915008545,
0.3833630084991455
],
[
0.6166369915008545,
0.3833630084991455,
0.6166369915008545
],
[
0.6333630084991455,
0.6333630084991455,
0.8666369915008545
],
[
0.8666369915008545,
0.8666369915008545,
0.8666369915008545
],
[
0.8833630084991455,
0.6166369915008545,
0.11663699895143509
],
[
0.6333630084991455,
0.8666369915008545,
0.6333630084991455
],
[
0.8666369915008545,
0.6333630084991455,
0.6333630084991455
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 11.660834312438965,
"b": 11.660834312438965,
"c": 11.660834312438965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ca4Pt
|
hard_negative
| false
| null | 0
| 0.340245
| -0.17525
| true
|
[
"metallic"
] | null |
mp-1214097
|
[
"Mg",
"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,
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12
] | 40
| 2
|
[
[
0.4087739884853363,
0.9087740182876587,
0.4087739884853363
],
[
0.5912259817123413,
0.0912259966135025,
0.4087739884853363
],
[
0.0912259966135025,
0.9087740182876587,
0.0912259966135025
],
[
0.1587740033864975,
0.1587740033864975,
0.3412260115146637
],
[
0.3412260115146637,
0.3412260115146637,
0.3412260115146637
],
[
0.9087740182876587,
0.0912259966135025,
0.0912259966135025
],
[
0.1587740033864975,
0.3412260115146637,
0.1587740033864975
],
[
0.3412260115146637,
0.1587740033864975,
0.1587740033864975
],
[
0.4087739884853363,
0.4087739884853363,
0.9087740182876587
],
[
0.5912259817123413,
0.5912259817123413,
0.9087740182876587
],
[
0.0912259966135025,
0.4087739884853363,
0.5912259817123413
],
[
0.1587740033864975,
0.6587740182876587,
0.8412259817123413
],
[
0.3412260115146637,
0.8412259817123413,
0.8412259817123413
],
[
0.9087740182876587,
0.5912259817123413,
0.5912259817123413
],
[
0.1587740033864975,
0.8412259817123413,
0.6587740182876587
],
[
0.3412260115146637,
0.6587740182876587,
0.6587740182876587
],
[
0.9087740182876587,
0.9087740182876587,
0.9087740182876587
],
[
0.0912259966135025,
0.0912259966135025,
0.9087740182876587
],
[
0.5912259817123413,
0.9087740182876587,
0.5912259817123413
],
[
0.6587740182876587,
0.1587740033864975,
0.8412259817123413
],
[
0.8412259817123413,
0.3412260115146637,
0.8412259817123413
],
[
0.4087739884853363,
0.0912259966135025,
0.5912259817123413
],
[
0.6587740182876587,
0.3412260115146637,
0.6587740182876587
],
[
0.8412259817123413,
0.1587740033864975,
0.6587740182876587
],
[
0.9087740182876587,
0.4087739884853363,
0.4087739884853363
],
[
0.0912259966135025,
0.5912259817123413,
0.4087739884853363
],
[
0.5912259817123413,
0.4087739884853363,
0.0912259966135025
],
[
0.6587740182876587,
0.6587740182876587,
0.3412260115146637
],
[
0.8412259817123413,
0.8412259817123413,
0.3412260115146637
],
[
0.4087739884853363,
0.5912259817123413,
0.0912259966135025
],
[
0.6587740182876587,
0.8412259817123413,
0.1587740033864975
],
[
0.8412259817123413,
0.6587740182876587,
0.1587740033864975
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.97772216796875,
"b": 10.97772216796875,
"c": 10.97772216796875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ce4Mg
|
hard_negative
| false
| null | 0
| 0.68789
| 0.673333
| true
|
[
"metallic"
] | null |
mp-1214129
|
[
"Ca",
"Ni"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
28,
28,
28,
28,
28,
28,
28,
28
] | 40
| 2
|
[
[
0.37958499789237976,
0.8795850276947021,
0.37958499789237976
],
[
0.6204149723052979,
0.12041500210762024,
0.37958499789237976
],
[
0.12041500210762024,
0.8795850276947021,
0.12041500210762024
],
[
0.12958499789237976,
0.12958499789237976,
0.37041500210762024
],
[
0.37041500210762024,
0.37041500210762024,
0.37041500210762024
],
[
0.8795850276947021,
0.12041500210762024,
0.12041500210762024
],
[
0.12958499789237976,
0.37041500210762024,
0.12958499789237976
],
[
0.37041500210762024,
0.12958499789237976,
0.12958499789237976
],
[
0.37958499789237976,
0.37958499789237976,
0.8795850276947021
],
[
0.6204149723052979,
0.6204149723052979,
0.8795850276947021
],
[
0.12041500210762024,
0.37958499789237976,
0.6204149723052979
],
[
0.12958499789237976,
0.6295850276947021,
0.8704149723052979
],
[
0.37041500210762024,
0.8704149723052979,
0.8704149723052979
],
[
0.8795850276947021,
0.6204149723052979,
0.6204149723052979
],
[
0.12958499789237976,
0.8704149723052979,
0.6295850276947021
],
[
0.37041500210762024,
0.6295850276947021,
0.6295850276947021
],
[
0.8795850276947021,
0.8795850276947021,
0.8795850276947021
],
[
0.12041500210762024,
0.12041500210762024,
0.8795850276947021
],
[
0.6204149723052979,
0.8795850276947021,
0.6204149723052979
],
[
0.6295850276947021,
0.12958499789237976,
0.8704149723052979
],
[
0.8704149723052979,
0.37041500210762024,
0.8704149723052979
],
[
0.37958499789237976,
0.12041500210762024,
0.6204149723052979
],
[
0.6295850276947021,
0.37041500210762024,
0.6295850276947021
],
[
0.8704149723052979,
0.12958499789237976,
0.6295850276947021
],
[
0.8795850276947021,
0.37958499789237976,
0.37958499789237976
],
[
0.12041500210762024,
0.6204149723052979,
0.37958499789237976
],
[
0.6204149723052979,
0.37958499789237976,
0.12041500210762024
],
[
0.6295850276947021,
0.6295850276947021,
0.37041500210762024
],
[
0.8704149723052979,
0.8704149723052979,
0.37041500210762024
],
[
0.37958499789237976,
0.6204149723052979,
0.12041500210762024
],
[
0.6295850276947021,
0.8704149723052979,
0.12958499789237976
],
[
0.8704149723052979,
0.6295850276947021,
0.12958499789237976
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 11.365983963012695,
"b": 11.365983963012695,
"c": 11.365983963012695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ca4Ni
|
hard_negative
| false
| null | 0
| 0.274082
| 0.217337
| true
|
[
"metallic"
] | null |
mp-1214182
|
[
"Au",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
79,
79,
79,
79,
79,
79,
79,
79
] | 40
| 2
|
[
[
0.3982059955596924,
0.8982059955596924,
0.3982059955596924
],
[
0.6017940044403076,
0.10179399698972702,
0.3982059955596924
],
[
0.10179399698972702,
0.8982059955596924,
0.10179399698972702
],
[
0.14820599555969238,
0.14820599555969238,
0.3517940044403076
],
[
0.3517940044403076,
0.3517940044403076,
0.3517940044403076
],
[
0.8982059955596924,
0.10179399698972702,
0.10179399698972702
],
[
0.14820599555969238,
0.3517940044403076,
0.14820599555969238
],
[
0.3517940044403076,
0.14820599555969238,
0.14820599555969238
],
[
0.3982059955596924,
0.3982059955596924,
0.8982059955596924
],
[
0.6017940044403076,
0.6017940044403076,
0.8982059955596924
],
[
0.10179399698972702,
0.3982059955596924,
0.6017940044403076
],
[
0.14820599555969238,
0.6482059955596924,
0.8517940044403076
],
[
0.3517940044403076,
0.8517940044403076,
0.8517940044403076
],
[
0.8982059955596924,
0.6017940044403076,
0.6017940044403076
],
[
0.14820599555969238,
0.8517940044403076,
0.6482059955596924
],
[
0.3517940044403076,
0.6482059955596924,
0.6482059955596924
],
[
0.8982059955596924,
0.8982059955596924,
0.8982059955596924
],
[
0.10179399698972702,
0.10179399698972702,
0.8982059955596924
],
[
0.6017940044403076,
0.8982059955596924,
0.6017940044403076
],
[
0.6482059955596924,
0.14820599555969238,
0.8517940044403076
],
[
0.8517940044403076,
0.3517940044403076,
0.8517940044403076
],
[
0.3982059955596924,
0.10179399698972702,
0.6017940044403076
],
[
0.6482059955596924,
0.3517940044403076,
0.6482059955596924
],
[
0.8517940044403076,
0.14820599555969238,
0.6482059955596924
],
[
0.8982059955596924,
0.3982059955596924,
0.3982059955596924
],
[
0.10179399698972702,
0.6017940044403076,
0.3982059955596924
],
[
0.6017940044403076,
0.3982059955596924,
0.10179399698972702
],
[
0.6482059955596924,
0.6482059955596924,
0.3517940044403076
],
[
0.8517940044403076,
0.8517940044403076,
0.3517940044403076
],
[
0.3982059955596924,
0.6017940044403076,
0.10179399698972702
],
[
0.6482059955596924,
0.8517940044403076,
0.14820599555969238
],
[
0.8517940044403076,
0.6482059955596924,
0.14820599555969238
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 11.088930130004883,
"b": 11.088930130004883,
"c": 11.088930130004883,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Bi4Au
|
hard_negative
| false
| null | 0
| 0.260181
| 0.260181
| true
|
[
"metallic"
] | null |
mp-1214184
|
[
"Be",
"Ag"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 40
| 2
|
[
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.38970398902893066,
0.8897039890289307,
0.8897039890289307
],
[
0.11029600352048874,
0.11029600352048874,
0.38970398902893066
],
[
0.11029600352048874,
0.8897039890289307,
0.6102960109710693
],
[
0.13970400393009186,
0.13970400393009186,
0.8602960109710693
],
[
0.36029601097106934,
0.36029601097106934,
0.8602960109710693
],
[
0.38970398902893066,
0.11029600352048874,
0.11029600352048874
],
[
0.13970400393009186,
0.36029601097106934,
0.6397039890289307
],
[
0.36029601097106934,
0.13970400393009186,
0.6397039890289307
],
[
0.38970398902893066,
0.38970398902893066,
0.38970398902893066
],
[
0.11029600352048874,
0.6102960109710693,
0.8897039890289307
],
[
0.11029600352048874,
0.38970398902893066,
0.11029600352048874
],
[
0.13970400393009186,
0.6397039890289307,
0.36029601097106934
],
[
0.36029601097106934,
0.8602960109710693,
0.36029601097106934
],
[
0.38970398902893066,
0.6102960109710693,
0.6102960109710693
],
[
0.13970400393009186,
0.8602960109710693,
0.13970400393009186
],
[
0.36029601097106934,
0.6397039890289307,
0.13970400393009186
],
[
0.8897039890289307,
0.8897039890289307,
0.38970398902893066
],
[
0.6102960109710693,
0.11029600352048874,
0.8897039890289307
],
[
0.6102960109710693,
0.8897039890289307,
0.11029600352048874
],
[
0.6397039890289307,
0.13970400393009186,
0.36029601097106934
],
[
0.8602960109710693,
0.36029601097106934,
0.36029601097106934
],
[
0.8897039890289307,
0.11029600352048874,
0.6102960109710693
],
[
0.6397039890289307,
0.36029601097106934,
0.13970400393009186
],
[
0.8602960109710693,
0.13970400393009186,
0.13970400393009186
],
[
0.8897039890289307,
0.38970398902893066,
0.8897039890289307
],
[
0.6102960109710693,
0.6102960109710693,
0.38970398902893066
],
[
0.6102960109710693,
0.38970398902893066,
0.6102960109710693
],
[
0.6397039890289307,
0.6397039890289307,
0.8602960109710693
],
[
0.8602960109710693,
0.8602960109710693,
0.8602960109710693
],
[
0.8897039890289307,
0.6102960109710693,
0.11029600352048874
],
[
0.6397039890289307,
0.8602960109710693,
0.6397039890289307
],
[
0.8602960109710693,
0.6397039890289307,
0.6397039890289307
]
] |
{
"a": 9.050532341003418,
"b": 9.050532341003418,
"c": 9.050532341003418,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
BeAg4
|
hard_negative
| false
| null | 0
| 0.50547
| 0.50547
| true
|
[
"metallic"
] | null |
mp-1214226
|
[
"Be",
"Nb"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 40
| 2
|
[
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.3904170095920563,
0.8904169797897339,
0.8904169797897339
],
[
0.10958299785852432,
0.10958299785852432,
0.3904170095920563
],
[
0.10958299785852432,
0.8904169797897339,
0.6095830202102661
],
[
0.14041699469089508,
0.14041699469089508,
0.8595830202102661
],
[
0.3595829904079437,
0.3595829904079437,
0.8595830202102661
],
[
0.3904170095920563,
0.10958299785852432,
0.10958299785852432
],
[
0.14041699469089508,
0.3595829904079437,
0.6404169797897339
],
[
0.3595829904079437,
0.14041699469089508,
0.6404169797897339
],
[
0.3904170095920563,
0.3904170095920563,
0.3904170095920563
],
[
0.10958299785852432,
0.6095830202102661,
0.8904169797897339
],
[
0.10958299785852432,
0.3904170095920563,
0.10958299785852432
],
[
0.14041699469089508,
0.6404169797897339,
0.3595829904079437
],
[
0.3595829904079437,
0.8595830202102661,
0.3595829904079437
],
[
0.3904170095920563,
0.6095830202102661,
0.6095830202102661
],
[
0.14041699469089508,
0.8595830202102661,
0.14041699469089508
],
[
0.3595829904079437,
0.6404169797897339,
0.14041699469089508
],
[
0.8904169797897339,
0.8904169797897339,
0.3904170095920563
],
[
0.6095830202102661,
0.10958299785852432,
0.8904169797897339
],
[
0.6095830202102661,
0.8904169797897339,
0.10958299785852432
],
[
0.6404169797897339,
0.14041699469089508,
0.3595829904079437
],
[
0.8595830202102661,
0.3595829904079437,
0.3595829904079437
],
[
0.8904169797897339,
0.10958299785852432,
0.6095830202102661
],
[
0.6404169797897339,
0.3595829904079437,
0.14041699469089508
],
[
0.8595830202102661,
0.14041699469089508,
0.14041699469089508
],
[
0.8904169797897339,
0.3904170095920563,
0.8904169797897339
],
[
0.6095830202102661,
0.6095830202102661,
0.3904170095920563
],
[
0.6095830202102661,
0.3904170095920563,
0.6095830202102661
],
[
0.6404169797897339,
0.6404169797897339,
0.8595830202102661
],
[
0.8595830202102661,
0.8595830202102661,
0.8595830202102661
],
[
0.8904169797897339,
0.6095830202102661,
0.10958299785852432
],
[
0.6404169797897339,
0.8595830202102661,
0.6404169797897339
],
[
0.8595830202102661,
0.6404169797897339,
0.6404169797897339
]
] |
{
"a": 9.063340187072754,
"b": 9.063340187072754,
"c": 9.063340187072754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
BeNb4
|
hard_negative
| false
| null | 0
| 1.099145
| 1.031707
| true
|
[
"metallic"
] | null |
mp-1214244
|
[
"Ni",
"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,
58,
58,
58,
58,
58,
58,
58,
58,
28,
28,
28,
28,
28,
28,
28,
28
] | 40
| 2
|
[
[
0.39206698536872864,
0.892067015171051,
0.39206698536872864
],
[
0.607932984828949,
0.10793299973011017,
0.39206698536872864
],
[
0.10793299973011017,
0.892067015171051,
0.10793299973011017
],
[
0.14206700026988983,
0.14206700026988983,
0.35793301463127136
],
[
0.35793301463127136,
0.35793301463127136,
0.35793301463127136
],
[
0.892067015171051,
0.10793299973011017,
0.10793299973011017
],
[
0.14206700026988983,
0.35793301463127136,
0.14206700026988983
],
[
0.35793301463127136,
0.14206700026988983,
0.14206700026988983
],
[
0.39206698536872864,
0.39206698536872864,
0.892067015171051
],
[
0.607932984828949,
0.607932984828949,
0.892067015171051
],
[
0.10793299973011017,
0.39206698536872864,
0.607932984828949
],
[
0.14206700026988983,
0.642067015171051,
0.857932984828949
],
[
0.35793301463127136,
0.857932984828949,
0.857932984828949
],
[
0.892067015171051,
0.607932984828949,
0.607932984828949
],
[
0.14206700026988983,
0.857932984828949,
0.642067015171051
],
[
0.35793301463127136,
0.642067015171051,
0.642067015171051
],
[
0.892067015171051,
0.892067015171051,
0.892067015171051
],
[
0.10793299973011017,
0.10793299973011017,
0.892067015171051
],
[
0.607932984828949,
0.892067015171051,
0.607932984828949
],
[
0.642067015171051,
0.14206700026988983,
0.857932984828949
],
[
0.857932984828949,
0.35793301463127136,
0.857932984828949
],
[
0.39206698536872864,
0.10793299973011017,
0.607932984828949
],
[
0.642067015171051,
0.35793301463127136,
0.642067015171051
],
[
0.857932984828949,
0.14206700026988983,
0.642067015171051
],
[
0.892067015171051,
0.39206698536872864,
0.39206698536872864
],
[
0.10793299973011017,
0.607932984828949,
0.39206698536872864
],
[
0.607932984828949,
0.39206698536872864,
0.10793299973011017
],
[
0.642067015171051,
0.642067015171051,
0.35793301463127136
],
[
0.857932984828949,
0.857932984828949,
0.35793301463127136
],
[
0.39206698536872864,
0.607932984828949,
0.10793299973011017
],
[
0.642067015171051,
0.857932984828949,
0.14206700026988983
],
[
0.857932984828949,
0.642067015171051,
0.14206700026988983
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.240010261535645,
"b": 10.240010261535645,
"c": 10.240010261535645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ce4Ni
|
hard_negative
| false
| null | 0
| 0.412725
| 0.28775
| true
|
[
"metallic"
] | null |
mp-1214403
|
[
"Ba",
"Pt"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
78,
78,
78,
78,
78,
78,
78,
78
] | 40
| 2
|
[
[
0.37641799449920654,
0.8764179944992065,
0.37641799449920654
],
[
0.6235820055007935,
0.12358199805021286,
0.37641799449920654
],
[
0.12358199805021286,
0.8764179944992065,
0.12358199805021286
],
[
0.12641799449920654,
0.12641799449920654,
0.37358200550079346
],
[
0.37358200550079346,
0.37358200550079346,
0.37358200550079346
],
[
0.8764179944992065,
0.12358199805021286,
0.12358199805021286
],
[
0.12641799449920654,
0.37358200550079346,
0.12641799449920654
],
[
0.37358200550079346,
0.12641799449920654,
0.12641799449920654
],
[
0.37641799449920654,
0.37641799449920654,
0.8764179944992065
],
[
0.6235820055007935,
0.6235820055007935,
0.8764179944992065
],
[
0.12358199805021286,
0.37641799449920654,
0.6235820055007935
],
[
0.12641799449920654,
0.6264179944992065,
0.8735820055007935
],
[
0.37358200550079346,
0.8735820055007935,
0.8735820055007935
],
[
0.8764179944992065,
0.6235820055007935,
0.6235820055007935
],
[
0.12641799449920654,
0.8735820055007935,
0.6264179944992065
],
[
0.37358200550079346,
0.6264179944992065,
0.6264179944992065
],
[
0.8764179944992065,
0.8764179944992065,
0.8764179944992065
],
[
0.12358199805021286,
0.12358199805021286,
0.8764179944992065
],
[
0.6235820055007935,
0.8764179944992065,
0.6235820055007935
],
[
0.6264179944992065,
0.12641799449920654,
0.8735820055007935
],
[
0.8735820055007935,
0.37358200550079346,
0.8735820055007935
],
[
0.37641799449920654,
0.12358199805021286,
0.6235820055007935
],
[
0.6264179944992065,
0.37358200550079346,
0.6264179944992065
],
[
0.8735820055007935,
0.12641799449920654,
0.6264179944992065
],
[
0.8764179944992065,
0.37641799449920654,
0.37641799449920654
],
[
0.12358199805021286,
0.6235820055007935,
0.37641799449920654
],
[
0.6235820055007935,
0.37641799449920654,
0.12358199805021286
],
[
0.6264179944992065,
0.6264179944992065,
0.37358200550079346
],
[
0.8735820055007935,
0.8735820055007935,
0.37358200550079346
],
[
0.37641799449920654,
0.6235820055007935,
0.12358199805021286
],
[
0.6264179944992065,
0.8735820055007935,
0.12641799449920654
],
[
0.8735820055007935,
0.6264179944992065,
0.12641799449920654
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 13.571508407592773,
"b": 13.571508407592773,
"c": 13.571508407592773,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ba4Pt
|
hard_negative
| false
| null | 0
| 0.111554
| -0.188031
| true
|
[
"metallic"
] | null |
mp-1214412
|
[
"Rh",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
45,
45,
45,
45,
45,
45,
45,
45
] | 40
| 2
|
[
[
0.3761259913444519,
0.8761259913444519,
0.8761259913444519
],
[
0.1238740012049675,
0.1238740012049675,
0.3761259913444519
],
[
0.1238740012049675,
0.8761259913444519,
0.6238740086555481
],
[
0.1261260062456131,
0.1261260062456131,
0.8738740086555481
],
[
0.3738740086555481,
0.3738740086555481,
0.8738740086555481
],
[
0.3761259913444519,
0.1238740012049675,
0.1238740012049675
],
[
0.1261260062456131,
0.3738740086555481,
0.6261259913444519
],
[
0.3738740086555481,
0.1261260062456131,
0.6261259913444519
],
[
0.3761259913444519,
0.3761259913444519,
0.3761259913444519
],
[
0.1238740012049675,
0.6238740086555481,
0.8761259913444519
],
[
0.1238740012049675,
0.3761259913444519,
0.1238740012049675
],
[
0.1261260062456131,
0.6261259913444519,
0.3738740086555481
],
[
0.3738740086555481,
0.8738740086555481,
0.3738740086555481
],
[
0.3761259913444519,
0.6238740086555481,
0.6238740086555481
],
[
0.1261260062456131,
0.8738740086555481,
0.1261260062456131
],
[
0.3738740086555481,
0.6261259913444519,
0.1261260062456131
],
[
0.8761259913444519,
0.8761259913444519,
0.3761259913444519
],
[
0.6238740086555481,
0.1238740012049675,
0.8761259913444519
],
[
0.6238740086555481,
0.8761259913444519,
0.1238740012049675
],
[
0.6261259913444519,
0.1261260062456131,
0.3738740086555481
],
[
0.8738740086555481,
0.3738740086555481,
0.3738740086555481
],
[
0.8761259913444519,
0.1238740012049675,
0.6238740086555481
],
[
0.6261259913444519,
0.3738740086555481,
0.1261260062456131
],
[
0.8738740086555481,
0.1261260062456131,
0.1261260062456131
],
[
0.8761259913444519,
0.3761259913444519,
0.8761259913444519
],
[
0.6238740086555481,
0.6238740086555481,
0.3761259913444519
],
[
0.6238740086555481,
0.3761259913444519,
0.6238740086555481
],
[
0.6261259913444519,
0.6261259913444519,
0.8738740086555481
],
[
0.8738740086555481,
0.8738740086555481,
0.8738740086555481
],
[
0.8761259913444519,
0.6238740086555481,
0.1238740012049675
],
[
0.6261259913444519,
0.8738740086555481,
0.6261259913444519
],
[
0.8738740086555481,
0.6261259913444519,
0.6261259913444519
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 13.168334007263184,
"b": 13.168334007263184,
"c": 13.168334007263184,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ba4Rh
|
hard_negative
| false
| null | 0
| 0.070868
| 0.043603
| true
|
[
"metallic"
] | null |
mp-1214438
|
[
"Pd",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
46,
46,
46,
46,
46,
46,
46,
46
] | 40
| 2
|
[
[
0.3785429894924164,
0.8785430192947388,
0.3785429894924164
],
[
0.6214569807052612,
0.12145700305700302,
0.3785429894924164
],
[
0.12145700305700302,
0.8785430192947388,
0.12145700305700302
],
[
0.12854300439357758,
0.12854300439357758,
0.3714570105075836
],
[
0.3714570105075836,
0.3714570105075836,
0.3714570105075836
],
[
0.8785430192947388,
0.12145700305700302,
0.12145700305700302
],
[
0.12854300439357758,
0.3714570105075836,
0.12854300439357758
],
[
0.3714570105075836,
0.12854300439357758,
0.12854300439357758
],
[
0.3785429894924164,
0.3785429894924164,
0.8785430192947388
],
[
0.6214569807052612,
0.6214569807052612,
0.8785430192947388
],
[
0.12145700305700302,
0.3785429894924164,
0.6214569807052612
],
[
0.12854300439357758,
0.6285430192947388,
0.8714569807052612
],
[
0.3714570105075836,
0.8714569807052612,
0.8714569807052612
],
[
0.8785430192947388,
0.6214569807052612,
0.6214569807052612
],
[
0.12854300439357758,
0.8714569807052612,
0.6285430192947388
],
[
0.3714570105075836,
0.6285430192947388,
0.6285430192947388
],
[
0.8785430192947388,
0.8785430192947388,
0.8785430192947388
],
[
0.12145700305700302,
0.12145700305700302,
0.8785430192947388
],
[
0.6214569807052612,
0.8785430192947388,
0.6214569807052612
],
[
0.6285430192947388,
0.12854300439357758,
0.8714569807052612
],
[
0.8714569807052612,
0.3714570105075836,
0.8714569807052612
],
[
0.3785429894924164,
0.12145700305700302,
0.6214569807052612
],
[
0.6285430192947388,
0.3714570105075836,
0.6285430192947388
],
[
0.8714569807052612,
0.12854300439357758,
0.6285430192947388
],
[
0.8785430192947388,
0.3785429894924164,
0.3785429894924164
],
[
0.12145700305700302,
0.6214569807052612,
0.3785429894924164
],
[
0.6214569807052612,
0.3785429894924164,
0.12145700305700302
],
[
0.6285430192947388,
0.6285430192947388,
0.3714570105075836
],
[
0.8714569807052612,
0.8714569807052612,
0.3714570105075836
],
[
0.3785429894924164,
0.6214569807052612,
0.12145700305700302
],
[
0.6285430192947388,
0.8714569807052612,
0.12854300439357758
],
[
0.8714569807052612,
0.6285430192947388,
0.12854300439357758
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 13.404693603515625,
"b": 13.404693603515625,
"c": 13.404693603515625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ba4Pd
|
hard_negative
| false
| null | 0.0605
| 0.155717
| -0.063963
| false
| null | null |
mp-1214528
|
[
"Al",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
13,
13,
13,
13,
13,
13,
13,
13
] | 40
| 2
|
[
[
0.38629499077796936,
0.8862950205802917,
0.38629499077796936
],
[
0.6137049794197083,
0.11370500177145004,
0.38629499077796936
],
[
0.11370500177145004,
0.8862950205802917,
0.11370500177145004
],
[
0.13629500567913055,
0.13629500567913055,
0.36370500922203064
],
[
0.36370500922203064,
0.36370500922203064,
0.36370500922203064
],
[
0.8862950205802917,
0.11370500177145004,
0.11370500177145004
],
[
0.13629500567913055,
0.36370500922203064,
0.13629500567913055
],
[
0.36370500922203064,
0.13629500567913055,
0.13629500567913055
],
[
0.38629499077796936,
0.38629499077796936,
0.8862950205802917
],
[
0.6137049794197083,
0.6137049794197083,
0.8862950205802917
],
[
0.11370500177145004,
0.38629499077796936,
0.6137049794197083
],
[
0.13629500567913055,
0.6362950205802917,
0.8637049794197083
],
[
0.36370500922203064,
0.8637049794197083,
0.8637049794197083
],
[
0.8862950205802917,
0.6137049794197083,
0.6137049794197083
],
[
0.13629500567913055,
0.8637049794197083,
0.6362950205802917
],
[
0.36370500922203064,
0.6362950205802917,
0.6362950205802917
],
[
0.8862950205802917,
0.8862950205802917,
0.8862950205802917
],
[
0.11370500177145004,
0.11370500177145004,
0.8862950205802917
],
[
0.6137049794197083,
0.8862950205802917,
0.6137049794197083
],
[
0.6362950205802917,
0.13629500567913055,
0.8637049794197083
],
[
0.8637049794197083,
0.36370500922203064,
0.8637049794197083
],
[
0.38629499077796936,
0.11370500177145004,
0.6137049794197083
],
[
0.6362950205802917,
0.36370500922203064,
0.6362950205802917
],
[
0.8637049794197083,
0.13629500567913055,
0.6362950205802917
],
[
0.8862950205802917,
0.38629499077796936,
0.38629499077796936
],
[
0.11370500177145004,
0.6137049794197083,
0.38629499077796936
],
[
0.6137049794197083,
0.38629499077796936,
0.11370500177145004
],
[
0.6362950205802917,
0.6362950205802917,
0.36370500922203064
],
[
0.8637049794197083,
0.8637049794197083,
0.36370500922203064
],
[
0.38629499077796936,
0.6137049794197083,
0.11370500177145004
],
[
0.6362950205802917,
0.8637049794197083,
0.13629500567913055
],
[
0.8637049794197083,
0.6362950205802917,
0.13629500567913055
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 13.530057907104492,
"b": 13.530057907104492,
"c": 13.530057907104492,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ba4Al
|
hard_negative
| false
| null | 0
| 0.383268
| 0.303418
| true
|
[
"metallic"
] | null |
mp-1214891
|
[
"H",
"Al"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 104
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.8068749904632568,
0.02451149933040142,
0.02451149933040142
],
[
0.19312499463558197,
0.9754884839057922,
0.02451149933040142
],
[
0.6931250095367432,
0.02451149933040142,
0.4754885137081146
],
[
0.02451149933040142,
0.8068749904632568,
0.02451149933040142
],
[
0.2745114862918854,
0.05687500163912773,
0.22548849880695343
],
[
0.44312500953674316,
0.22548849880695343,
0.22548849880695343
],
[
0.30687499046325684,
0.9754884839057922,
0.4754885137081146
],
[
0.5245115160942078,
0.19312499463558197,
0.4754885137081146
],
[
0.22548849880695343,
0.44312500953674316,
0.22548849880695343
],
[
0.05687500163912773,
0.2745114862918854,
0.22548849880695343
],
[
0.9754884839057922,
0.19312499463558197,
0.02451149933040142
],
[
0.2745114862918854,
0.44312500953674316,
0.2745114862918854
],
[
0.05687500163912773,
0.22548849880695343,
0.2745114862918854
],
[
0.4754885137081146,
0.8068749904632568,
0.4754885137081146
],
[
0.22548849880695343,
0.05687500163912773,
0.2745114862918854
],
[
0.44312500953674316,
0.2745114862918854,
0.2745114862918854
],
[
0.5245115160942078,
0.02451149933040142,
0.30687499046325684
],
[
0.02451149933040142,
0.9754884839057922,
0.19312499463558197
],
[
0.4754885137081146,
0.9754884839057922,
0.30687499046325684
],
[
0.9754884839057922,
0.02451149933040142,
0.19312499463558197
],
[
0.22548849880695343,
0.2745114862918854,
0.05687500163912773
],
[
0.22548849880695343,
0.22548849880695343,
0.44312500953674316
],
[
0.2745114862918854,
0.22548849880695343,
0.05687500163912773
],
[
0.2745114862918854,
0.2745114862918854,
0.44312500953674316
],
[
0.8068749904632568,
0.5245115160942078,
0.5245115160942078
],
[
0.19312499463558197,
0.4754885137081146,
0.5245115160942078
],
[
0.6931250095367432,
0.5245115160942078,
0.9754884839057922
],
[
0.02451149933040142,
0.30687499046325684,
0.5245115160942078
],
[
0.2745114862918854,
0.5568749904632568,
0.7254884839057922
],
[
0.44312500953674316,
0.7254884839057922,
0.7254884839057922
],
[
0.30687499046325684,
0.4754885137081146,
0.9754884839057922
],
[
0.5245115160942078,
0.6931250095367432,
0.9754884839057922
],
[
0.22548849880695343,
0.9431250095367432,
0.7254884839057922
],
[
0.05687500163912773,
0.7745115160942078,
0.7254884839057922
],
[
0.9754884839057922,
0.6931250095367432,
0.5245115160942078
],
[
0.2745114862918854,
0.9431250095367432,
0.7745115160942078
],
[
0.05687500163912773,
0.7254884839057922,
0.7745115160942078
],
[
0.4754885137081146,
0.30687499046325684,
0.9754884839057922
],
[
0.22548849880695343,
0.5568749904632568,
0.7745115160942078
],
[
0.44312500953674316,
0.7745115160942078,
0.7745115160942078
],
[
0.5245115160942078,
0.5245115160942078,
0.8068749904632568
],
[
0.02451149933040142,
0.4754885137081146,
0.6931250095367432
],
[
0.4754885137081146,
0.4754885137081146,
0.8068749904632568
],
[
0.9754884839057922,
0.5245115160942078,
0.6931250095367432
],
[
0.22548849880695343,
0.7745115160942078,
0.5568749904632568
],
[
0.22548849880695343,
0.7254884839057922,
0.9431250095367432
],
[
0.2745114862918854,
0.7254884839057922,
0.5568749904632568
],
[
0.2745114862918854,
0.7745115160942078,
0.9431250095367432
],
[
0.30687499046325684,
0.02451149933040142,
0.5245115160942078
],
[
0.6931250095367432,
0.9754884839057922,
0.5245115160942078
],
[
0.19312499463558197,
0.02451149933040142,
0.9754884839057922
],
[
0.5245115160942078,
0.8068749904632568,
0.5245115160942078
],
[
0.7745115160942078,
0.05687500163912773,
0.7254884839057922
],
[
0.9431250095367432,
0.22548849880695343,
0.7254884839057922
],
[
0.8068749904632568,
0.9754884839057922,
0.9754884839057922
],
[
0.02451149933040142,
0.19312499463558197,
0.9754884839057922
],
[
0.7254884839057922,
0.44312500953674316,
0.7254884839057922
],
[
0.5568749904632568,
0.2745114862918854,
0.7254884839057922
],
[
0.4754885137081146,
0.19312499463558197,
0.5245115160942078
],
[
0.7745115160942078,
0.44312500953674316,
0.7745115160942078
],
[
0.5568749904632568,
0.22548849880695343,
0.7745115160942078
],
[
0.9754884839057922,
0.8068749904632568,
0.9754884839057922
],
[
0.7254884839057922,
0.05687500163912773,
0.7745115160942078
],
[
0.9431250095367432,
0.2745114862918854,
0.7745115160942078
],
[
0.02451149933040142,
0.02451149933040142,
0.8068749904632568
],
[
0.5245115160942078,
0.9754884839057922,
0.6931250095367432
],
[
0.9754884839057922,
0.9754884839057922,
0.8068749904632568
],
[
0.4754885137081146,
0.02451149933040142,
0.6931250095367432
],
[
0.7254884839057922,
0.2745114862918854,
0.5568749904632568
],
[
0.7254884839057922,
0.22548849880695343,
0.9431250095367432
],
[
0.7745115160942078,
0.22548849880695343,
0.5568749904632568
],
[
0.7745115160942078,
0.2745114862918854,
0.9431250095367432
],
[
0.30687499046325684,
0.5245115160942078,
0.02451149933040142
],
[
0.6931250095367432,
0.4754885137081146,
0.02451149933040142
],
[
0.19312499463558197,
0.5245115160942078,
0.4754885137081146
],
[
0.5245115160942078,
0.30687499046325684,
0.02451149933040142
],
[
0.7745115160942078,
0.5568749904632568,
0.22548849880695343
],
[
0.9431250095367432,
0.7254884839057922,
0.22548849880695343
],
[
0.8068749904632568,
0.4754885137081146,
0.4754885137081146
],
[
0.02451149933040142,
0.6931250095367432,
0.4754885137081146
],
[
0.7254884839057922,
0.9431250095367432,
0.22548849880695343
],
[
0.5568749904632568,
0.7745115160942078,
0.22548849880695343
],
[
0.4754885137081146,
0.6931250095367432,
0.02451149933040142
],
[
0.7745115160942078,
0.9431250095367432,
0.2745114862918854
],
[
0.5568749904632568,
0.7254884839057922,
0.2745114862918854
],
[
0.9754884839057922,
0.30687499046325684,
0.4754885137081146
],
[
0.7254884839057922,
0.5568749904632568,
0.2745114862918854
],
[
0.9431250095367432,
0.7745115160942078,
0.2745114862918854
],
[
0.02451149933040142,
0.5245115160942078,
0.30687499046325684
],
[
0.5245115160942078,
0.4754885137081146,
0.19312499463558197
],
[
0.9754884839057922,
0.4754885137081146,
0.30687499046325684
],
[
0.4754885137081146,
0.5245115160942078,
0.19312499463558197
],
[
0.7254884839057922,
0.7745115160942078,
0.05687500163912773
],
[
0.7254884839057922,
0.7254884839057922,
0.44312500953674316
],
[
0.7745115160942078,
0.7254884839057922,
0.05687500163912773
],
[
0.7745115160942078,
0.7745115160942078,
0.44312500953674316
]
] |
{
"a": 10.80422592163086,
"b": 10.80422592163086,
"c": 10.80422592163086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
AlH12
|
hard_negative
| false
| null | 0
| 0.12337
| 0.100714
| true
|
[
"metallic"
] | null |
mp-1215144
|
[
"O",
"As"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 128
| 2
|
[
[
0.2274109423160553,
0.7274109721183777,
0.7274109721183777
],
[
0.2725890576839447,
0.7725890278816223,
0.7274109721183777
],
[
0.2725890576839447,
0.7274109721183777,
0.7725890278816223
],
[
0.4774109423160553,
0.9774109721183777,
0.5225890278816223
],
[
0.022589055821299553,
0.5225890278816223,
0.5225890278816223
],
[
0.2274109423160553,
0.7725890278816223,
0.7725890278816223
],
[
0.4774109423160553,
0.5225890278816223,
0.9774109721183777
],
[
0.022589055821299553,
0.9774109721183777,
0.9774109721183777
],
[
0.2274109423160553,
0.2274109423160553,
0.2274109423160553
],
[
0.2725890576839447,
0.2725890576839447,
0.2274109423160553
],
[
0.2725890576839447,
0.2274109423160553,
0.2725890576839447
],
[
0.4774109423160553,
0.4774109423160553,
0.022589055821299553
],
[
0.022589055821299553,
0.022589055821299553,
0.022589055821299553
],
[
0.2274109423160553,
0.2725890576839447,
0.2725890576839447
],
[
0.4774109423160553,
0.022589055821299553,
0.4774109423160553
],
[
0.022589055821299553,
0.4774109423160553,
0.4774109423160553
],
[
0.7274109721183777,
0.7274109721183777,
0.2274109423160553
],
[
0.7725890278816223,
0.7725890278816223,
0.2274109423160553
],
[
0.7725890278816223,
0.7274109721183777,
0.2725890576839447
],
[
0.9774109721183777,
0.9774109721183777,
0.022589055821299553
],
[
0.5225890278816223,
0.5225890278816223,
0.022589055821299553
],
[
0.7274109721183777,
0.7725890278816223,
0.2725890576839447
],
[
0.9774109721183777,
0.5225890278816223,
0.4774109423160553
],
[
0.5225890278816223,
0.9774109721183777,
0.4774109423160553
],
[
0.7274109721183777,
0.2274109423160553,
0.7274109721183777
],
[
0.7725890278816223,
0.2725890576839447,
0.7274109721183777
],
[
0.7725890278816223,
0.2274109423160553,
0.7725890278816223
],
[
0.9774109721183777,
0.4774109423160553,
0.5225890278816223
],
[
0.5225890278816223,
0.022589055821299553,
0.5225890278816223
],
[
0.7274109721183777,
0.2725890576839447,
0.7725890278816223
],
[
0.9774109721183777,
0.022589055821299553,
0.9774109721183777
],
[
0.5225890278816223,
0.4774109423160553,
0.9774109721183777
],
[
0.2976158559322357,
0.125014990568161,
0.125014990568161
],
[
0.20238414406776428,
0.8749850392341614,
0.6250149607658386
],
[
0.20238414406776428,
0.125014990568161,
0.374985009431839
],
[
0.125014990568161,
0.7976158857345581,
0.6250149607658386
],
[
0.375014990568161,
0.047615859657526016,
0.6249850392341614
],
[
0.4523841440677643,
0.12498500943183899,
0.6249850392341614
],
[
0.2976158559322357,
0.8749850392341614,
0.8749850392341614
],
[
0.125014990568161,
0.20238414406776428,
0.374985009431839
],
[
0.12498500943183899,
0.4523841440677643,
0.6249850392341614
],
[
0.047615859657526016,
0.375014990568161,
0.6249850392341614
],
[
0.374985009431839,
0.20238414406776428,
0.125014990568161
],
[
0.375014990568161,
0.4523841440677643,
0.8750149607658386
],
[
0.047615859657526016,
0.12498500943183899,
0.8750149607658386
],
[
0.374985009431839,
0.7976158857345581,
0.8749850392341614
],
[
0.12498500943183899,
0.047615859657526016,
0.8750149607658386
],
[
0.4523841440677643,
0.375014990568161,
0.8750149607658386
],
[
0.125014990568161,
0.125014990568161,
0.2976158559322357
],
[
0.125014990568161,
0.8749850392341614,
0.7023841142654419
],
[
0.374985009431839,
0.8749850392341614,
0.7976158857345581
],
[
0.374985009431839,
0.125014990568161,
0.20238414406776428
],
[
0.12498500943183899,
0.375014990568161,
0.5476158857345581
],
[
0.12498500943183899,
0.12498500943183899,
0.9523841142654419
],
[
0.375014990568161,
0.12498500943183899,
0.5476158857345581
],
[
0.375014990568161,
0.375014990568161,
0.9523841142654419
],
[
0.2976158559322357,
0.6250149607658386,
0.6250149607658386
],
[
0.20238414406776428,
0.374985009431839,
0.125014990568161
],
[
0.20238414406776428,
0.6250149607658386,
0.8749850392341614
],
[
0.125014990568161,
0.2976158559322357,
0.125014990568161
],
[
0.375014990568161,
0.5476158857345581,
0.12498500943183899
],
[
0.4523841440677643,
0.6249850392341614,
0.12498500943183899
],
[
0.2976158559322357,
0.374985009431839,
0.374985009431839
],
[
0.125014990568161,
0.7023841142654419,
0.8749850392341614
],
[
0.12498500943183899,
0.9523841142654419,
0.12498500943183899
],
[
0.047615859657526016,
0.8750149607658386,
0.12498500943183899
],
[
0.374985009431839,
0.7023841142654419,
0.6250149607658386
],
[
0.375014990568161,
0.9523841142654419,
0.375014990568161
],
[
0.047615859657526016,
0.6249850392341614,
0.375014990568161
],
[
0.374985009431839,
0.2976158559322357,
0.374985009431839
],
[
0.12498500943183899,
0.5476158857345581,
0.375014990568161
],
[
0.4523841440677643,
0.8750149607658386,
0.375014990568161
],
[
0.125014990568161,
0.6250149607658386,
0.7976158857345581
],
[
0.125014990568161,
0.374985009431839,
0.20238414406776428
],
[
0.374985009431839,
0.374985009431839,
0.2976158559322357
],
[
0.374985009431839,
0.6250149607658386,
0.7023841142654419
],
[
0.12498500943183899,
0.8750149607658386,
0.047615859657526016
],
[
0.12498500943183899,
0.6249850392341614,
0.4523841440677643
],
[
0.375014990568161,
0.6249850392341614,
0.047615859657526016
],
[
0.375014990568161,
0.8750149607658386,
0.4523841440677643
],
[
0.7976158857345581,
0.125014990568161,
0.6250149607658386
],
[
0.7023841142654419,
0.8749850392341614,
0.125014990568161
],
[
0.7023841142654419,
0.125014990568161,
0.8749850392341614
],
[
0.6250149607658386,
0.7976158857345581,
0.125014990568161
],
[
0.8750149607658386,
0.047615859657526016,
0.12498500943183899
],
[
0.9523841142654419,
0.12498500943183899,
0.12498500943183899
],
[
0.7976158857345581,
0.8749850392341614,
0.374985009431839
],
[
0.6250149607658386,
0.20238414406776428,
0.8749850392341614
],
[
0.6249850392341614,
0.4523841440677643,
0.12498500943183899
],
[
0.5476158857345581,
0.375014990568161,
0.12498500943183899
],
[
0.8749850392341614,
0.20238414406776428,
0.6250149607658386
],
[
0.8750149607658386,
0.4523841440677643,
0.375014990568161
],
[
0.5476158857345581,
0.12498500943183899,
0.375014990568161
],
[
0.8749850392341614,
0.7976158857345581,
0.374985009431839
],
[
0.6249850392341614,
0.047615859657526016,
0.375014990568161
],
[
0.9523841142654419,
0.375014990568161,
0.375014990568161
],
[
0.6250149607658386,
0.125014990568161,
0.7976158857345581
],
[
0.6250149607658386,
0.8749850392341614,
0.20238414406776428
],
[
0.8749850392341614,
0.8749850392341614,
0.2976158559322357
],
[
0.8749850392341614,
0.125014990568161,
0.7023841142654419
],
[
0.6249850392341614,
0.375014990568161,
0.047615859657526016
],
[
0.6249850392341614,
0.12498500943183899,
0.4523841440677643
],
[
0.8750149607658386,
0.12498500943183899,
0.047615859657526016
],
[
0.8750149607658386,
0.375014990568161,
0.4523841440677643
],
[
0.7976158857345581,
0.6250149607658386,
0.125014990568161
],
[
0.7023841142654419,
0.374985009431839,
0.6250149607658386
],
[
0.7023841142654419,
0.6250149607658386,
0.374985009431839
],
[
0.6250149607658386,
0.2976158559322357,
0.6250149607658386
],
[
0.8750149607658386,
0.5476158857345581,
0.6249850392341614
],
[
0.9523841142654419,
0.6249850392341614,
0.6249850392341614
],
[
0.7976158857345581,
0.374985009431839,
0.8749850392341614
],
[
0.6250149607658386,
0.7023841142654419,
0.374985009431839
],
[
0.6249850392341614,
0.9523841142654419,
0.6249850392341614
],
[
0.5476158857345581,
0.8750149607658386,
0.6249850392341614
],
[
0.8749850392341614,
0.7023841142654419,
0.125014990568161
],
[
0.8750149607658386,
0.9523841142654419,
0.8750149607658386
],
[
0.5476158857345581,
0.6249850392341614,
0.8750149607658386
],
[
0.8749850392341614,
0.2976158559322357,
0.8749850392341614
],
[
0.6249850392341614,
0.5476158857345581,
0.8750149607658386
],
[
0.9523841142654419,
0.8750149607658386,
0.8750149607658386
],
[
0.6250149607658386,
0.6250149607658386,
0.2976158559322357
],
[
0.6250149607658386,
0.374985009431839,
0.7023841142654419
],
[
0.8749850392341614,
0.374985009431839,
0.7976158857345581
],
[
0.8749850392341614,
0.6250149607658386,
0.20238414406776428
],
[
0.6249850392341614,
0.8750149607658386,
0.5476158857345581
],
[
0.6249850392341614,
0.6249850392341614,
0.9523841142654419
],
[
0.8750149607658386,
0.6249850392341614,
0.5476158857345581
],
[
0.8750149607658386,
0.8750149607658386,
0.9523841142654419
]
] |
{
"a": 38.406707763671875,
"b": 38.406707763671875,
"c": 38.406707763671875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
AsO3
|
general_inorganic
| false
| null | 0.1506
| 3.167924
| 1.805103
| false
|
[
"oxide"
] | null |
mp-1222271
|
[
"Li",
"Si"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
]
] |
{
"a": 6.22121000289917,
"b": 6.22121000289917,
"c": 6.22121000289917,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LiSi
|
hard_negative
| true
| 8
| 0
| 0.295931
| 0.121613
| true
|
[
"li",
"metallic"
] | null |
mp-1232178
|
[
"S",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.125,
0.125
]
] |
{
"a": 7.954291343688965,
"b": 7.954291343688965,
"c": 7.954291343688965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
EuS2
|
hard_negative
| false
| null | 0
| 0.97726
| -0.687935
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1232267
|
[
"S",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
61,
61,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.125,
0.125
]
] |
{
"a": 7.887503623962402,
"b": 7.887503623962402,
"c": 7.887503623962402,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PmS2
|
hard_negative
| false
| null | 0
| 1.558818
| -0.462604
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1232269
|
[
"S",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
]
] |
{
"a": 7.878454208374023,
"b": 7.878454208374023,
"c": 7.878454208374023,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SmS2
|
hard_negative
| false
| null | 0
| 1.58128
| -0.489786
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1234
|
[
"Al",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.875,
0.125
]
] |
{
"a": 7.7123308181762695,
"b": 7.7123308181762695,
"c": 7.7123308181762695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LuAl2
|
hard_negative
| false
| null | 0
| 0
| -0.55024
| true
|
[
"metallic"
] | null |
mp-12350
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
|
[
[
0.564582347869873,
0.935417652130127,
0.43541765213012695
],
[
0.18541766703128815,
0.18541766703128815,
0.18541766703128815
],
[
0.31458234786987305,
0.31458234786987305,
0.18541766703128815
],
[
0.31458234786987305,
0.18541766703128815,
0.31458234786987305
],
[
0.43541765213012695,
0.06458233296871185,
0.43541765213012695
],
[
0.06458233296871185,
0.06458233296871185,
0.06458233296871185
],
[
0.935417652130127,
0.935417652130127,
0.06458233296871185
],
[
0.18541766703128815,
0.31458234786987305,
0.31458234786987305
],
[
0.564582347869873,
0.43541765213012695,
0.935417652130127
],
[
0.18541766703128815,
0.685417652130127,
0.685417652130127
],
[
0.31458234786987305,
0.814582347869873,
0.685417652130127
],
[
0.31458234786987305,
0.685417652130127,
0.814582347869873
],
[
0.43541765213012695,
0.564582347869873,
0.935417652130127
],
[
0.06458233296871185,
0.564582347869873,
0.564582347869873
],
[
0.935417652130127,
0.43541765213012695,
0.564582347869873
],
[
0.18541766703128815,
0.814582347869873,
0.814582347869873
],
[
0.06458233296871185,
0.935417652130127,
0.935417652130127
],
[
0.685417652130127,
0.18541766703128815,
0.685417652130127
],
[
0.814582347869873,
0.31458234786987305,
0.685417652130127
],
[
0.814582347869873,
0.18541766703128815,
0.814582347869873
],
[
0.935417652130127,
0.06458233296871185,
0.935417652130127
],
[
0.564582347869873,
0.06458233296871185,
0.564582347869873
],
[
0.43541765213012695,
0.935417652130127,
0.564582347869873
],
[
0.685417652130127,
0.31458234786987305,
0.814582347869873
],
[
0.06458233296871185,
0.43541765213012695,
0.43541765213012695
],
[
0.685417652130127,
0.685417652130127,
0.18541766703128815
],
[
0.814582347869873,
0.814582347869873,
0.18541766703128815
],
[
0.814582347869873,
0.685417652130127,
0.31458234786987305
],
[
0.935417652130127,
0.564582347869873,
0.43541765213012695
],
[
0.564582347869873,
0.564582347869873,
0.06458233296871185
],
[
0.43541765213012695,
0.43541765213012695,
0.06458233296871185
],
[
0.685417652130127,
0.814582347869873,
0.31458234786987305
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.12706349790096283,
0.25,
0.25
],
[
0.377063512802124,
0,
0.5
],
[
0.25,
0.12706349790096283,
0.25
],
[
0.25,
0.25,
0.12706349790096283
],
[
0.372936487197876,
0.25,
0.25
],
[
0.5,
0.12293650209903717,
0.5
],
[
0.5,
0.877063512802124,
0.5
],
[
0.5,
0,
0.377063512802124
],
[
0,
0,
0.12293650209903717
],
[
0.622936487197876,
0,
0.5
],
[
0.25,
0.372936487197876,
0.25
],
[
0.25,
0.25,
0.372936487197876
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.12706349790096283,
0.75,
0.75
],
[
0.377063512802124,
0.5,
0
],
[
0.25,
0.627063512802124,
0.75
],
[
0.25,
0.75,
0.627063512802124
],
[
0.372936487197876,
0.75,
0.75
],
[
0.5,
0.622936487197876,
0
],
[
0.5,
0.377063512802124,
0
],
[
0.5,
0.5,
0.877063512802124
],
[
0,
0.5,
0.622936487197876
],
[
0.622936487197876,
0.5,
0
],
[
0.25,
0.872936487197876,
0.75
],
[
0.25,
0.75,
0.872936487197876
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.627063512802124,
0.25,
0.75
],
[
0.877063512802124,
0,
0
],
[
0.75,
0.12706349790096283,
0.75
],
[
0.75,
0.25,
0.627063512802124
],
[
0.872936487197876,
0.25,
0.75
],
[
0,
0.12293650209903717,
0
],
[
0,
0.877063512802124,
0
],
[
0,
0,
0.877063512802124
],
[
0.5,
0,
0.622936487197876
],
[
0.12293650209903717,
0,
0
],
[
0.75,
0.372936487197876,
0.75
],
[
0.75,
0.25,
0.872936487197876
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.627063512802124,
0.75,
0.25
],
[
0.877063512802124,
0.5,
0.5
],
[
0.75,
0.627063512802124,
0.25
],
[
0.75,
0.75,
0.12706349790096283
],
[
0.872936487197876,
0.75,
0.25
],
[
0,
0.622936487197876,
0.5
],
[
0,
0.377063512802124,
0.5
],
[
0,
0.5,
0.377063512802124
],
[
0.5,
0.5,
0.12293650209903717
],
[
0.12293650209903717,
0.5,
0.5
],
[
0.75,
0.872936487197876,
0.25
],
[
0.75,
0.75,
0.372936487197876
]
] |
{
"a": 15.292466163635254,
"b": 15.292466163635254,
"c": 15.292466163635254,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SiO2
|
general_inorganic
| false
| null | 6.2206
| 0.139663
| -3.133168
| false
|
[
"oxide",
"silicate"
] | null |
mp-1247741
|
[
"Na",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11
] | 96
| 2
|
[
[
0.09237682074308395,
0.9076231718063354,
0.5923768281936646
],
[
0.15762317180633545,
0.15762317180633545,
0.8423768281936646
],
[
0.40762317180633545,
0.9076231718063354,
0.9076231718063354
],
[
0.34237682819366455,
0.15762317180633545,
0.6576231718063354
],
[
0.09237682074308395,
0.09237682074308395,
0.40762317180633545
],
[
0.15762317180633545,
0.34237682819366455,
0.6576231718063354
],
[
0.40762317180633545,
0.09237682074308395,
0.09237682074308395
],
[
0.34237682819366455,
0.34237682819366455,
0.8423768281936646
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.09237682074308395,
0.40762317180633545,
0.09237682074308395
],
[
0.15762317180633545,
0.6576231718063354,
0.34237682819366455
],
[
0.40762317180633545,
0.40762317180633545,
0.40762317180633545
],
[
0.34237682819366455,
0.6576231718063354,
0.15762317180633545
],
[
0.09237682074308395,
0.5923768281936646,
0.9076231718063354
],
[
0.15762317180633545,
0.8423768281936646,
0.15762317180633545
],
[
0.40762317180633545,
0.5923768281936646,
0.5923768281936646
],
[
0.34237682819366455,
0.8423768281936646,
0.34237682819366455
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.5923768281936646,
0.9076231718063354,
0.09237682074308395
],
[
0.6576231718063354,
0.15762317180633545,
0.34237682819366455
],
[
0.9076231718063354,
0.9076231718063354,
0.40762317180633545
],
[
0.8423768281936646,
0.15762317180633545,
0.15762317180633545
],
[
0.5923768281936646,
0.09237682074308395,
0.9076231718063354
],
[
0.6576231718063354,
0.34237682819366455,
0.15762317180633545
],
[
0.9076231718063354,
0.09237682074308395,
0.5923768281936646
],
[
0.8423768281936646,
0.34237682819366455,
0.34237682819366455
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.5923768281936646,
0.40762317180633545,
0.5923768281936646
],
[
0.6576231718063354,
0.6576231718063354,
0.8423768281936646
],
[
0.9076231718063354,
0.40762317180633545,
0.9076231718063354
],
[
0.8423768281936646,
0.6576231718063354,
0.6576231718063354
],
[
0.5923768281936646,
0.5923768281936646,
0.40762317180633545
],
[
0.6576231718063354,
0.8423768281936646,
0.6576231718063354
],
[
0.9076231718063354,
0.5923768281936646,
0.09237682074308395
],
[
0.8423768281936646,
0.8423768281936646,
0.8423768281936646
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
],
[
0,
0,
0.2117130607366562
],
[
0.03828694671392441,
0.75,
0.75
],
[
0,
0,
0.7882869243621826
],
[
0.461713045835495,
0.75,
0.75
],
[
0,
0.7117130756378174,
0.5
],
[
0.25,
0.75,
0.5382869243621826
],
[
0,
0.288286954164505,
0.5
],
[
0.25,
0.75,
0.9617130756378174
],
[
0.2117130607366562,
0,
0
],
[
0.25,
0.5382869243621826,
0.75
],
[
0.288286954164505,
0,
0.5
],
[
0.25,
0.9617130756378174,
0.75
],
[
0,
0.5,
0.7117130756378174
],
[
0.03828694671392441,
0.25,
0.25
],
[
0,
0.5,
0.288286954164505
],
[
0.461713045835495,
0.25,
0.25
],
[
0,
0.2117130607366562,
0
],
[
0.25,
0.25,
0.03828694671392441
],
[
0,
0.7882869243621826,
0
],
[
0.25,
0.25,
0.461713045835495
],
[
0.2117130607366562,
0.5,
0.5
],
[
0.25,
0.03828694671392441,
0.25
],
[
0.288286954164505,
0.5,
0
],
[
0.25,
0.461713045835495,
0.25
],
[
0.5,
0,
0.7117130756378174
],
[
0.5382869243621826,
0.75,
0.25
],
[
0.5,
0,
0.288286954164505
],
[
0.9617130756378174,
0.75,
0.25
],
[
0.5,
0.7117130756378174,
0
],
[
0.75,
0.75,
0.03828694671392441
],
[
0.5,
0.288286954164505,
0
],
[
0.75,
0.75,
0.461713045835495
],
[
0.7117130756378174,
0,
0.5
],
[
0.75,
0.5382869243621826,
0.25
],
[
0.7882869243621826,
0,
0
],
[
0.75,
0.9617130756378174,
0.25
],
[
0.5,
0.5,
0.2117130607366562
],
[
0.5382869243621826,
0.25,
0.75
],
[
0.5,
0.5,
0.7882869243621826
],
[
0.9617130756378174,
0.25,
0.75
],
[
0.5,
0.2117130607366562,
0.5
],
[
0.75,
0.25,
0.5382869243621826
],
[
0.5,
0.7882869243621826,
0.5
],
[
0.75,
0.25,
0.9617130756378174
],
[
0.7117130756378174,
0.5,
0
],
[
0.75,
0.03828694671392441,
0.75
],
[
0.7882869243621826,
0.5,
0.5
],
[
0.75,
0.461713045835495,
0.75
]
] |
{
"a": 17.83673858642578,
"b": 17.83673858642578,
"c": 17.83673858642578,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
BaNa
|
hard_negative
| false
| null | 0
| 0.185963
| 0.174563
| true
|
[
"metallic"
] | null |
mp-1294
|
[
"Co",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
]
] |
{
"a": 7.1731696128845215,
"b": 7.1731696128845215,
"c": 7.1731696128845215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
YCo2
|
hard_negative
| false
| null | 0
| 0
| -0.145965
| true
|
[
"metallic"
] | null |
mp-1307
|
[
"Li",
"Ga"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
31,
31,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 6.1618266105651855,
"b": 6.1618266105651855,
"c": 6.1618266105651855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LiGa
|
hard_negative
| true
| 8
| 0
| 0
| -0.379873
| true
|
[
"li",
"metallic"
] | null |
mp-1310
|
[
"Rh",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.625,
0.625
]
] |
{
"a": 7.503421783447266,
"b": 7.503421783447266,
"c": 7.503421783447266,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TbRh2
|
hard_negative
| false
| null | 0
| 0
| -0.735709
| true
|
[
"metallic"
] | null |
mp-1328
|
[
"Sr",
"Rh"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.5
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
]
] |
{
"a": 7.703990459442139,
"b": 7.703990459442139,
"c": 7.703990459442139,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SrRh2
|
hard_negative
| false
| null | 0
| 0
| -0.255014
| true
|
[
"metallic"
] | null |
mp-1343
|
[
"Ni",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
]
] |
{
"a": 7.250009059906006,
"b": 7.250009059906006,
"c": 7.250009059906006,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NdNi2
|
hard_negative
| false
| null | 0
| 0.002746
| -0.310362
| true
|
[
"metallic"
] | null |
mp-1349
|
[
"Sr",
"Pt"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.125,
0.125
]
] |
{
"a": 7.830548286437988,
"b": 7.830548286437988,
"c": 7.830548286437988,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SrPt2
|
hard_negative
| false
| null | 0
| 0
| -0.934932
| true
|
[
"metallic"
] | null |
mp-1358
|
[
"Dy",
"Ir"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.125,
0.625
]
] |
{
"a": 7.535505771636963,
"b": 7.535505771636963,
"c": 7.535505771636963,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
DyIr2
|
hard_negative
| false
| null | 0
| 0
| -0.82446
| true
|
[
"metallic"
] | null |
mp-1383
|
[
"Co",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.625,
0.625,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.125,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.625,
0.125
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
]
] |
{
"a": 6.881906509399414,
"b": 6.881906509399414,
"c": 6.881906509399414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
UCo2
|
hard_negative
| false
| null | 0
| 0
| -0.109017
| true
|
[
"metallic"
] | null |
mp-1386044
|
[
"S",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48
| 2
|
[
[
0.875,
0.375,
0.125
],
[
0.875,
0.625,
0.875
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.625,
0.125
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.125,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.625,
0.375
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.625,
0.625
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.125,
0.875
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.125,
0.125
],
[
0.8685148358345032,
0.3685148060321808,
0.3685148060321808
],
[
0.8814851641654968,
0.6185148358345032,
0.11851482093334198
],
[
0.11851482093334198,
0.6185148358345032,
0.8814851641654968
],
[
0.11851482093334198,
0.3814851939678192,
0.11851482093334198
],
[
0.8814851641654968,
0.3814851939678192,
0.8814851641654968
],
[
0.8685148358345032,
0.13148517906665802,
0.13148517906665802
],
[
0.6314851641654968,
0.3685148060321808,
0.13148517906665802
],
[
0.6314851641654968,
0.13148517906665802,
0.3685148060321808
],
[
0.8685148358345032,
0.8685148358345032,
0.8685148358345032
],
[
0.8814851641654968,
0.11851482093334198,
0.6185148358345032
],
[
0.11851482093334198,
0.11851482093334198,
0.3814851939678192
],
[
0.11851482093334198,
0.8814851641654968,
0.6185148358345032
],
[
0.8814851641654968,
0.8814851641654968,
0.3814851939678192
],
[
0.8685148358345032,
0.6314851641654968,
0.6314851641654968
],
[
0.6314851641654968,
0.8685148358345032,
0.6314851641654968
],
[
0.6314851641654968,
0.6314851641654968,
0.8685148358345032
],
[
0.3685148060321808,
0.3685148060321808,
0.8685148358345032
],
[
0.3814851939678192,
0.6185148358345032,
0.6185148358345032
],
[
0.6185148358345032,
0.6185148358345032,
0.3814851939678192
],
[
0.6185148358345032,
0.3814851939678192,
0.6185148358345032
],
[
0.3814851939678192,
0.3814851939678192,
0.3814851939678192
],
[
0.3685148060321808,
0.13148517906665802,
0.6314851641654968
],
[
0.13148517906665802,
0.3685148060321808,
0.6314851641654968
],
[
0.13148517906665802,
0.13148517906665802,
0.8685148358345032
],
[
0.3685148060321808,
0.8685148358345032,
0.3685148060321808
],
[
0.3814851939678192,
0.11851482093334198,
0.11851482093334198
],
[
0.6185148358345032,
0.11851482093334198,
0.8814851641654968
],
[
0.6185148358345032,
0.8814851641654968,
0.11851482093334198
],
[
0.3814851939678192,
0.8814851641654968,
0.8814851641654968
],
[
0.3685148060321808,
0.6314851641654968,
0.13148517906665802
],
[
0.13148517906665802,
0.8685148358345032,
0.13148517906665802
],
[
0.13148517906665802,
0.6314851641654968,
0.3685148060321808
]
] |
{
"a": 9.626543998718262,
"b": 9.626543998718262,
"c": 9.626543998718262,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
MnS2
|
hard_negative
| false
| null | 0
| 0.00157
| -0.797934
| true
|
[
"sulfide",
"metallic"
] | null |
mp-13866
|
[
"O",
"Sb"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
|
[
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.5,
0.7707759737968445,
0.5
],
[
0.25,
0.02077599987387657,
0.25
],
[
0.5,
0,
0.27077600359916687
],
[
0.27077600359916687,
0,
0.5
],
[
0.5,
0.22922399640083313,
0.5
],
[
0.02077599987387657,
0.25,
0.25
],
[
0.47922399640083313,
0.25,
0.25
],
[
0.25,
0.47922399640083313,
0.25
],
[
0.25,
0.25,
0.02077599987387657
],
[
0.25,
0.25,
0.47922399640083313
],
[
0,
0,
0.22922399640083313
],
[
0.7292240262031555,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0.27077600359916687,
0
],
[
0.25,
0.5207759737968445,
0.75
],
[
0.5,
0.5,
0.7707759737968445
],
[
0.27077600359916687,
0.5,
0
],
[
0.5,
0.7292240262031555,
0
],
[
0.02077599987387657,
0.75,
0.75
],
[
0.47922399640083313,
0.75,
0.75
],
[
0.25,
0.9792240262031555,
0.75
],
[
0.25,
0.75,
0.5207759737968445
],
[
0.25,
0.75,
0.9792240262031555
],
[
0,
0.5,
0.7292240262031555
],
[
0.7292240262031555,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.7707759737968445,
0
],
[
0.75,
0.02077599987387657,
0.75
],
[
0,
0,
0.7707759737968445
],
[
0.7707759737968445,
0,
0
],
[
0,
0.22922399640083313,
0
],
[
0.5207759737968445,
0.25,
0.75
],
[
0.9792240262031555,
0.25,
0.75
],
[
0.75,
0.47922399640083313,
0.75
],
[
0.75,
0.25,
0.5207759737968445
],
[
0.75,
0.25,
0.9792240262031555
],
[
0.5,
0,
0.7292240262031555
],
[
0.22922399640083313,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0,
0.27077600359916687,
0.5
],
[
0.75,
0.5207759737968445,
0.25
],
[
0,
0.5,
0.27077600359916687
],
[
0.7707759737968445,
0.5,
0.5
],
[
0,
0.7292240262031555,
0.5
],
[
0.5207759737968445,
0.75,
0.25
],
[
0.9792240262031555,
0.75,
0.25
],
[
0.75,
0.9792240262031555,
0.25
],
[
0.75,
0.75,
0.02077599987387657
],
[
0.75,
0.75,
0.47922399640083313
],
[
0.5,
0.5,
0.22922399640083313
],
[
0.22922399640083313,
0.5,
0.5
]
] |
{
"a": 10.586039543151855,
"b": 10.586039543151855,
"c": 10.586039543151855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SbO2
|
general_inorganic
| false
| null | 0.434
| 0.341321
| -1.497686
| false
|
[
"oxide"
] | null |
mp-1388
|
[
"Rh",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
]
] |
{
"a": 7.487215042114258,
"b": 7.487215042114258,
"c": 7.487215042114258,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
DyRh2
|
hard_negative
| false
| null | 0
| 0
| -0.741255
| true
|
[
"metallic"
] | null |
mp-1388164
|
[
"O",
"Sb"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
0.125,
0.625,
0.125
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.375,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.125,
0.125
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.375,
0.375
],
[
0.8536220192909241,
0.14637799561023712,
0.14637799561023712
],
[
0.3536219894886017,
0.8536220192909241,
0.3536219894886017
],
[
0.3963780105113983,
0.10362199693918228,
0.10362199693918228
],
[
0.10362199693918228,
0.10362199693918228,
0.3963780105113983
],
[
0.3963780105113983,
0.3963780105113983,
0.3963780105113983
],
[
0.10362199693918228,
0.3963780105113983,
0.10362199693918228
],
[
0.14637799561023712,
0.8536220192909241,
0.14637799561023712
],
[
0.6463779807090759,
0.14637799561023712,
0.3536219894886017
],
[
0.8536220192909241,
0.6463779807090759,
0.6463779807090759
],
[
0.3536219894886017,
0.3536219894886017,
0.8536220192909241
],
[
0.3963780105113983,
0.6036220192909241,
0.6036220192909241
],
[
0.10362199693918228,
0.6036220192909241,
0.8963779807090759
],
[
0.3963780105113983,
0.8963779807090759,
0.8963779807090759
],
[
0.10362199693918228,
0.8963779807090759,
0.6036220192909241
],
[
0.14637799561023712,
0.3536219894886017,
0.6463779807090759
],
[
0.6463779807090759,
0.6463779807090759,
0.8536220192909241
],
[
0.3536219894886017,
0.14637799561023712,
0.6463779807090759
],
[
0.8536220192909241,
0.8536220192909241,
0.8536220192909241
],
[
0.8963779807090759,
0.10362199693918228,
0.6036220192909241
],
[
0.6036220192909241,
0.10362199693918228,
0.8963779807090759
],
[
0.8963779807090759,
0.3963780105113983,
0.8963779807090759
],
[
0.6036220192909241,
0.3963780105113983,
0.6036220192909241
],
[
0.6463779807090759,
0.8536220192909241,
0.6463779807090759
],
[
0.14637799561023712,
0.14637799561023712,
0.8536220192909241
],
[
0.3536219894886017,
0.6463779807090759,
0.14637799561023712
],
[
0.8536220192909241,
0.3536219894886017,
0.3536219894886017
],
[
0.8963779807090759,
0.6036220192909241,
0.10362199693918228
],
[
0.6036220192909241,
0.6036220192909241,
0.3963780105113983
],
[
0.8963779807090759,
0.8963779807090759,
0.3963780105113983
],
[
0.6036220192909241,
0.8963779807090759,
0.10362199693918228
],
[
0.6463779807090759,
0.3536219894886017,
0.14637799561023712
],
[
0.14637799561023712,
0.6463779807090759,
0.3536219894886017
]
] |
{
"a": 9.496312141418457,
"b": 9.496312141418457,
"c": 9.496312141418457,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SbO2
|
hard_negative
| false
| null | 0
| 0.409932
| -1.429075
| true
|
[
"oxide",
"metallic"
] | null |
mp-1390196
|
[
"Co",
"Se"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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
] | 48
| 2
|
[
[
0.125,
0.125,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.13246184587478638,
0.3675381541252136,
0.13246184587478638
],
[
0.6175381541252136,
0.11753815412521362,
0.3824618458747864
],
[
0.8824618458747864,
0.11753815412521362,
0.11753815412521362
],
[
0.3824618458747864,
0.8824618458747864,
0.3824618458747864
],
[
0.3675381541252136,
0.13246184587478638,
0.13246184587478638
],
[
0.3675381541252136,
0.3675381541252136,
0.3675381541252136
],
[
0.13246184587478638,
0.13246184587478638,
0.3675381541252136
],
[
0.11753815412521362,
0.8824618458747864,
0.11753815412521362
],
[
0.13246184587478638,
0.8675381541252136,
0.6324618458747864
],
[
0.6175381541252136,
0.6175381541252136,
0.8824618458747864
],
[
0.8824618458747864,
0.6175381541252136,
0.6175381541252136
],
[
0.3824618458747864,
0.3824618458747864,
0.8824618458747864
],
[
0.3675381541252136,
0.6324618458747864,
0.6324618458747864
],
[
0.3675381541252136,
0.8675381541252136,
0.8675381541252136
],
[
0.13246184587478638,
0.6324618458747864,
0.8675381541252136
],
[
0.11753815412521362,
0.3824618458747864,
0.6175381541252136
],
[
0.6324618458747864,
0.3675381541252136,
0.6324618458747864
],
[
0.11753815412521362,
0.11753815412521362,
0.8824618458747864
],
[
0.3824618458747864,
0.11753815412521362,
0.6175381541252136
],
[
0.8824618458747864,
0.8824618458747864,
0.8824618458747864
],
[
0.8675381541252136,
0.13246184587478638,
0.6324618458747864
],
[
0.8675381541252136,
0.3675381541252136,
0.8675381541252136
],
[
0.6324618458747864,
0.13246184587478638,
0.8675381541252136
],
[
0.6175381541252136,
0.8824618458747864,
0.6175381541252136
],
[
0.6324618458747864,
0.8675381541252136,
0.13246184587478638
],
[
0.11753815412521362,
0.6175381541252136,
0.3824618458747864
],
[
0.3824618458747864,
0.6175381541252136,
0.11753815412521362
],
[
0.8824618458747864,
0.3824618458747864,
0.3824618458747864
],
[
0.8675381541252136,
0.6324618458747864,
0.13246184587478638
],
[
0.8675381541252136,
0.8675381541252136,
0.3675381541252136
],
[
0.6324618458747864,
0.6324618458747864,
0.3675381541252136
],
[
0.6175381541252136,
0.3824618458747864,
0.11753815412521362
]
] |
{
"a": 9.70810604095459,
"b": 9.70810604095459,
"c": 9.70810604095459,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CoSe2
|
hard_negative
| false
| null | 0
| 0.07343
| -0.272248
| true
|
[
"metallic"
] | null |
mp-1390701
|
[
"S",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48
| 2
|
[
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.3650209903717041,
0.8650209903717041,
0.3650209903717041
],
[
0.3849790096282959,
0.1150209978222847,
0.1150209978222847
],
[
0.1150209978222847,
0.1150209978222847,
0.3849790096282959
],
[
0.1150209978222847,
0.3849790096282959,
0.1150209978222847
],
[
0.3849790096282959,
0.3849790096282959,
0.3849790096282959
],
[
0.8650209903717041,
0.1349789947271347,
0.1349789947271347
],
[
0.1349789947271347,
0.8650209903717041,
0.1349789947271347
],
[
0.6349790096282959,
0.1349789947271347,
0.3650209903717041
],
[
0.3650209903717041,
0.3650209903717041,
0.8650209903717041
],
[
0.3849790096282959,
0.6150209903717041,
0.6150209903717041
],
[
0.1150209978222847,
0.6150209903717041,
0.8849790096282959
],
[
0.1150209978222847,
0.8849790096282959,
0.6150209903717041
],
[
0.3849790096282959,
0.8849790096282959,
0.8849790096282959
],
[
0.8650209903717041,
0.6349790096282959,
0.6349790096282959
],
[
0.1349789947271347,
0.3650209903717041,
0.6349790096282959
],
[
0.6349790096282959,
0.6349790096282959,
0.8650209903717041
],
[
0.8650209903717041,
0.8650209903717041,
0.8650209903717041
],
[
0.8849790096282959,
0.1150209978222847,
0.6150209903717041
],
[
0.6150209903717041,
0.1150209978222847,
0.8849790096282959
],
[
0.6150209903717041,
0.3849790096282959,
0.6150209903717041
],
[
0.8849790096282959,
0.3849790096282959,
0.8849790096282959
],
[
0.3650209903717041,
0.1349789947271347,
0.6349790096282959
],
[
0.6349790096282959,
0.8650209903717041,
0.6349790096282959
],
[
0.1349789947271347,
0.1349789947271347,
0.8650209903717041
],
[
0.8650209903717041,
0.3650209903717041,
0.3650209903717041
],
[
0.8849790096282959,
0.6150209903717041,
0.1150209978222847
],
[
0.6150209903717041,
0.6150209903717041,
0.3849790096282959
],
[
0.6150209903717041,
0.8849790096282959,
0.1150209978222847
],
[
0.8849790096282959,
0.8849790096282959,
0.3849790096282959
],
[
0.3650209903717041,
0.6349790096282959,
0.1349789947271347
],
[
0.6349790096282959,
0.3650209903717041,
0.1349789947271347
],
[
0.1349789947271347,
0.6349790096282959,
0.3650209903717041
]
] |
{
"a": 9.309891700744629,
"b": 9.309891700744629,
"c": 9.309891700744629,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CoS2
|
hard_negative
| false
| null | 0
| 0.0985
| -0.356313
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1399418
|
[
"Cr",
"Se"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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
] | 48
| 2
|
[
[
0.875,
0.375,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.8768810629844666,
0.37688103318214417,
0.37688103318214417
],
[
0.37311896681785583,
0.12688103318214417,
0.12688103318214417
],
[
0.12688103318214417,
0.37311896681785583,
0.12688103318214417
],
[
0.12688103318214417,
0.12688103318214417,
0.37311896681785583
],
[
0.12311896681785583,
0.37688103318214417,
0.6231189370155334
],
[
0.12311896681785583,
0.6231189370155334,
0.37688103318214417
],
[
0.8768810629844666,
0.6231189370155334,
0.6231189370155334
],
[
0.37311896681785583,
0.37311896681785583,
0.37311896681785583
],
[
0.8768810629844666,
0.8768810629844666,
0.8768810629844666
],
[
0.37311896681785583,
0.6268810629844666,
0.6268810629844666
],
[
0.12688103318214417,
0.8731189370155334,
0.6268810629844666
],
[
0.12688103318214417,
0.6268810629844666,
0.8731189370155334
],
[
0.12311896681785583,
0.8768810629844666,
0.12311896681785583
],
[
0.12311896681785583,
0.12311896681785583,
0.8768810629844666
],
[
0.8768810629844666,
0.12311896681785583,
0.12311896681785583
],
[
0.37311896681785583,
0.8731189370155334,
0.8731189370155334
],
[
0.37688103318214417,
0.37688103318214417,
0.8768810629844666
],
[
0.8731189370155334,
0.12688103318214417,
0.6268810629844666
],
[
0.6268810629844666,
0.37311896681785583,
0.6268810629844666
],
[
0.6268810629844666,
0.12688103318214417,
0.8731189370155334
],
[
0.6231189370155334,
0.37688103318214417,
0.12311896681785583
],
[
0.6231189370155334,
0.6231189370155334,
0.8768810629844666
],
[
0.37688103318214417,
0.6231189370155334,
0.12311896681785583
],
[
0.8731189370155334,
0.37311896681785583,
0.8731189370155334
],
[
0.37688103318214417,
0.8768810629844666,
0.37688103318214417
],
[
0.8731189370155334,
0.6268810629844666,
0.12688103318214417
],
[
0.6268810629844666,
0.8731189370155334,
0.12688103318214417
],
[
0.6268810629844666,
0.6268810629844666,
0.37311896681785583
],
[
0.6231189370155334,
0.8768810629844666,
0.6231189370155334
],
[
0.6231189370155334,
0.12311896681785583,
0.37688103318214417
],
[
0.37688103318214417,
0.12311896681785583,
0.6231189370155334
],
[
0.8731189370155334,
0.8731189370155334,
0.37311896681785583
]
] |
{
"a": 10.057953834533691,
"b": 10.057953834533691,
"c": 10.057953834533691,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CrSe2
|
hard_negative
| false
| null | 0
| 0.02667
| -0.741888
| true
|
[
"metallic"
] | null |
mp-1400
|
[
"Hf",
"W"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 24
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
]
] |
{
"a": 7.58884334564209,
"b": 7.58884334564209,
"c": 7.58884334564209,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
HfW2
|
hard_negative
| false
| null | 0
| 0
| -0.168783
| true
|
[
"metallic"
] | null |
mp-1400837
|
[
"O",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
0.125,
0.625,
0.125
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.125,
0.125
],
[
0.875,
0.375,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.14348366856575012,
0.8565163612365723,
0.14348366856575012
],
[
0.8565163612365723,
0.14348366856575012,
0.14348366856575012
],
[
0.3565163314342499,
0.8565163612365723,
0.3565163314342499
],
[
0.6434836387634277,
0.14348366856575012,
0.3565163314342499
],
[
0.3934836685657501,
0.3934836685657501,
0.3934836685657501
],
[
0.10651633143424988,
0.10651633143424988,
0.3934836685657501
],
[
0.3934836685657501,
0.10651633143424988,
0.10651633143424988
],
[
0.10651633143424988,
0.3934836685657501,
0.10651633143424988
],
[
0.14348366856575012,
0.3565163314342499,
0.6434836387634277
],
[
0.8565163612365723,
0.6434836387634277,
0.6434836387634277
],
[
0.3565163314342499,
0.3565163314342499,
0.8565163612365723
],
[
0.6434836387634277,
0.6434836387634277,
0.8565163612365723
],
[
0.3934836685657501,
0.8934836387634277,
0.8934836387634277
],
[
0.10651633143424988,
0.6065163612365723,
0.8934836387634277
],
[
0.3934836685657501,
0.6065163612365723,
0.6065163612365723
],
[
0.10651633143424988,
0.8934836387634277,
0.6065163612365723
],
[
0.6434836387634277,
0.8565163612365723,
0.6434836387634277
],
[
0.3565163314342499,
0.14348366856575012,
0.6434836387634277
],
[
0.8565163612365723,
0.8565163612365723,
0.8565163612365723
],
[
0.14348366856575012,
0.14348366856575012,
0.8565163612365723
],
[
0.8934836387634277,
0.3934836685657501,
0.8934836387634277
],
[
0.6065163612365723,
0.10651633143424988,
0.8934836387634277
],
[
0.8934836387634277,
0.10651633143424988,
0.6065163612365723
],
[
0.6065163612365723,
0.3934836685657501,
0.6065163612365723
],
[
0.6434836387634277,
0.3565163314342499,
0.14348366856575012
],
[
0.3565163314342499,
0.6434836387634277,
0.14348366856575012
],
[
0.8565163612365723,
0.3565163314342499,
0.3565163314342499
],
[
0.14348366856575012,
0.6434836387634277,
0.3565163314342499
],
[
0.8934836387634277,
0.8934836387634277,
0.3934836685657501
],
[
0.6065163612365723,
0.6065163612365723,
0.3934836685657501
],
[
0.8934836387634277,
0.6065163612365723,
0.10651633143424988
],
[
0.6065163612365723,
0.8934836387634277,
0.10651633143424988
]
] |
{
"a": 8.373014450073242,
"b": 8.373014450073242,
"c": 8.373014450073242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CrO2
|
general_inorganic
| false
| null | 0.2641
| 0.191387
| -1.856314
| false
|
[
"oxide"
] | null |
mp-1401
|
[
"Zn",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
]
] |
{
"a": 7.357080459594727,
"b": 7.357080459594727,
"c": 7.357080459594727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ZrZn2
|
hard_negative
| false
| null | 0
| 0
| -0.368674
| true
|
[
"metallic"
] | null |
mp-1401382
|
[
"O",
"Sn"
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.3907560110092163,
0.8907560110092163,
0.3907560110092163
],
[
0.10924399644136429,
0.8907560110092163,
0.10924399644136429
],
[
0.6092439889907837,
0.10924399644136429,
0.3907560110092163
],
[
0.8907560110092163,
0.10924399644136429,
0.10924399644136429
],
[
0.3592439889907837,
0.14075599610805511,
0.14075599610805511
],
[
0.14075599610805511,
0.14075599610805511,
0.3592439889907837
],
[
0.14075599610805511,
0.3592439889907837,
0.14075599610805511
],
[
0.3592439889907837,
0.3592439889907837,
0.3592439889907837
],
[
0.3907560110092163,
0.3907560110092163,
0.8907560110092163
],
[
0.10924399644136429,
0.3907560110092163,
0.6092439889907837
],
[
0.6092439889907837,
0.6092439889907837,
0.8907560110092163
],
[
0.8907560110092163,
0.6092439889907837,
0.6092439889907837
],
[
0.3592439889907837,
0.6407560110092163,
0.6407560110092163
],
[
0.14075599610805511,
0.6407560110092163,
0.8592439889907837
],
[
0.14075599610805511,
0.8592439889907837,
0.6407560110092163
],
[
0.3592439889907837,
0.8592439889907837,
0.8592439889907837
],
[
0.8907560110092163,
0.8907560110092163,
0.8907560110092163
],
[
0.6092439889907837,
0.8907560110092163,
0.6092439889907837
],
[
0.10924399644136429,
0.10924399644136429,
0.8907560110092163
],
[
0.3907560110092163,
0.10924399644136429,
0.6092439889907837
],
[
0.8592439889907837,
0.14075599610805511,
0.6407560110092163
],
[
0.6407560110092163,
0.14075599610805511,
0.8592439889907837
],
[
0.6407560110092163,
0.3592439889907837,
0.6407560110092163
],
[
0.8592439889907837,
0.3592439889907837,
0.8592439889907837
],
[
0.8907560110092163,
0.3907560110092163,
0.3907560110092163
],
[
0.6092439889907837,
0.3907560110092163,
0.10924399644136429
],
[
0.10924399644136429,
0.6092439889907837,
0.3907560110092163
],
[
0.3907560110092163,
0.6092439889907837,
0.10924399644136429
],
[
0.8592439889907837,
0.6407560110092163,
0.14075599610805511
],
[
0.6407560110092163,
0.6407560110092163,
0.3592439889907837
],
[
0.6407560110092163,
0.8592439889907837,
0.14075599610805511
],
[
0.8592439889907837,
0.8592439889907837,
0.3592439889907837
]
] |
{
"a": 9.046939849853516,
"b": 9.046939849853516,
"c": 9.046939849853516,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SnO2
|
general_inorganic
| false
| null | 1.8468
| 0.191472
| -1.91601
| false
|
[
"oxide"
] | null |
mp-1402
|
[
"Ni",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.125,
0.125
]
] |
{
"a": 7.183939456939697,
"b": 7.183939456939697,
"c": 7.183939456939697,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SmNi2
|
hard_negative
| false
| null | 0
| 0
| -0.363136
| true
|
[
"metallic"
] | null |
mp-1404610
|
[
"S",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48
| 2
|
[
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.37038499116897583,
0.8703849911689758,
0.37038499116897583
],
[
0.37961500883102417,
0.12038499861955643,
0.12038499861955643
],
[
0.12038499861955643,
0.12038499861955643,
0.37961500883102417
],
[
0.12038499861955643,
0.37961500883102417,
0.12038499861955643
],
[
0.37961500883102417,
0.37961500883102417,
0.37961500883102417
],
[
0.8703849911689758,
0.12961499392986298,
0.12961499392986298
],
[
0.12961499392986298,
0.8703849911689758,
0.12961499392986298
],
[
0.6296150088310242,
0.12961499392986298,
0.37038499116897583
],
[
0.37038499116897583,
0.37038499116897583,
0.8703849911689758
],
[
0.37961500883102417,
0.6203849911689758,
0.6203849911689758
],
[
0.12038499861955643,
0.6203849911689758,
0.8796150088310242
],
[
0.12038499861955643,
0.8796150088310242,
0.6203849911689758
],
[
0.37961500883102417,
0.8796150088310242,
0.8796150088310242
],
[
0.8703849911689758,
0.6296150088310242,
0.6296150088310242
],
[
0.12961499392986298,
0.37038499116897583,
0.6296150088310242
],
[
0.6296150088310242,
0.6296150088310242,
0.8703849911689758
],
[
0.8703849911689758,
0.8703849911689758,
0.8703849911689758
],
[
0.8796150088310242,
0.12038499861955643,
0.6203849911689758
],
[
0.6203849911689758,
0.12038499861955643,
0.8796150088310242
],
[
0.6203849911689758,
0.37961500883102417,
0.6203849911689758
],
[
0.8796150088310242,
0.37961500883102417,
0.8796150088310242
],
[
0.37038499116897583,
0.12961499392986298,
0.6296150088310242
],
[
0.6296150088310242,
0.8703849911689758,
0.6296150088310242
],
[
0.12961499392986298,
0.12961499392986298,
0.8703849911689758
],
[
0.8703849911689758,
0.37038499116897583,
0.37038499116897583
],
[
0.8796150088310242,
0.6203849911689758,
0.12038499861955643
],
[
0.6203849911689758,
0.6203849911689758,
0.37961500883102417
],
[
0.6203849911689758,
0.8796150088310242,
0.12038499861955643
],
[
0.8796150088310242,
0.8796150088310242,
0.37961500883102417
],
[
0.37038499116897583,
0.6296150088310242,
0.12961499392986298
],
[
0.6296150088310242,
0.37038499116897583,
0.12961499392986298
],
[
0.12961499392986298,
0.6296150088310242,
0.37038499116897583
]
] |
{
"a": 9.297080039978027,
"b": 9.297080039978027,
"c": 9.297080039978027,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
FeS2
|
hard_negative
| false
| null | 0
| 0.251172
| -0.596305
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1405126
|
[
"S",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48
| 2
|
[
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.3767150044441223,
0.3767150044441223,
0.3767150044441223
],
[
0.8732849955558777,
0.12671500444412231,
0.12671500444412231
],
[
0.6267150044441223,
0.12671500444412231,
0.3732849955558777
],
[
0.12671500444412231,
0.8732849955558777,
0.12671500444412231
],
[
0.3732849955558777,
0.8732849955558777,
0.3732849955558777
],
[
0.3767150044441223,
0.12328500300645828,
0.12328500300645828
],
[
0.12328500300645828,
0.3767150044441223,
0.12328500300645828
],
[
0.12328500300645828,
0.12328500300645828,
0.3767150044441223
],
[
0.3767150044441223,
0.8767150044441223,
0.8767150044441223
],
[
0.8732849955558777,
0.6267150044441223,
0.6267150044441223
],
[
0.6267150044441223,
0.6267150044441223,
0.8732849955558777
],
[
0.12671500444412231,
0.3732849955558777,
0.6267150044441223
],
[
0.3732849955558777,
0.3732849955558777,
0.8732849955558777
],
[
0.3767150044441223,
0.6232849955558777,
0.6232849955558777
],
[
0.12328500300645828,
0.8767150044441223,
0.6232849955558777
],
[
0.12328500300645828,
0.6232849955558777,
0.8767150044441223
],
[
0.8767150044441223,
0.3767150044441223,
0.8767150044441223
],
[
0.3732849955558777,
0.12671500444412231,
0.6267150044441223
],
[
0.12671500444412231,
0.12671500444412231,
0.8732849955558777
],
[
0.6267150044441223,
0.8732849955558777,
0.6267150044441223
],
[
0.8732849955558777,
0.8732849955558777,
0.8732849955558777
],
[
0.8767150044441223,
0.12328500300645828,
0.6232849955558777
],
[
0.6232849955558777,
0.3767150044441223,
0.6232849955558777
],
[
0.6232849955558777,
0.12328500300645828,
0.8767150044441223
],
[
0.8767150044441223,
0.8767150044441223,
0.3767150044441223
],
[
0.3732849955558777,
0.6267150044441223,
0.12671500444412231
],
[
0.12671500444412231,
0.6267150044441223,
0.3732849955558777
],
[
0.6267150044441223,
0.3732849955558777,
0.12671500444412231
],
[
0.8732849955558777,
0.3732849955558777,
0.3732849955558777
],
[
0.8767150044441223,
0.6232849955558777,
0.12328500300645828
],
[
0.6232849955558777,
0.8767150044441223,
0.12328500300645828
],
[
0.6232849955558777,
0.6232849955558777,
0.3767150044441223
]
] |
{
"a": 9.376680374145508,
"b": 9.376680374145508,
"c": 9.376680374145508,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
VS2
|
hard_negative
| false
| null | 0
| 0.088186
| -1.1128
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1407236
|
[
"S",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48
| 2
|
[
[
0.125,
0.125,
0.125
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.12876567244529724,
0.12876567244529724,
0.37123432755470276
],
[
0.37123432755470276,
0.37123432755470276,
0.37123432755470276
],
[
0.8787656426429749,
0.12123433500528336,
0.12123433500528336
],
[
0.6212343573570251,
0.12123433500528336,
0.37876567244529724
],
[
0.37876567244529724,
0.8787656426429749,
0.37876567244529724
],
[
0.37123432755470276,
0.12876567244529724,
0.12876567244529724
],
[
0.12876567244529724,
0.37123432755470276,
0.12876567244529724
],
[
0.12123433500528336,
0.8787656426429749,
0.12123433500528336
],
[
0.12876567244529724,
0.6287656426429749,
0.8712343573570251
],
[
0.37123432755470276,
0.8712343573570251,
0.8712343573570251
],
[
0.8787656426429749,
0.6212343573570251,
0.6212343573570251
],
[
0.6212343573570251,
0.6212343573570251,
0.8787656426429749
],
[
0.37876567244529724,
0.37876567244529724,
0.8787656426429749
],
[
0.37123432755470276,
0.6287656426429749,
0.6287656426429749
],
[
0.12876567244529724,
0.8712343573570251,
0.6287656426429749
],
[
0.12123433500528336,
0.37876567244529724,
0.6212343573570251
],
[
0.6287656426429749,
0.12876567244529724,
0.8712343573570251
],
[
0.8712343573570251,
0.37123432755470276,
0.8712343573570251
],
[
0.37876567244529724,
0.12123433500528336,
0.6212343573570251
],
[
0.12123433500528336,
0.12123433500528336,
0.8787656426429749
],
[
0.8787656426429749,
0.8787656426429749,
0.8787656426429749
],
[
0.8712343573570251,
0.12876567244529724,
0.6287656426429749
],
[
0.6287656426429749,
0.37123432755470276,
0.6287656426429749
],
[
0.6212343573570251,
0.8787656426429749,
0.6212343573570251
],
[
0.6287656426429749,
0.6287656426429749,
0.37123432755470276
],
[
0.8712343573570251,
0.8712343573570251,
0.37123432755470276
],
[
0.37876567244529724,
0.6212343573570251,
0.12123433500528336
],
[
0.12123433500528336,
0.6212343573570251,
0.37876567244529724
],
[
0.8787656426429749,
0.37876567244529724,
0.37876567244529724
],
[
0.8712343573570251,
0.6287656426429749,
0.12876567244529724
],
[
0.6287656426429749,
0.8712343573570251,
0.12876567244529724
],
[
0.6212343573570251,
0.37876567244529724,
0.12123433500528336
]
] |
{
"a": 9.559561729431152,
"b": 9.559561729431152,
"c": 9.559561729431152,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CrS2
|
hard_negative
| false
| null | 0
| 0.201175
| -0.668013
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1422
|
[
"Gd",
"Pt"
] |
[
64,
64,
64,
64,
64,
64,
64,
64,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.625,
0.625
]
] |
{
"a": 7.681271553039551,
"b": 7.681271553039551,
"c": 7.681271553039551,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
GdPt2
|
hard_negative
| false
| null | 0
| 0
| -1.095335
| true
|
[
"metallic"
] | null |
mp-1425
|
[
"Ti",
"Cr"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.125,
0.375
]
] |
{
"a": 6.826137542724609,
"b": 6.826137542724609,
"c": 6.826137542724609,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TiCr2
|
hard_negative
| false
| null | 0
| 0.083971
| 0.083971
| true
|
[
"metallic"
] | null |
mp-1437
|
[
"Li",
"Cd"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
48,
48,
48,
48,
48,
48,
48,
48
] | 16
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
]
] |
{
"a": 6.6648406982421875,
"b": 6.6648406982421875,
"c": 6.6648406982421875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LiCd
|
hard_negative
| true
| 8
| 0
| 0
| -0.27575
| true
|
[
"li",
"metallic"
] | null |
mp-1444811
|
[
"S",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48
| 2
|
[
[
0.125,
0.625,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.1357363611459732,
0.864263653755188,
0.1357363611459732
],
[
0.364263653755188,
0.864263653755188,
0.364263653755188
],
[
0.635736346244812,
0.1357363611459732,
0.364263653755188
],
[
0.864263653755188,
0.1357363611459732,
0.1357363611459732
],
[
0.385736346244812,
0.385736346244812,
0.385736346244812
],
[
0.1142636388540268,
0.385736346244812,
0.1142636388540268
],
[
0.385736346244812,
0.1142636388540268,
0.1142636388540268
],
[
0.1142636388540268,
0.1142636388540268,
0.385736346244812
],
[
0.1357363611459732,
0.364263653755188,
0.635736346244812
],
[
0.364263653755188,
0.364263653755188,
0.864263653755188
],
[
0.635736346244812,
0.635736346244812,
0.864263653755188
],
[
0.864263653755188,
0.635736346244812,
0.635736346244812
],
[
0.385736346244812,
0.885736346244812,
0.885736346244812
],
[
0.1142636388540268,
0.885736346244812,
0.614263653755188
],
[
0.385736346244812,
0.614263653755188,
0.614263653755188
],
[
0.1142636388540268,
0.614263653755188,
0.885736346244812
],
[
0.635736346244812,
0.864263653755188,
0.635736346244812
],
[
0.864263653755188,
0.864263653755188,
0.864263653755188
],
[
0.1357363611459732,
0.1357363611459732,
0.864263653755188
],
[
0.364263653755188,
0.1357363611459732,
0.635736346244812
],
[
0.885736346244812,
0.385736346244812,
0.885736346244812
],
[
0.614263653755188,
0.385736346244812,
0.614263653755188
],
[
0.885736346244812,
0.1142636388540268,
0.614263653755188
],
[
0.614263653755188,
0.1142636388540268,
0.885736346244812
],
[
0.635736346244812,
0.364263653755188,
0.1357363611459732
],
[
0.864263653755188,
0.364263653755188,
0.364263653755188
],
[
0.1357363611459732,
0.635736346244812,
0.364263653755188
],
[
0.364263653755188,
0.635736346244812,
0.1357363611459732
],
[
0.885736346244812,
0.885736346244812,
0.385736346244812
],
[
0.614263653755188,
0.885736346244812,
0.1142636388540268
],
[
0.885736346244812,
0.614263653755188,
0.1142636388540268
],
[
0.614263653755188,
0.614263653755188,
0.385736346244812
]
] |
{
"a": 9.384010314941406,
"b": 9.384010314941406,
"c": 9.384010314941406,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NiS2
|
hard_negative
| false
| null | 0
| 0.043764
| -0.547762
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1444985
|
[
"O",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
0.125,
0.625,
0.125
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.375,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.125,
0.125
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.375,
0.375
],
[
0.8545100092887878,
0.14549000561237335,
0.14549000561237335
],
[
0.35451000928878784,
0.8545100092887878,
0.35451000928878784
],
[
0.39548999071121216,
0.10451000183820724,
0.10451000183820724
],
[
0.10451000183820724,
0.10451000183820724,
0.39548999071121216
],
[
0.39548999071121216,
0.39548999071121216,
0.39548999071121216
],
[
0.10451000183820724,
0.39548999071121216,
0.10451000183820724
],
[
0.14549000561237335,
0.8545100092887878,
0.14549000561237335
],
[
0.6454899907112122,
0.14549000561237335,
0.35451000928878784
],
[
0.8545100092887878,
0.6454899907112122,
0.6454899907112122
],
[
0.35451000928878784,
0.35451000928878784,
0.8545100092887878
],
[
0.39548999071121216,
0.6045100092887878,
0.6045100092887878
],
[
0.10451000183820724,
0.6045100092887878,
0.8954899907112122
],
[
0.39548999071121216,
0.8954899907112122,
0.8954899907112122
],
[
0.10451000183820724,
0.8954899907112122,
0.6045100092887878
],
[
0.14549000561237335,
0.35451000928878784,
0.6454899907112122
],
[
0.6454899907112122,
0.6454899907112122,
0.8545100092887878
],
[
0.35451000928878784,
0.14549000561237335,
0.6454899907112122
],
[
0.8545100092887878,
0.8545100092887878,
0.8545100092887878
],
[
0.8954899907112122,
0.10451000183820724,
0.6045100092887878
],
[
0.6045100092887878,
0.10451000183820724,
0.8954899907112122
],
[
0.8954899907112122,
0.39548999071121216,
0.8954899907112122
],
[
0.6045100092887878,
0.39548999071121216,
0.6045100092887878
],
[
0.6454899907112122,
0.8545100092887878,
0.6454899907112122
],
[
0.14549000561237335,
0.14549000561237335,
0.8545100092887878
],
[
0.35451000928878784,
0.6454899907112122,
0.14549000561237335
],
[
0.8545100092887878,
0.35451000928878784,
0.35451000928878784
],
[
0.8954899907112122,
0.6045100092887878,
0.10451000183820724
],
[
0.6045100092887878,
0.6045100092887878,
0.39548999071121216
],
[
0.8954899907112122,
0.8954899907112122,
0.39548999071121216
],
[
0.6045100092887878,
0.8954899907112122,
0.10451000183820724
],
[
0.6454899907112122,
0.35451000928878784,
0.14549000561237335
],
[
0.14549000561237335,
0.6454899907112122,
0.35451000928878784
]
] |
{
"a": 9.931045532226562,
"b": 9.931045532226562,
"c": 9.931045532226562,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
BiO2
|
hard_negative
| false
| null | 0
| 0.244699
| -1.215065
| true
|
[
"oxide",
"metallic"
] | null |
mp-1463
|
[
"La",
"Ir"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.875,
0.625
]
] |
{
"a": 7.709490776062012,
"b": 7.709490776062012,
"c": 7.709490776062012,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LaIr2
|
hard_negative
| false
| null | 0
| 0
| -0.738307
| true
|
[
"metallic"
] | null |
mp-1495
|
[
"Er",
"Ir"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
]
] |
{
"a": 7.505026817321777,
"b": 7.505026817321777,
"c": 7.505026817321777,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ErIr2
|
hard_negative
| false
| null | 0
| 0
| -0.842437
| true
|
[
"metallic"
] | null |
mp-1532
|
[
"Ni",
"Np"
] |
[
93,
93,
93,
93,
93,
93,
93,
93,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
]
] |
{
"a": 7.067142486572266,
"b": 7.067142486572266,
"c": 7.067142486572266,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NpNi2
|
hard_negative
| false
| null | 0
| 0
| -0.198391
| true
|
[
"metallic"
] | null |
mp-1558
|
[
"Sr",
"Pd"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.625,
0.125
]
] |
{
"a": 7.871249675750732,
"b": 7.871249675750732,
"c": 7.871249675750732,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SrPd2
|
hard_negative
| false
| null | 0
| 0
| -0.634736
| true
|
[
"metallic"
] | null |
mp-1564
|
[
"Na",
"Tl"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
81,
81,
81,
81,
81,
81,
81,
81
] | 16
| 2
|
[
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 7.478704929351807,
"b": 7.478704929351807,
"c": 7.478704929351807,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NaTl
|
hard_negative
| false
| null | 0
| 0
| -0.166129
| true
|
[
"metallic"
] | null |
mp-1570
|
[
"Fe",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
]
] |
{
"a": 7.349178791046143,
"b": 7.349178791046143,
"c": 7.349178791046143,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
YFe2
|
hard_negative
| false
| null | 0
| 0
| -0.048231
| true
|
[
"metallic"
] | null |
mp-1576
|
[
"Ni",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
]
] |
{
"a": 7.027590274810791,
"b": 7.027590274810791,
"c": 7.027590274810791,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TmNi2
|
hard_negative
| false
| null | 0
| 0
| -0.495198
| true
|
[
"metallic"
] | null |
mp-1584
|
[
"Yb",
"Ir"
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
]
] |
{
"a": 7.478461742401123,
"b": 7.478461742401123,
"c": 7.478461742401123,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
YbIr2
|
hard_negative
| false
| null | 0
| 0
| -0.943965
| true
|
[
"metallic"
] | null |
mp-16031
|
[
"N",
"Sn"
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 56
| 2
|
[
[
0.375,
0.875,
0.125
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.125,
0.125
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.36604467034339905,
0.8660446405410767,
0.36604467034339905
],
[
0.38395532965660095,
0.11604467034339905,
0.11604467034339905
],
[
0.6160446405410767,
0.11604467034339905,
0.8839553594589233
],
[
0.6160446405410767,
0.8839553594589233,
0.11604467034339905
],
[
0.13395532965660095,
0.6339553594589233,
0.36604467034339905
],
[
0.13395532965660095,
0.8660446405410767,
0.13395532965660095
],
[
0.38395532965660095,
0.8839553594589233,
0.8839553594589233
],
[
0.36604467034339905,
0.6339553594589233,
0.13395532965660095
],
[
0.36604467034339905,
0.36604467034339905,
0.8660446405410767
],
[
0.38395532965660095,
0.6160446405410767,
0.6160446405410767
],
[
0.6160446405410767,
0.6160446405410767,
0.38395532965660095
],
[
0.6160446405410767,
0.38395532965660095,
0.6160446405410767
],
[
0.13395532965660095,
0.13395532965660095,
0.8660446405410767
],
[
0.13395532965660095,
0.36604467034339905,
0.6339553594589233
],
[
0.38395532965660095,
0.38395532965660095,
0.38395532965660095
],
[
0.36604467034339905,
0.13395532965660095,
0.6339553594589233
],
[
0.8660446405410767,
0.8660446405410767,
0.8660446405410767
],
[
0.8839553594589233,
0.11604467034339905,
0.6160446405410767
],
[
0.11604467034339905,
0.11604467034339905,
0.38395532965660095
],
[
0.11604467034339905,
0.8839553594589233,
0.6160446405410767
],
[
0.6339553594589233,
0.6339553594589233,
0.8660446405410767
],
[
0.6339553594589233,
0.8660446405410767,
0.6339553594589233
],
[
0.8839553594589233,
0.8839553594589233,
0.38395532965660095
],
[
0.8660446405410767,
0.6339553594589233,
0.6339553594589233
],
[
0.8660446405410767,
0.36604467034339905,
0.36604467034339905
],
[
0.8839553594589233,
0.6160446405410767,
0.11604467034339905
],
[
0.11604467034339905,
0.6160446405410767,
0.8839553594589233
],
[
0.11604467034339905,
0.38395532965660095,
0.11604467034339905
],
[
0.6339553594589233,
0.13395532965660095,
0.36604467034339905
],
[
0.6339553594589233,
0.36604467034339905,
0.13395532965660095
],
[
0.8839553594589233,
0.38395532965660095,
0.8839553594589233
],
[
0.8660446405410767,
0.13395532965660095,
0.13395532965660095
]
] |
{
"a": 9.048014640808105,
"b": 9.048014640808105,
"c": 9.048014640808105,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Sn3N4
|
general_inorganic
| false
| null | 0.2344
| 0.052328
| 0.052328
| false
| null | null |
mp-16228
|
[
"S",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
]
] |
{
"a": 7.829433917999268,
"b": 7.829433917999268,
"c": 7.829433917999268,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
YS2
|
hard_negative
| false
| null | 0
| 1.589453
| -0.396086
| true
|
[
"sulfide",
"metallic"
] | null |
mp-16328
|
[
"S",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.375,
0.875
]
] |
{
"a": 7.800519943237305,
"b": 7.800519943237305,
"c": 7.800519943237305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
DyS2
|
hard_negative
| false
| null | 0
| 1.613624
| -0.369487
| true
|
[
"sulfide",
"metallic"
] | null |
mp-16331
|
[
"S",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
]
] |
{
"a": 7.773169994354248,
"b": 7.773169994354248,
"c": 7.773169994354248,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ErS2
|
hard_negative
| false
| null | 0
| 1.697203
| -0.274622
| true
|
[
"sulfide",
"metallic"
] | null |
mp-16378
|
[
"S",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.375,
0.875
]
] |
{
"a": 7.786749839782715,
"b": 7.786749839782715,
"c": 7.786749839782715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
HoS2
|
hard_negative
| false
| null | 0
| 1.629207
| -0.351135
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1638
|
[
"Al",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
]
] |
{
"a": 8.25749397277832,
"b": 8.25749397277832,
"c": 8.25749397277832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SrAl2
|
hard_negative
| false
| null | 0
| 0.013572
| -0.271504
| true
|
[
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.