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-30359
|
[
"Ag",
"Tm"
] |
[
69,
69,
47,
47,
47,
47
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3311347961425781
],
[
0.5,
0.5,
0.16886518895626068
],
[
0.5,
0.5,
0.8311347961425781
],
[
0,
0,
0.6688652038574219
]
] |
{
"a": 3.6653122901916504,
"b": 3.6653122901916504,
"c": 9.09585952758789,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TmAg2
|
hard_negative
| false
| null | 0
| 0
| -0.350056
| true
|
[
"metallic"
] | null |
mp-30383
|
[
"Hf",
"Au"
] |
[
72,
72,
72,
72,
79,
79
] | 6
| 2
|
[
[
0,
0,
0.6619039177894592
],
[
0.5,
0.5,
0.8380960822105408
],
[
0.5,
0.5,
0.16190391778945923
],
[
0,
0,
0.33809608221054077
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2241599559783936,
"b": 3.2241599559783936,
"c": 11.64051342010498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hf2Au
|
hard_negative
| false
| null | 0
| 0
| -0.478826
| true
|
[
"metallic"
] | null |
mp-30409
|
[
"Mn",
"Au"
] |
[
25,
25,
25,
25,
79,
79
] | 6
| 2
|
[
[
0.5,
0.5,
0.17332999408245087
],
[
0,
0,
0.32666999101638794
],
[
0,
0,
0.6733300089836121
],
[
0.5,
0.5,
0.8266699910163879
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8634440898895264,
"b": 2.8634440898895264,
"c": 11.341659545898438,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mn2Au
|
hard_negative
| false
| null | 0
| 0.235373
| -0.013939
| true
|
[
"metallic"
] | null |
mp-30488
|
[
"Cd",
"Hg"
] |
[
48,
48,
80,
80,
80,
80
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.333281010389328
],
[
0.5,
0.5,
0.1667190045118332
],
[
0.5,
0.5,
0.8332809805870056
],
[
0,
0,
0.6667190194129944
]
] |
{
"a": 4.105730056762695,
"b": 4.105730056762695,
"c": 8.984457969665527,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CdHg2
|
hard_negative
| false
| null | 0
| 0.026849
| 0.026849
| true
|
[
"metallic"
] | null |
mp-30501
|
[
"Ti",
"Cd"
] |
[
22,
22,
22,
22,
48,
48
] | 6
| 2
|
[
[
0,
0,
0.6773881316184998
],
[
0.5,
0.5,
0.8226118683815002
],
[
0.5,
0.5,
0.17738813161849976
],
[
0,
0,
0.32261186838150024
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.847761869430542,
"b": 2.847761869430542,
"c": 13.475046157836914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti2Cd
|
hard_negative
| false
| null | 0
| 0
| -0.078128
| true
|
[
"metallic"
] | null |
mp-30581
|
[
"Cu",
"Hf"
] |
[
72,
72,
72,
72,
29,
29
] | 6
| 2
|
[
[
0.5,
0.5,
0.843889594078064
],
[
0,
0,
0.656110405921936
],
[
0,
0,
0.34388959407806396
],
[
0.5,
0.5,
0.15611040592193604
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.152834892272949,
"b": 3.152834892272949,
"c": 11.119014739990234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hf2Cu
|
hard_negative
| false
| null | 0
| 0
| -0.159939
| true
|
[
"metallic"
] | null |
mp-30599
|
[
"Ti",
"Cu"
] |
[
22,
22,
22,
22,
29,
29,
29,
29,
29,
29
] | 10
| 2
|
[
[
0.5,
0.5,
0.10462375730276108
],
[
0,
0,
0.3953762352466583
],
[
0,
0,
0.6046237349510193
],
[
0.5,
0.5,
0.8953762650489807
],
[
0.5,
0.5,
0.29425421357154846
],
[
0,
0,
0.20574580132961273
],
[
0,
0,
0
],
[
0,
0,
0.7942541837692261
],
[
0.5,
0.5,
0.7057458162307739
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1091697216033936,
"b": 3.1091697216033936,
"c": 14.113018035888672,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti2Cu3
|
hard_negative
| false
| null | 0
| 0.04068
| -0.089346
| true
|
[
"metallic"
] | null |
mp-30614
|
[
"Zn",
"Er"
] |
[
68,
68,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.21583247184753418,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.3535626232624054,
0,
0
],
[
0.5,
0.1464373916387558,
0.5
],
[
0.5,
0.853562593460083,
0.5
],
[
0.646437406539917,
0,
0
],
[
0.7841675281524658,
0,
0.5
],
[
0.5,
0.7158324718475342,
0
],
[
0.5,
0.2841675281524658,
0
],
[
0.7158324718475342,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.853562593460083,
0.5,
0.5
],
[
0,
0.646437406539917,
0
],
[
0,
0.3535626232624054,
0
],
[
0.1464373916387558,
0.5,
0.5
],
[
0.2841675281524658,
0.5,
0
],
[
0,
0.21583247184753418,
0.5
],
[
0,
0.7841675281524658,
0.5
]
] |
{
"a": 8.760242462158203,
"b": 8.760242462158203,
"c": 5.079645156860352,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ErZn12
|
hard_negative
| false
| null | 0
| 0
| -0.194131
| true
|
[
"metallic"
] | null |
mp-30624
|
[
"Sn",
"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,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 84
| 2
|
[
[
0.6699241995811462,
0,
0.6014024019241333
],
[
0.5,
0.16992418467998505,
0.8985975980758667
],
[
0.33007583022117615,
0,
0.6014024019241333
],
[
0,
0.33007583022117615,
0.6014024019241333
],
[
0,
0.6699241995811462,
0.6014024019241333
],
[
0.8300758004188538,
0.5,
0.8985975980758667
],
[
0.16992418467998505,
0.5,
0.8985975980758667
],
[
0.5,
0.8300758004188538,
0.8985975980758667
],
[
0.5,
0.24826666712760925,
0.6890943050384521
],
[
0.7482666373252869,
0,
0.8109056949615479
],
[
0.25173333287239075,
0,
0.8109056949615479
],
[
0,
0.25173333287239075,
0.8109056949615479
],
[
0,
0.7482666373252869,
0.8109056949615479
],
[
0.7517333626747131,
0.5,
0.6890943050384521
],
[
0.24826666712760925,
0.5,
0.6890943050384521
],
[
0.5,
0.7517333626747131,
0.6890943050384521
],
[
0.8255817294120789,
0.8255817294120789,
0
],
[
0.17441827058792114,
0.8255817294120789,
0
],
[
0.32558172941207886,
0.6744182705879211,
0.5
],
[
0.6744182705879211,
0.6744182705879211,
0.5
],
[
0,
0,
0.6645311117172241
],
[
0.5,
0.5,
0.8354688882827759
],
[
0.16992418467998505,
0.5,
0.10140243172645569
],
[
0,
0.6699241995811462,
0.3985975682735443
],
[
0.8300758004188538,
0.5,
0.10140243172645569
],
[
0.5,
0.8300758004188538,
0.10140243172645569
],
[
0.5,
0.16992418467998505,
0.10140243172645569
],
[
0.33007583022117615,
0,
0.3985975682735443
],
[
0.6699241995811462,
0,
0.3985975682735443
],
[
0,
0.33007583022117615,
0.3985975682735443
],
[
0,
0.7482666373252869,
0.18909431993961334
],
[
0.24826666712760925,
0.5,
0.31090566515922546
],
[
0.7517333626747131,
0.5,
0.31090566515922546
],
[
0.5,
0.7517333626747131,
0.31090566515922546
],
[
0.5,
0.24826666712760925,
0.31090566515922546
],
[
0.25173333287239075,
0,
0.18909431993961334
],
[
0.7482666373252869,
0,
0.18909431993961334
],
[
0,
0.25173333287239075,
0.18909431993961334
],
[
0.32558172941207886,
0.32558172941207886,
0.5
],
[
0.6744182705879211,
0.32558172941207886,
0.5
],
[
0.8255817294120789,
0.17441827058792114,
0
],
[
0.17441827058792114,
0.17441827058792114,
0
],
[
0.5,
0.5,
0.16453112661838531
],
[
0,
0,
0.3354688584804535
],
[
0.2941237986087799,
0.2941237986087799,
0.8233556747436523
],
[
0.7941237688064575,
0.7941237688064575,
0.6766443252563477
],
[
0.2058762162923813,
0.2058762162923813,
0.6766443252563477
],
[
0.7941237688064575,
0.2058762162923813,
0.6766443252563477
],
[
0.2058762162923813,
0.7941237688064575,
0.6766443252563477
],
[
0.7058762311935425,
0.2941237986087799,
0.8233556747436523
],
[
0.2941237986087799,
0.7058762311935425,
0.8233556747436523
],
[
0.7058762311935425,
0.7058762311935425,
0.8233556747436523
],
[
0.6452323198318481,
0,
0
],
[
0,
0.6452323198318481,
0
],
[
0.5,
0.8547676801681519,
0.5
],
[
0.35476765036582947,
0,
0
],
[
0.12827645242214203,
0.12827645242214203,
0.5
],
[
0.8717235326766968,
0.12827645242214203,
0.5
],
[
0.6282764673233032,
0.3717235326766968,
0
],
[
0.3717235326766968,
0.3717235326766968,
0
],
[
0,
0,
0.8857004046440125
],
[
0.5,
0.5,
0.6142995953559875
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.7941237688064575,
0.7941237688064575,
0.32335570454597473
],
[
0.2941237986087799,
0.2941237986087799,
0.17664431035518646
],
[
0.7058762311935425,
0.7058762311935425,
0.17664431035518646
],
[
0.2941237986087799,
0.7058762311935425,
0.17664431035518646
],
[
0.7058762311935425,
0.2941237986087799,
0.17664431035518646
],
[
0.2058762162923813,
0.7941237688064575,
0.32335570454597473
],
[
0.7941237688064575,
0.2058762162923813,
0.32335570454597473
],
[
0.2058762162923813,
0.2058762162923813,
0.32335570454597473
],
[
0.14523234963417053,
0.5,
0.5
],
[
0.5,
0.14523234963417053,
0.5
],
[
0,
0.35476765036582947,
0
],
[
0.8547676801681519,
0.5,
0.5
],
[
0.6282764673233032,
0.6282764673233032,
0
],
[
0.3717235326766968,
0.6282764673233032,
0
],
[
0.12827645242214203,
0.8717235326766968,
0.5
],
[
0.8717235326766968,
0.8717235326766968,
0.5
],
[
0.5,
0.5,
0.38570040464401245
],
[
0,
0,
0.11429958790540695
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
]
] |
{
"a": 11.586174011230469,
"b": 11.586174011230469,
"c": 17.049503326416016,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Dy11Sn10
|
hard_negative
| false
| null | 0
| 0
| -0.728476
| true
|
[
"metallic"
] | null |
mp-30685
|
[
"Ga",
"Zr"
] |
[
40,
40,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
]
] |
{
"a": 3.8861513137817383,
"b": 3.8861513137817383,
"c": 9.100616455078125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrGa3
|
hard_negative
| false
| null | 0
| 0.01302
| -0.513308
| true
|
[
"metallic"
] | null |
mp-30703
|
[
"Ga",
"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,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
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,
31,
31,
31,
31,
31,
31,
31,
31
] | 84
| 2
|
[
[
0,
0,
0.3228403925895691
],
[
0.5,
0.5,
0.1771596074104309
],
[
0.6751777529716492,
0.6751777529716492,
0.5
],
[
0.8248222470283508,
0.17517775297164917,
0
],
[
0.17517775297164917,
0.8248222470283508,
0
],
[
0.8248222470283508,
0.8248222470283508,
0
],
[
0,
0.2509516477584839,
0.18830160796642303
],
[
0.7490483522415161,
0,
0.18830160796642303
],
[
0.2509516477584839,
0,
0.18830160796642303
],
[
0.5,
0.2490483522415161,
0.31169837713241577
],
[
0.5,
0.7509516477584839,
0.31169837713241577
],
[
0.7509516477584839,
0.5,
0.31169837713241577
],
[
0.2490483522415161,
0.5,
0.31169837713241577
],
[
0,
0.7490483522415161,
0.18830160796642303
],
[
0,
0.33377981185913086,
0.39655837416648865
],
[
0.6662201881408691,
0,
0.39655837416648865
],
[
0.33377981185913086,
0,
0.39655837416648865
],
[
0.5,
0.16622017323970795,
0.10344161838293076
],
[
0.5,
0.8337798118591309,
0.10344161838293076
],
[
0.8337798118591309,
0.5,
0.10344161838293076
],
[
0.16622017323970795,
0.5,
0.10344161838293076
],
[
0,
0.6662201881408691,
0.39655837416648865
],
[
0.5,
0.5,
0.8228403925895691
],
[
0,
0,
0.6771596074104309
],
[
0.17517775297164917,
0.17517775297164917,
0
],
[
0.32482224702835083,
0.6751777529716492,
0.5
],
[
0.6751777529716492,
0.32482224702835083,
0.5
],
[
0.32482224702835083,
0.32482224702835083,
0.5
],
[
0.5,
0.7509516477584839,
0.6883016228675842
],
[
0.2490483522415161,
0.5,
0.6883016228675842
],
[
0.7509516477584839,
0.5,
0.6883016228675842
],
[
0,
0.7490483522415161,
0.8116983771324158
],
[
0,
0.2509516477584839,
0.8116983771324158
],
[
0.2509516477584839,
0,
0.8116983771324158
],
[
0.7490483522415161,
0,
0.8116983771324158
],
[
0.5,
0.2490483522415161,
0.6883016228675842
],
[
0.5,
0.8337798118591309,
0.896558403968811
],
[
0.16622017323970795,
0.5,
0.896558403968811
],
[
0.8337798118591309,
0.5,
0.896558403968811
],
[
0,
0.6662201881408691,
0.603441596031189
],
[
0,
0.33377981185913086,
0.603441596031189
],
[
0.33377981185913086,
0,
0.603441596031189
],
[
0.6662201881408691,
0,
0.603441596031189
],
[
0.5,
0.16622017323970795,
0.896558403968811
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.10796473920345306
],
[
0.5,
0.5,
0.39203524589538574
],
[
0.3729885220527649,
0.3729885220527649,
0
],
[
0.6270114779472351,
0.3729885220527649,
0
],
[
0.3729885220527649,
0.6270114779472351,
0
],
[
0.6270114779472351,
0.6270114779472351,
0
],
[
0.35678088665008545,
0,
0
],
[
0,
0.35678088665008545,
0
],
[
0,
0.6432191133499146,
0
],
[
0.6432191133499146,
0,
0
],
[
0.20657600462436676,
0.20657600462436676,
0.32676294445991516
],
[
0.7934240102767944,
0.20657600462436676,
0.32676294445991516
],
[
0.20657600462436676,
0.7934240102767944,
0.32676294445991516
],
[
0.7065759897232056,
0.29342401027679443,
0.17323707044124603
],
[
0.29342401027679443,
0.7065759897232056,
0.17323707044124603
],
[
0.7065759897232056,
0.7065759897232056,
0.17323707044124603
],
[
0.29342401027679443,
0.29342401027679443,
0.17323707044124603
],
[
0.7934240102767944,
0.7934240102767944,
0.32676294445991516
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.6079647541046143
],
[
0,
0,
0.8920352458953857
],
[
0.8729885220527649,
0.8729885220527649,
0.5
],
[
0.1270114630460739,
0.8729885220527649,
0.5
],
[
0.8729885220527649,
0.1270114630460739,
0.5
],
[
0.1270114630460739,
0.1270114630460739,
0.5
],
[
0.8567808866500854,
0.5,
0.5
],
[
0.5,
0.8567808866500854,
0.5
],
[
0.5,
0.14321909844875336,
0.5
],
[
0.14321909844875336,
0.5,
0.5
],
[
0.7065759897232056,
0.7065759897232056,
0.8267629146575928
],
[
0.29342401027679443,
0.7065759897232056,
0.8267629146575928
],
[
0.7065759897232056,
0.29342401027679443,
0.8267629146575928
],
[
0.20657600462436676,
0.7934240102767944,
0.6732370853424072
],
[
0.7934240102767944,
0.20657600462436676,
0.6732370853424072
],
[
0.20657600462436676,
0.20657600462436676,
0.6732370853424072
],
[
0.7934240102767944,
0.7934240102767944,
0.6732370853424072
],
[
0.29342401027679443,
0.29342401027679443,
0.8267629146575928
]
] |
{
"a": 10.272333145141602,
"b": 10.272333145141602,
"c": 14.671846389770508,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hf11Ga10
|
hard_negative
| false
| null | 0
| 0
| -0.568397
| true
|
[
"metallic"
] | null |
mp-30772
|
[
"Mg",
"Nd"
] |
[
60,
60,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.1478055864572525,
0.5
],
[
0.6478055715560913,
0,
0
],
[
0.3521944284439087,
0,
0
],
[
0.5,
0.8521944284439087,
0.5
],
[
0.5,
0.7118176221847534,
0
],
[
0.21181760728359222,
0,
0.5
],
[
0.7881823778152466,
0,
0.5
],
[
0.5,
0.2881823778152466,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.6478055715560913,
0
],
[
0.1478055864572525,
0.5,
0.5
],
[
0.8521944284439087,
0.5,
0.5
],
[
0,
0.3521944284439087,
0
],
[
0,
0.21181760728359222,
0.5
],
[
0.7118176221847534,
0.5,
0
],
[
0.2881823778152466,
0.5,
0
],
[
0,
0.7881823778152466,
0.5
]
] |
{
"a": 10.231904029846191,
"b": 10.231904029846191,
"c": 5.896082401275635,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NdMg12
|
hard_negative
| false
| null | 0
| 0.025037
| -0.006437
| true
|
[
"metallic"
] | null |
mp-30776
|
[
"Mg",
"Pr"
] |
[
59,
59,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.8523760437965393,
0.5
],
[
0.3523760437965393,
0,
0
],
[
0.6476239562034607,
0,
0
],
[
0.5,
0.1476239562034607,
0.5
],
[
0.5,
0.28805243968963623,
0
],
[
0.7880524396896362,
0,
0.5
],
[
0.21194754540920258,
0,
0.5
],
[
0.5,
0.7119475603103638,
0
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0.3523760437965393,
0
],
[
0.8523760437965393,
0.5,
0.5
],
[
0.1476239562034607,
0.5,
0.5
],
[
0,
0.6476239562034607,
0
],
[
0,
0.7880524396896362,
0.5
],
[
0.28805243968963623,
0.5,
0
],
[
0.7119475603103638,
0.5,
0
],
[
0,
0.21194754540920258,
0.5
]
] |
{
"a": 10.2413330078125,
"b": 10.2413330078125,
"c": 5.905394554138184,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PrMg12
|
hard_negative
| false
| null | 0
| 0.020799
| -0.009906
| true
|
[
"metallic"
] | null |
mp-30789
|
[
"Mo",
"U"
] |
[
92,
92,
92,
92,
42,
42
] | 6
| 2
|
[
[
0,
0,
0.32071900367736816
],
[
0.5,
0.5,
0.17928099632263184
],
[
0.5,
0.5,
0.8207190036773682
],
[
0,
0,
0.6792809963226318
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.430325984954834,
"b": 3.430325984954834,
"c": 9.709033966064453,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
U2Mo
|
hard_negative
| false
| null | 0
| 0.06876
| 0.06876
| true
|
[
"metallic"
] | null |
mp-30836
|
[
"Pd",
"Ta"
] |
[
73,
73,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] |
{
"a": 3.9042513370513916,
"b": 3.9042513370513916,
"c": 8.006124496459961,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TaPd3
|
hard_negative
| false
| null | 0
| 0
| -0.473682
| true
|
[
"metallic"
] | null |
mp-30852
|
[
"Ti",
"Pt"
] |
[
22,
22,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 18
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.8381524682044983,
0.8381524682044983,
0.5
],
[
0.1618475615978241,
0.1618475615978241,
0.5
],
[
0.1618475615978241,
0.8381524682044983,
0.5
],
[
0.5,
0.17072175443172455,
0.5
],
[
0.32927826046943665,
0,
0
],
[
0.6707217693328857,
0,
0
],
[
0.5,
0.8292782306671143,
0.5
],
[
0.8381524682044983,
0.1618475615978241,
0.5
],
[
0.3381524384021759,
0.3381524384021759,
0
],
[
0.6618475317955017,
0.6618475317955017,
0
],
[
0.6618475317955017,
0.3381524384021759,
0
],
[
0,
0.6707217693328857,
0
],
[
0.8292782306671143,
0.5,
0.5
],
[
0.17072175443172455,
0.5,
0.5
],
[
0,
0.32927826046943665,
0
],
[
0.3381524384021759,
0.6618475317955017,
0
]
] |
{
"a": 8.359952926635742,
"b": 8.359952926635742,
"c": 3.9123198986053467,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TiPt8
|
hard_negative
| false
| null | 0
| 0
| -0.494846
| true
|
[
"metallic"
] | null |
mp-30870
|
[
"Zn",
"Sm"
] |
[
62,
62,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.2808072566986084,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.14461830258369446,
0.5
],
[
0.6446183323860168,
0,
0
],
[
0.35538169741630554,
0,
0
],
[
0.5,
0.8553816676139832,
0.5
],
[
0.5,
0.7191927433013916,
0
],
[
0.2191927284002304,
0,
0.5
],
[
0.7808072566986084,
0,
0.5
],
[
0,
0.7808072566986084,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.6446183323860168,
0
],
[
0.14461830258369446,
0.5,
0.5
],
[
0.8553816676139832,
0.5,
0.5
],
[
0,
0.35538169741630554,
0
],
[
0,
0.2191927284002304,
0.5
],
[
0.7191927433013916,
0.5,
0
],
[
0.2808072566986084,
0.5,
0
]
] |
{
"a": 8.840568542480469,
"b": 8.840568542480469,
"c": 5.078869342803955,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmZn12
|
hard_negative
| false
| null | 0
| 0
| -0.193443
| true
|
[
"metallic"
] | null |
mp-30883
|
[
"V",
"Zn"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 18
| 2
|
[
[
0.5,
0.15741130709648132,
0.5
],
[
0.3425886929035187,
0,
0
],
[
0.6574112772941589,
0,
0
],
[
0.5,
0.8425887227058411,
0.5
],
[
0,
0.6574112772941589,
0
],
[
0.8425887227058411,
0.5,
0.5
],
[
0.15741130709648132,
0.5,
0.5
],
[
0,
0.3425886929035187,
0
],
[
0,
0,
0
],
[
0.3304450809955597,
0.6695549488067627,
0
],
[
0.3304450809955597,
0.3304450809955597,
0
],
[
0.6695549488067627,
0.6695549488067627,
0
],
[
0.6695549488067627,
0.3304450809955597,
0
],
[
0.5,
0.5,
0.5
],
[
0.8304450511932373,
0.1695549190044403,
0.5
],
[
0.8304450511932373,
0.8304450511932373,
0.5
],
[
0.1695549190044403,
0.1695549190044403,
0.5
],
[
0.1695549190044403,
0.8304450511932373,
0.5
]
] |
{
"a": 8.774832725524902,
"b": 8.774832725524902,
"c": 3.1861164569854736,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
V4Zn5
|
hard_negative
| false
| null | 0
| 0
| -0.07321
| true
|
[
"metallic"
] | null |
mp-30886
|
[
"Zn",
"Y"
] |
[
39,
39,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.7171617746353149,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.8549445271492004,
0.5
],
[
0.35494449734687805,
0,
0
],
[
0.6450554728507996,
0,
0
],
[
0.5,
0.14505548775196075,
0.5
],
[
0.5,
0.28283822536468506,
0
],
[
0.7828382253646851,
0,
0.5
],
[
0.21716177463531494,
0,
0.5
],
[
0,
0.21716177463531494,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0.35494449734687805,
0
],
[
0.8549445271492004,
0.5,
0.5
],
[
0.14505548775196075,
0.5,
0.5
],
[
0,
0.6450554728507996,
0
],
[
0,
0.7828382253646851,
0.5
],
[
0.28283822536468506,
0.5,
0
],
[
0.7171617746353149,
0.5,
0
]
] |
{
"a": 8.797183990478516,
"b": 8.797183990478516,
"c": 5.074984073638916,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YZn12
|
hard_negative
| false
| null | 0
| 0
| -0.204928
| true
|
[
"metallic"
] | null |
mp-31138
|
[
"Mn",
"Pd"
] |
[
25,
25,
25,
25,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
[
0.5,
0.5,
0.6237443089485168
],
[
0,
0,
0.8762556910514832
],
[
0,
0,
0.12374428659677505
],
[
0.5,
0.5,
0.37625572085380554
],
[
0.5,
0.5,
0.8745741844177246
],
[
0,
0,
0.6254258155822754
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0.3745741844177246
],
[
0.5,
0.5,
0.12542583048343658
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
]
] |
{
"a": 3.921447277069092,
"b": 3.921447277069092,
"c": 15.564825057983398,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MnPd3
|
hard_negative
| false
| null | 0
| 0
| -0.228938
| true
|
[
"metallic"
] | null |
mp-31178
|
[
"Al",
"Dy"
] |
[
66,
66,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 4.186617851257324,
"b": 4.186617851257324,
"c": 9.187984466552734,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
DyAl3
|
hard_negative
| false
| null | 0
| 0.143227
| -0.337334
| true
|
[
"metallic"
] | null |
mp-31221
|
[
"Mn",
"Th"
] |
[
90,
90,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.36754700541496277,
0,
0
],
[
0.5,
0.13245299458503723,
0.5
],
[
0.5,
0.8675469756126404,
0.5
],
[
0.6324530243873596,
0,
0
],
[
0.767516016960144,
0,
0.5
],
[
0.5,
0.732483983039856,
0
],
[
0.5,
0.26751598715782166,
0
],
[
0.23248399794101715,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.8675469756126404,
0.5,
0.5
],
[
0,
0.6324530243873596,
0
],
[
0,
0.36754700541496277,
0
],
[
0.13245299458503723,
0.5,
0.5
],
[
0.26751598715782166,
0.5,
0
],
[
0,
0.23248399794101715,
0.5
],
[
0,
0.767516016960144,
0.5
],
[
0.732483983039856,
0.5,
0
]
] |
{
"a": 8.386903762817383,
"b": 8.386903762817383,
"c": 4.716340065002441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ThMn12
|
hard_negative
| false
| null | 0
| 0.007973
| 0.007973
| true
|
[
"metallic"
] | null |
mp-313
|
[
"C",
"Y"
] |
[
39,
39,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.10468845814466476
],
[
0,
0,
0.39531153440475464
],
[
0,
0,
0.6046884655952454
],
[
0.5,
0.5,
0.8953115344047546
]
] |
{
"a": 3.6736960411071777,
"b": 3.6736960411071777,
"c": 6.186123847961426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YC2
|
hard_negative
| false
| null | 0
| 0.068716
| -0.172125
| true
|
[
"metallic"
] | null |
mp-31379
|
[
"Zr",
"Sb"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.8224153518676758
],
[
0,
0,
0.6775846481323242
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.3224153518676758
],
[
0.5,
0.5,
0.17758464813232422
],
[
0.5,
0.5,
0.6383443474769592
],
[
0,
0,
0.8616556525230408
],
[
0,
0,
0.13834434747695923
],
[
0.5,
0.5,
0.36165565252304077
]
] |
{
"a": 4.132190704345703,
"b": 4.132190704345703,
"c": 15.974879264831543,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zr2Sb
|
hard_negative
| false
| null | 0
| 0
| -0.741362
| true
|
[
"metallic"
] | null |
mp-3217237
|
[
"Mg",
"Yb"
] |
[
70,
70,
70,
70,
12,
12
] | 6
| 2
|
[
[
0.5,
0.5,
0.16252635419368744
],
[
0,
0,
0.33747363090515137
],
[
0,
0,
0.6625263690948486
],
[
0.5,
0.5,
0.8374736309051514
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5257441997528076,
"b": 3.5257441997528076,
"c": 13.271016120910645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Yb2Mg
|
hard_negative
| false
| null | 0
| 0.007225
| -0.054725
| true
|
[
"metallic"
] | null |
mp-323
|
[
"F",
"La"
] |
[
57,
57,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.882211923599243,
"b": 3.882211923599243,
"c": 6.669620037078857,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LaF3
|
general_inorganic
| false
| null | 4.816
| 0.172047
| -4.336221
| false
|
[
"halide"
] | null |
mp-32565
|
[
"H",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26
| 2
|
[
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.24754999577999115
],
[
0,
0,
0.25245001912117004
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.7475500106811523
],
[
0.5,
0.5,
0.7524499893188477
],
[
0.24238517880439758,
0.75761479139328,
0.1274140626192093
],
[
0.75761479139328,
0.24238517880439758,
0.1274140626192093
],
[
0.74238520860672,
0.2576148211956024,
0.3725859224796295
],
[
0.74238520860672,
0.74238520860672,
0.3725859224796295
],
[
0.24238517880439758,
0.24238517880439758,
0.1274140626192093
],
[
0.5,
0.5,
0
],
[
0.2576148211956024,
0.74238520860672,
0.3725859224796295
],
[
0.2576148211956024,
0.2576148211956024,
0.3725859224796295
],
[
0.75761479139328,
0.75761479139328,
0.1274140626192093
],
[
0.74238520860672,
0.2576148211956024,
0.6274140477180481
],
[
0.2576148211956024,
0.74238520860672,
0.6274140477180481
],
[
0.24238517880439758,
0.75761479139328,
0.8725859522819519
],
[
0.24238517880439758,
0.24238517880439758,
0.8725859522819519
],
[
0.74238520860672,
0.74238520860672,
0.6274140477180481
],
[
0,
0,
0.5
],
[
0.75761479139328,
0.24238517880439758,
0.8725859522819519
],
[
0.75761479139328,
0.75761479139328,
0.8725859522819519
],
[
0.2576148211956024,
0.2576148211956024,
0.6274140477180481
]
] |
{
"a": 5.197312831878662,
"b": 5.197312831878662,
"c": 10.444567680358887,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Tb4H9
|
hard_negative
| false
| null | 0
| 0.003157
| -0.773125
| true
|
[
"metallic"
] | null |
mp-32994
|
[
"N",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7
] | 14
| 2
|
[
[
0.5,
0.5,
0.7601633071899414
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.2398366928100586
],
[
0,
0,
0.2601633071899414
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.7398366928100586
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.500342845916748,
"b": 4.500342845916748,
"c": 9.07502269744873,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hf4N3
|
hard_negative
| false
| null | 0
| 0.067139
| -1.701732
| true
|
[
"metallic"
] | null |
mp-3346969
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
12,
12
] | 6
| 2
|
[
[
0.5,
0.5,
0.35247206687927246
],
[
0,
0,
0.14752794802188873
],
[
0,
0,
0.8524720668792725
],
[
0.5,
0.5,
0.6475279331207275
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.8852171897888184,
"b": 3.8852171897888184,
"c": 14.068599700927734,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ca2Mg
|
hard_negative
| false
| null | 0
| 0.015505
| -0.043244
| true
|
[
"metallic"
] | null |
mp-335
|
[
"Ga",
"Ba"
] |
[
56,
56,
31,
31,
31,
31,
31,
31,
31,
31
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6221225261688232
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.8778774738311768
],
[
0.5,
0.5,
0.12212254852056503
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.37787744402885437
]
] |
{
"a": 4.5837812423706055,
"b": 4.5837812423706055,
"c": 10.731171607971191,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BaGa4
|
hard_negative
| false
| null | 0
| 0
| -0.45105
| true
|
[
"metallic"
] | null |
mp-341
|
[
"F",
"Pb"
] |
[
82,
82,
9,
9,
9,
9,
9,
9,
9,
9
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.24815282225608826
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.25184717774391174
],
[
0,
0,
0.7481527924537659
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.7518472075462341
]
] |
{
"a": 4.293503761291504,
"b": 4.293503761291504,
"c": 7.866037845611572,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PbF4
|
general_inorganic
| false
| null | 1.9022
| 0
| -1.990905
| false
|
[
"halide"
] | null |
mp-395
|
[
"Al",
"Zr"
] |
[
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 2
|
[
[
0,
0,
0.11879204958677292
],
[
0.5,
0.5,
0.3812079429626465
],
[
0.5,
0.5,
0.6187920570373535
],
[
0,
0,
0.8812079429626465
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.3747144639492035
],
[
0.5,
0.5,
0.12528552114963531
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.8747144937515259
],
[
0,
0,
0.6252855062484741
]
] |
{
"a": 3.9950644969940186,
"b": 3.9950644969940186,
"c": 17.245471954345703,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrAl3
|
hard_negative
| false
| null | 0
| 0
| -0.530829
| true
|
[
"metallic"
] | null |
mp-454
|
[
"Na",
"Ga"
] |
[
11,
11,
31,
31,
31,
31,
31,
31,
31,
31
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0,
0.38933348655700684
],
[
0.5,
0.5,
0.11066649854183197
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.8893334865570068
],
[
0,
0,
0.6106665134429932
],
[
0,
0.5,
0.75
]
] |
{
"a": 4.193256855010986,
"b": 4.193256855010986,
"c": 11.12723445892334,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NaGa4
|
hard_negative
| false
| null | 0
| 0
| -0.138768
| true
|
[
"metallic"
] | null |
mp-536
|
[
"Zn",
"Th"
] |
[
90,
90,
30,
30,
30,
30,
30,
30,
30,
30
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6185052990913391
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.8814947009086609
],
[
0.5,
0.5,
0.11850526928901672
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.3814947307109833
]
] |
{
"a": 4.255807876586914,
"b": 4.255807876586914,
"c": 10.220154762268066,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ThZn4
|
hard_negative
| false
| null | 0
| 0
| -0.324966
| true
|
[
"metallic"
] | null |
mp-541840
|
[
"C",
"Dy"
] |
[
66,
66,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8952581286430359
],
[
0,
0,
0.6047418713569641
],
[
0,
0,
0.3952581584453583
],
[
0.5,
0.5,
0.10474184900522232
]
] |
{
"a": 3.658792018890381,
"b": 3.658792018890381,
"c": 6.184823036193848,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
DyC2
|
hard_negative
| false
| null | 0
| 0.053986
| -0.370023
| true
|
[
"metallic"
] | null |
mp-542293
|
[
"Ba",
"Bi"
] |
[
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,
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,
83,
83,
83,
83,
83,
83,
83,
83
] | 84
| 2
|
[
[
0.7509369850158691,
0.5,
0.691299557685852
],
[
0.5,
0.7509369850158691,
0.691299557685852
],
[
0.5,
0.24906300008296967,
0.691299557685852
],
[
0.25093701481819153,
0,
0.808700442314148
],
[
0.7490630149841309,
0,
0.808700442314148
],
[
0,
0.25093701481819153,
0.808700442314148
],
[
0,
0.7490630149841309,
0.808700442314148
],
[
0.24906300008296967,
0.5,
0.691299557685852
],
[
0.5,
0.5,
0.8468782305717468
],
[
0,
0,
0.6531217694282532
],
[
0,
0.6703389883041382,
0.6046746373176575
],
[
0.32966098189353943,
0,
0.6046746373176575
],
[
0.6703389883041382,
0,
0.6046746373176575
],
[
0.5,
0.8296610116958618,
0.8953253626823425
],
[
0.5,
0.17033900320529938,
0.8953253626823425
],
[
0.17033900320529938,
0.5,
0.8953253626823425
],
[
0.8296610116958618,
0.5,
0.8953253626823425
],
[
0,
0.32966098189353943,
0.6046746373176575
],
[
0.16791799664497375,
0.16791799664497375,
0
],
[
0.33208200335502625,
0.6679180264472961,
0.5
],
[
0.6679180264472961,
0.33208200335502625,
0.5
],
[
0.33208200335502625,
0.33208200335502625,
0.5
],
[
0.25093701481819153,
0,
0.19129954278469086
],
[
0,
0.25093701481819153,
0.19129954278469086
],
[
0,
0.7490630149841309,
0.19129954278469086
],
[
0.7509369850158691,
0.5,
0.30870047211647034
],
[
0.24906300008296967,
0.5,
0.30870047211647034
],
[
0.5,
0.7509369850158691,
0.30870047211647034
],
[
0.5,
0.24906300008296967,
0.30870047211647034
],
[
0.7490630149841309,
0,
0.19129954278469086
],
[
0,
0,
0.3468782603740692
],
[
0.5,
0.5,
0.1531217396259308
],
[
0.5,
0.17033900320529938,
0.10467461496591568
],
[
0.8296610116958618,
0.5,
0.10467461496591568
],
[
0.17033900320529938,
0.5,
0.10467461496591568
],
[
0,
0.32966098189353943,
0.3953253924846649
],
[
0,
0.6703389883041382,
0.3953253924846649
],
[
0.6703389883041382,
0,
0.3953253924846649
],
[
0.32966098189353943,
0,
0.3953253924846649
],
[
0.5,
0.8296610116958618,
0.10467461496591568
],
[
0.6679180264472961,
0.6679180264472961,
0.5
],
[
0.8320819735527039,
0.16791799664497375,
0
],
[
0.16791799664497375,
0.8320819735527039,
0
],
[
0.8320819735527039,
0.8320819735527039,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.6171690821647644
],
[
0,
0,
0.8828309178352356
],
[
0.7108131647109985,
0.7108131647109985,
0.8192658424377441
],
[
0.28918683528900146,
0.7108131647109985,
0.8192658424377441
],
[
0.7108131647109985,
0.28918683528900146,
0.8192658424377441
],
[
0.21081314980983734,
0.7891868352890015,
0.6807341575622559
],
[
0.7891868352890015,
0.21081314980983734,
0.6807341575622559
],
[
0.21081314980983734,
0.21081314980983734,
0.6807341575622559
],
[
0.7891868352890015,
0.7891868352890015,
0.6807341575622559
],
[
0.28918683528900146,
0.28918683528900146,
0.8192658424377441
],
[
0.36021286249160767,
0,
0
],
[
0,
0.36021286249160767,
0
],
[
0.5,
0.13978712260723114,
0.5
],
[
0.13978712260723114,
0.5,
0.5
],
[
0.1190030574798584,
0.1190030574798584,
0.5
],
[
0.3809969425201416,
0.6190030574798584,
0
],
[
0.6190030574798584,
0.3809969425201416,
0
],
[
0.3809969425201416,
0.3809969425201416,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.1171690821647644
],
[
0.5,
0.5,
0.3828309178352356
],
[
0.21081314980983734,
0.21081314980983734,
0.31926584243774414
],
[
0.7891868352890015,
0.21081314980983734,
0.31926584243774414
],
[
0.21081314980983734,
0.7891868352890015,
0.31926584243774414
],
[
0.7108131647109985,
0.28918683528900146,
0.18073417246341705
],
[
0.28918683528900146,
0.7108131647109985,
0.18073417246341705
],
[
0.7108131647109985,
0.7108131647109985,
0.18073417246341705
],
[
0.28918683528900146,
0.28918683528900146,
0.18073417246341705
],
[
0.7891868352890015,
0.7891868352890015,
0.31926584243774414
],
[
0.8602128624916077,
0.5,
0.5
],
[
0.5,
0.8602128624916077,
0.5
],
[
0,
0.6397871375083923,
0
],
[
0.6397871375083923,
0,
0
],
[
0.6190030574798584,
0.6190030574798584,
0
],
[
0.8809969425201416,
0.1190030574798584,
0.5
],
[
0.1190030574798584,
0.8809969425201416,
0.5
],
[
0.8809969425201416,
0.8809969425201416,
0.5
]
] |
{
"a": 13.405797004699707,
"b": 13.405797004699707,
"c": 19.91221046447754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ba11Bi10
|
hard_negative
| false
| null | 0
| 0
| -0.890441
| true
|
[
"metallic"
] | null |
mp-542595
|
[
"Ge",
"W"
] |
[
32,
32,
32,
32,
74,
74
] | 6
| 2
|
[
[
0,
0,
0.33758971095085144
],
[
0.5,
0.5,
0.16241028904914856
],
[
0.5,
0.5,
0.837589681148529
],
[
0,
0,
0.662410318851471
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.3245835304260254,
"b": 3.3245835304260254,
"c": 8.177596092224121,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ge2W
|
hard_negative
| false
| null | 0
| 0.126662
| 0.126662
| true
|
[
"metallic"
] | null |
mp-542915
|
[
"Al",
"Ti"
] |
[
22,
22,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] |
{
"a": 3.822213649749756,
"b": 3.822213649749756,
"c": 8.5613374710083,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TiAl3
|
hard_negative
| false
| null | 0
| 0
| -0.43389
| true
|
[
"metallic"
] | null |
mp-555
|
[
"N",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
7,
7
] | 18
| 2
|
[
[
0.5,
0,
0.25
],
[
0,
0,
0.2986127734184265
],
[
0,
0,
0.7013872265815735
],
[
0.7410681843757629,
0.7410681843757629,
0.5
],
[
0.25893181562423706,
0.7410681843757629,
0.5
],
[
0.7410681843757629,
0.25893181562423706,
0.5
],
[
0.7589318156242371,
0.7589318156242371,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.7986127734184265
],
[
0.5,
0.5,
0.2013872265815735
],
[
0.24106816947460175,
0.24106816947460175,
0
],
[
0.7589318156242371,
0.24106816947460175,
0
],
[
0.24106816947460175,
0.7589318156242371,
0
],
[
0.25893181562423706,
0.25893181562423706,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.708379745483398,
"b": 5.708379745483398,
"c": 6.1858720779418945,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Fe8N
|
hard_negative
| false
| null | 0
| 0.001092
| -0.069032
| true
|
[
"metallic"
] | null |
mp-555211
|
[
"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
|
[
[
0.6092711091041565,
0.10927113145589828,
0.75
],
[
0.6092711091041565,
0.10927113145589828,
0.25
],
[
0.2656424939632416,
0.8892588019371033,
0
],
[
0.38925880193710327,
0.23435752093791962,
0.5
],
[
0.6092711091041565,
0.8907288908958435,
0.75
],
[
0.3907288610935211,
0.8907288908958435,
0.25
],
[
0.38925880193710327,
0.7656424641609192,
0.5
],
[
0.7343575358390808,
0.11074119806289673,
0
],
[
0.7343575358390808,
0.8892588019371033,
0
],
[
0.3907288610935211,
0.8907288908958435,
0.75
],
[
0.6092711091041565,
0.8907288908958435,
0.25
],
[
0.6107411980628967,
0.7656424641609192,
0.5
],
[
0.6107411980628967,
0.23435752093791962,
0.5
],
[
0.3907288610935211,
0.10927113145589828,
0.75
],
[
0.3907288610935211,
0.10927113145589828,
0.25
],
[
0.2656424939632416,
0.11074119806289673,
0
],
[
0.10927113145589828,
0.6092711091041565,
0.25
],
[
0.10927113145589828,
0.6092711091041565,
0.75
],
[
0.7656424641609192,
0.38925880193710327,
0.5
],
[
0.8892588019371033,
0.7343575358390808,
0
],
[
0.10927113145589828,
0.3907288610935211,
0.25
],
[
0.8907288908958435,
0.3907288610935211,
0.75
],
[
0.8892588019371033,
0.2656424939632416,
0
],
[
0.23435752093791962,
0.6107411980628967,
0.5
],
[
0.23435752093791962,
0.38925880193710327,
0.5
],
[
0.8907288908958435,
0.3907288610935211,
0.25
],
[
0.10927113145589828,
0.3907288610935211,
0.75
],
[
0.11074119806289673,
0.2656424939632416,
0
],
[
0.11074119806289673,
0.7343575358390808,
0
],
[
0.8907288908958435,
0.6092711091041565,
0.25
],
[
0.8907288908958435,
0.6092711091041565,
0.75
],
[
0.7656424641609192,
0.6107411980628967,
0.5
],
[
0.5,
0.7408816814422607,
0.5
],
[
0.32589641213417053,
0.8625272512435913,
0.12782515585422516
],
[
0.6255835294723511,
0,
0.711276113986969
],
[
0.3744165003299713,
0,
0.2887238562107086
],
[
0.6374727487564087,
0.17410358786582947,
0.627825140953064
],
[
0.168585866689682,
0.8314141631126404,
0
],
[
0.3625272512435913,
0.17410358786582947,
0.37217485904693604
],
[
0.6741036176681519,
0.1374727338552475,
0.12782515585422516
],
[
0.6255835294723511,
0,
0.2887238562107086
],
[
0.3625272512435913,
0.8258963823318481,
0.627825140953064
],
[
0.6374727487564087,
0.8258963823318481,
0.37217485904693604
],
[
0.32589641213417053,
0.8625272512435913,
0.872174859046936
],
[
0.24088169634342194,
0,
0
],
[
0.5,
0.25911831855773926,
0.5
],
[
0.5,
0.8744164705276489,
0.788723886013031
],
[
0.6374727487564087,
0.17410358786582947,
0.37217485904693604
],
[
0.5,
0.8744164705276489,
0.2112761288881302
],
[
0.331414133310318,
0.6685858368873596,
0.5
],
[
0.32589641213417053,
0.1374727338552475,
0.872174859046936
],
[
0.6741036176681519,
0.8625272512435913,
0.12782515585422516
],
[
0.7591183185577393,
0,
0
],
[
0.331414133310318,
0.331414133310318,
0.5
],
[
0.6741036176681519,
0.1374727338552475,
0.872174859046936
],
[
0.5,
0.12558351457118988,
0.2112761288881302
],
[
0.6374727487564087,
0.8258963823318481,
0.627825140953064
],
[
0.6741036176681519,
0.8625272512435913,
0.872174859046936
],
[
0.3625272512435913,
0.17410358786582947,
0.627825140953064
],
[
0.3625272512435913,
0.8258963823318481,
0.37217485904693604
],
[
0.32589641213417053,
0.1374727338552475,
0.12782515585422516
],
[
0.168585866689682,
0.168585866689682,
0
],
[
0.3744165003299713,
0,
0.711276113986969
],
[
0.5,
0.12558351457118988,
0.788723886013031
],
[
0,
0.24088169634342194,
0
],
[
0.8258963823318481,
0.3625272512435913,
0.627825140953064
],
[
0.12558351457118988,
0.5,
0.2112761288881302
],
[
0.8744164705276489,
0.5,
0.788723886013031
],
[
0.1374727338552475,
0.6741036176681519,
0.12782515585422516
],
[
0.6685858368873596,
0.331414133310318,
0.5
],
[
0.8625272512435913,
0.6741036176681519,
0.872174859046936
],
[
0.17410358786582947,
0.6374727487564087,
0.627825140953064
],
[
0.12558351457118988,
0.5,
0.788723886013031
],
[
0.8625272512435913,
0.32589641213417053,
0.12782515585422516
],
[
0.1374727338552475,
0.32589641213417053,
0.872174859046936
],
[
0.8258963823318481,
0.3625272512435913,
0.37217485904693604
],
[
0.7408816814422607,
0.5,
0.5
],
[
0,
0.7591183185577393,
0
],
[
0,
0.3744165003299713,
0.2887238562107086
],
[
0.1374727338552475,
0.6741036176681519,
0.872174859046936
],
[
0,
0.3744165003299713,
0.711276113986969
],
[
0.8314141631126404,
0.168585866689682,
0
],
[
0.8258963823318481,
0.6374727487564087,
0.37217485904693604
],
[
0.17410358786582947,
0.3625272512435913,
0.627825140953064
],
[
0.25911831855773926,
0.5,
0.5
],
[
0.8314141631126404,
0.8314141631126404,
0
],
[
0.17410358786582947,
0.6374727487564087,
0.37217485904693604
],
[
0,
0.6255835294723511,
0.711276113986969
],
[
0.1374727338552475,
0.32589641213417053,
0.12782515585422516
],
[
0.17410358786582947,
0.3625272512435913,
0.37217485904693604
],
[
0.8625272512435913,
0.6741036176681519,
0.12782515585422516
],
[
0.8625272512435913,
0.32589641213417053,
0.872174859046936
],
[
0.8258963823318481,
0.6374727487564087,
0.627825140953064
],
[
0.6685858368873596,
0.6685858368873596,
0.5
],
[
0.8744164705276489,
0.5,
0.2112761288881302
],
[
0,
0.6255835294723511,
0.2887238562107086
]
] |
{
"a": 14.179970741271973,
"b": 14.179970741271973,
"c": 10.258018493652344,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SiO2
|
general_inorganic
| false
| null | 5.6913
| 0.019636
| -3.253196
| false
|
[
"oxide",
"silicate"
] | null |
mp-556048
|
[
"O",
"Nb"
] |
[
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,
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
] | 112
| 2
|
[
[
0.26647108793258667,
0.8648397922515869,
0
],
[
0.5,
0.36844849586486816,
0.5
],
[
0.5,
0.9007710218429565,
0.5
],
[
0.40077105164527893,
0,
0
],
[
0.3648397922515869,
0.23352892696857452,
0.5
],
[
0.5992289781570435,
0,
0
],
[
0.6351602077484131,
0.7664710879325867,
0.5
],
[
0.13155148923397064,
0,
0
],
[
0.5,
0.6315515041351318,
0.5
],
[
0.8684484958648682,
0,
0
],
[
0.3648397922515869,
0.7664710879325867,
0.5
],
[
0.5,
0.09922896325588226,
0.5
],
[
0.7335289120674133,
0.8648397922515869,
0
],
[
0.7335289120674133,
0.13516020774841309,
0
],
[
0.26647108793258667,
0.13516020774841309,
0
],
[
0.6351602077484131,
0.23352892696857452,
0.5
],
[
0.7664710879325867,
0.3648397922515869,
0.5
],
[
0,
0.8684484958648682,
0
],
[
0,
0.40077105164527893,
0
],
[
0.9007710218429565,
0.5,
0.5
],
[
0.8648397922515869,
0.7335289120674133,
0
],
[
0.09922896325588226,
0.5,
0.5
],
[
0.13516020774841309,
0.26647108793258667,
0
],
[
0.6315515041351318,
0.5,
0.5
],
[
0,
0.13155148923397064,
0
],
[
0.36844849586486816,
0.5,
0.5
],
[
0.8648397922515869,
0.26647108793258667,
0
],
[
0,
0.5992289781570435,
0
],
[
0.23352892696857452,
0.3648397922515869,
0.5
],
[
0.23352892696857452,
0.6351602077484131,
0.5
],
[
0.7664710879325867,
0.6351602077484131,
0.5
],
[
0.13516020774841309,
0.7335289120674133,
0
],
[
0.5691434741020203,
0.2902362048625946,
0.5
],
[
0.7064983248710632,
0.7064983248710632,
0.5
],
[
0.4308565557003021,
0.7097638249397278,
0.5
],
[
0.3514159619808197,
0.7900184392929077,
0
],
[
0.7935016751289368,
0.7935016751289368,
0
],
[
0.7902361750602722,
0.06914345175027847,
0
],
[
0.2097637951374054,
0.9308565258979797,
0
],
[
0.2900184690952301,
0.8514159321784973,
0.5
],
[
0.7099815607070923,
0.8514159321784973,
0.5
],
[
0.9301885962486267,
0.06981141865253448,
0
],
[
0.5,
0.6449753642082214,
0
],
[
0.5698114037513733,
0.5698114037513733,
0.5
],
[
0.43105268478393555,
0.8476605415344238,
0.5
],
[
0.5,
0.0660550594329834,
0
],
[
0.7064983248710632,
0.29350170493125916,
0.5
],
[
0.9301885962486267,
0.9301885962486267,
0
],
[
0.5,
0.35502466559410095,
0
],
[
0.43105268478393555,
0.15233947336673737,
0.5
],
[
0.6485840678215027,
0.7900184392929077,
0
],
[
0.2900184690952301,
0.1485840380191803,
0.5
],
[
0.14497533440589905,
0,
0.5
],
[
0.34766054153442383,
0.9310526847839355,
0
],
[
0.5689473152160645,
0.15233947336673737,
0.5
],
[
0.6523394584655762,
0.06894732266664505,
0
],
[
0.4339449405670166,
0,
0.5
],
[
0.5689473152160645,
0.8476605415344238,
0.5
],
[
0.5698114037513733,
0.4301885962486267,
0.5
],
[
0.4308565557003021,
0.2902362048625946,
0.5
],
[
0.3514159619808197,
0.2099815309047699,
0
],
[
0.7902361750602722,
0.9308565258979797,
0
],
[
0.5,
0.9339449405670166,
0
],
[
0.5691434741020203,
0.7097638249397278,
0.5
],
[
0.6523394584655762,
0.9310526847839355,
0
],
[
0.7935016751289368,
0.20649830996990204,
0
],
[
0.7099815607070923,
0.1485840380191803,
0.5
],
[
0.5660550594329834,
0,
0.5
],
[
0.2097637951374054,
0.06914345175027847,
0
],
[
0.34766054153442383,
0.06894732266664505,
0
],
[
0.6485840678215027,
0.2099815309047699,
0
],
[
0.8550246357917786,
0,
0.5
],
[
0.06914345175027847,
0.7902361750602722,
0
],
[
0.20649830996990204,
0.20649830996990204,
0
],
[
0.9308565258979797,
0.2097637951374054,
0
],
[
0.8514159321784973,
0.2900184690952301,
0.5
],
[
0.29350170493125916,
0.29350170493125916,
0.5
],
[
0.2902362048625946,
0.5691434741020203,
0.5
],
[
0.7097638249397278,
0.4308565557003021,
0.5
],
[
0.7900184392929077,
0.3514159619808197,
0
],
[
0.2099815309047699,
0.3514159619808197,
0
],
[
0.4301885962486267,
0.5698114037513733,
0.5
],
[
0,
0.14497533440589905,
0.5
],
[
0.06981141865253448,
0.06981141865253448,
0
],
[
0.9310526847839355,
0.34766054153442383,
0
],
[
0,
0.5660550594329834,
0.5
],
[
0.20649830996990204,
0.7935016751289368,
0
],
[
0.4301885962486267,
0.4301885962486267,
0.5
],
[
0,
0.8550246357917786,
0.5
],
[
0.9310526847839355,
0.6523394584655762,
0
],
[
0.1485840380191803,
0.2900184690952301,
0.5
],
[
0.7900184392929077,
0.6485840678215027,
0
],
[
0.6449753642082214,
0.5,
0
],
[
0.8476605415344238,
0.43105268478393555,
0.5
],
[
0.06894732266664505,
0.6523394584655762,
0
],
[
0.15233947336673737,
0.5689473152160645,
0.5
],
[
0.9339449405670166,
0.5,
0
],
[
0.06894732266664505,
0.34766054153442383,
0
],
[
0.06981141865253448,
0.9301885962486267,
0
],
[
0.9308565258979797,
0.7902361750602722,
0
],
[
0.8514159321784973,
0.7099815607070923,
0.5
],
[
0.2902362048625946,
0.4308565557003021,
0.5
],
[
0,
0.4339449405670166,
0.5
],
[
0.06914345175027847,
0.2097637951374054,
0
],
[
0.15233947336673737,
0.43105268478393555,
0.5
],
[
0.29350170493125916,
0.7064983248710632,
0.5
],
[
0.2099815309047699,
0.6485840678215027,
0
],
[
0.0660550594329834,
0.5,
0
],
[
0.7097638249397278,
0.5691434741020203,
0.5
],
[
0.8476605415344238,
0.5689473152160645,
0.5
],
[
0.1485840380191803,
0.7099815607070923,
0.5
],
[
0.35502466559410095,
0.5,
0
]
] |
{
"a": 20.626956939697266,
"b": 20.626956939697266,
"c": 3.8405778408050537,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Nb2O5
|
general_inorganic
| false
| null | 1.5566
| 0.006535
| -3.027671
| false
|
[
"oxide"
] | null |
mp-560
|
[
"Tm",
"Au"
] |
[
69,
69,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.66462641954422
],
[
0.5,
0.5,
0.83537358045578
],
[
0.5,
0.5,
0.16462640464305878
],
[
0,
0,
0.3353736102581024
]
] |
{
"a": 3.6692957878112793,
"b": 3.6692957878112793,
"c": 8.93964958190918,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TmAu2
|
hard_negative
| false
| null | 0
| 0
| -0.973589
| true
|
[
"metallic"
] | null |
mp-567842
|
[
"Be",
"Ta"
] |
[
73,
73,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.14820009469985962,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.3517999053001404,
0,
0
],
[
0.5,
0.7153226137161255,
0
],
[
0.5,
0.8517999053001404,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.6482000946998596,
0,
0
],
[
0.2153226137161255,
0,
0.5
],
[
0.5,
0.2846773862838745,
0
],
[
0.25,
0.75,
0.25
],
[
0.7846773862838745,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.6482000946998596,
0
],
[
0.75,
0.75,
0.75
],
[
0.8517999053001404,
0.5,
0.5
],
[
0,
0.2153226137161255,
0.5
],
[
0,
0.3517999053001404,
0
],
[
0.75,
0.25,
0.25
],
[
0.14820009469985962,
0.5,
0.5
],
[
0.7153226137161255,
0.5,
0
],
[
0,
0.7846773862838745,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.2846773862838745,
0.5,
0
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 7.306339740753174,
"b": 7.306339740753174,
"c": 4.208473205566406,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TaBe12
|
hard_negative
| false
| null | 0
| 0
| -0.138607
| true
|
[
"metallic"
] | null |
mp-567872
|
[
"Ba",
"Bi"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
83,
83,
83,
83
] | 12
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.17997653782367706
],
[
0,
0,
0.32002344727516174
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0,
0.6799765229225159
],
[
0.5,
0.5,
0.8200234770774841
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.36589181423187256
],
[
0,
0,
0.13410818576812744
],
[
0,
0,
0.8658918142318726
],
[
0.5,
0.5,
0.6341081857681274
]
] |
{
"a": 5.354171276092529,
"b": 5.354171276092529,
"c": 19.329147338867188,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ba2Bi
|
hard_negative
| false
| null | 0
| 0.023592
| -0.772414
| true
|
[
"metallic"
] | null |
mp-568052
|
[
"K",
"Ga"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 20
| 2
|
[
[
0.5,
0.5,
0.8905634880065918
],
[
0.5,
0,
0.75
],
[
0,
0,
0.6094365119934082
],
[
0,
0.5,
0.75
],
[
0,
0,
0.3905634582042694
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.10943654179573059
],
[
0.5,
0,
0.25
],
[
0,
0.2944659888744354,
0
],
[
0.5,
0.5,
0.6385577917098999
],
[
0.2944659888744354,
0,
0
],
[
0.5,
0.20553401112556458,
0.5
],
[
0,
0,
0.8614422082901001
],
[
0.20553401112556458,
0.5,
0.5
],
[
0.5,
0.794465959072113,
0.5
],
[
0,
0,
0.1385577768087387
],
[
0.794465959072113,
0.5,
0.5
],
[
0,
0.705534040927887,
0
],
[
0.5,
0.5,
0.3614422380924225
],
[
0.705534040927887,
0,
0
]
] |
{
"a": 6.093070983886719,
"b": 6.093070983886719,
"c": 14.688737869262695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
K2Ga3
|
general_inorganic
| false
| null | 0.2107
| 0.000103
| -0.13799
| false
| null | null |
mp-568069
|
[
"Ti",
"Bi"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
83,
83,
83,
83
] | 12
| 2
|
[
[
0,
0,
0.8534404635429382
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.6465595364570618
],
[
0.5,
0.5,
0.35344043374061584
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.14655956625938416
],
[
0,
0,
0.6480030417442322
],
[
0.5,
0.5,
0.8519969582557678
],
[
0.5,
0.5,
0.14800302684307098
],
[
0,
0,
0.3519969880580902
]
] |
{
"a": 4.161203861236572,
"b": 4.161203861236572,
"c": 14.240076065063477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti2Bi
|
hard_negative
| false
| null | 0
| 0
| -0.173737
| true
|
[
"metallic"
] | null |
mp-568718
|
[
"Al",
"Hf"
] |
[
72,
72,
72,
72,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 2
|
[
[
0.5,
0.5,
0.6194337010383606
],
[
0,
0,
0.8805662989616394
],
[
0,
0,
0.1194337010383606
],
[
0.5,
0.5,
0.3805662989616394
],
[
0.5,
0.5,
0.8751116394996643
],
[
0.5,
0,
0.5
],
[
0,
0,
0.6248883605003357
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.5
],
[
0,
0,
0.3751116693019867
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.1248883381485939
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0
]
] |
{
"a": 3.9702022075653076,
"b": 3.9702022075653076,
"c": 17.086179733276367,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HfAl3
|
hard_negative
| false
| null | 0
| 0
| -0.437283
| true
|
[
"metallic"
] | null |
mp-568827
|
[
"Be",
"W"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
74,
74
] | 26
| 2
|
[
[
0.649735689163208,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.850264310836792,
0.5
],
[
0.21222881972789764,
0,
0.5
],
[
0.350264310836792,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.149735689163208,
0.5
],
[
0.5,
0.7122288346290588,
0
],
[
0.7877711653709412,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.28777116537094116,
0
],
[
0.25,
0.25,
0.25
],
[
0.149735689163208,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0,
0.350264310836792,
0
],
[
0.7122288346290588,
0.5,
0
],
[
0.850264310836792,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.649735689163208,
0
],
[
0,
0.21222881972789764,
0.5
],
[
0.28777116537094116,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.7877711653709412,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.203753471374512,
"b": 7.203753471374512,
"c": 4.200750827789307,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be12W
|
hard_negative
| false
| null | 0
| 0
| -0.104112
| true
|
[
"metallic"
] | null |
mp-568912
|
[
"Be",
"Nb"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
41,
41
] | 26
| 2
|
[
[
0.2177158147096634,
0,
0.5
],
[
0.5,
0.1478724628686905,
0.5
],
[
0.6478724479675293,
0,
0
],
[
0.3521275222301483,
0,
0
],
[
0.5,
0.2822842001914978,
0
],
[
0.25,
0.25,
0.75
],
[
0.7822842001914978,
0,
0.5
],
[
0.5,
0.8521275520324707,
0.5
],
[
0.5,
0.7177157998085022,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.7177157998085022,
0.5,
0
],
[
0,
0.6478724479675293,
0
],
[
0.1478724628686905,
0.5,
0.5
],
[
0.8521275520324707,
0.5,
0.5
],
[
0,
0.7822842001914978,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.2822842001914978,
0.5,
0
],
[
0,
0.3521275222301483,
0
],
[
0,
0.2177158147096634,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.339711666107178,
"b": 7.339711666107178,
"c": 4.200624465942383,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be12Nb
|
hard_negative
| false
| null | 0
| 0
| -0.14841
| true
|
[
"metallic"
] | null |
mp-569167
|
[
"N",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7
] | 14
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.24612200260162354
],
[
0,
0,
0.25387799739837646
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0,
0.7461220026016235
],
[
0.5,
0.5,
0.7538779973983765
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.429210186004639,
"b": 4.429210186004639,
"c": 8.711808204650879,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Nb4N3
|
hard_negative
| false
| null | 0
| 0.069399
| -1.064297
| true
|
[
"metallic"
] | null |
mp-569535
|
[
"Ca",
"Bi"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
83,
83,
83,
83
] | 12
| 2
|
[
[
0.5,
0.5,
0.17420431971549988
],
[
0.5,
0,
0
],
[
0,
0,
0.3257956802845001
],
[
0,
0.5,
0
],
[
0,
0,
0.6742043495178223
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.8257956504821777
],
[
0.5,
0,
0.5
],
[
0,
0,
0.13625475764274597
],
[
0.5,
0.5,
0.36374524235725403
],
[
0.5,
0.5,
0.6362547874450684
],
[
0,
0,
0.8637452125549316
]
] |
{
"a": 4.851072788238525,
"b": 4.851072788238525,
"c": 17.015331268310547,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ca2Bi
|
hard_negative
| false
| null | 0
| 0
| -0.907907
| true
|
[
"metallic"
] | null |
mp-570179
|
[
"Tb",
"Au"
] |
[
65,
65,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6650784611701965
],
[
0.5,
0.5,
0.8349215388298035
],
[
0.5,
0.5,
0.16507847607135773
],
[
0,
0,
0.33492153882980347
]
] |
{
"a": 3.7358293533325195,
"b": 3.7358293533325195,
"c": 9.022114753723145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TbAu2
|
hard_negative
| false
| null | 0
| 0
| -0.857513
| true
|
[
"metallic"
] | null |
mp-570197
|
[
"Pd",
"Bi"
] |
[
83,
83,
83,
83,
46,
46
] | 6
| 2
|
[
[
0.5,
0.5,
0.13231761753559113
],
[
0,
0,
0.3676823675632477
],
[
0,
0,
0.6323176026344299
],
[
0.5,
0.5,
0.8676823973655701
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.38667893409729,
"b": 3.38667893409729,
"c": 13.246942520141602,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Bi2Pd
|
hard_negative
| false
| null | 0
| 0.049873
| -0.149766
| true
|
[
"metallic"
] | null |
mp-570286
|
[
"Se",
"Bi"
] |
[
83,
83,
83,
83,
34,
34,
34,
34
] | 8
| 2
|
[
[
0.5,
0.5,
0.1840900033712387
],
[
0,
0,
0.3159100115299225
],
[
0,
0,
0.6840900182723999
],
[
0.5,
0.5,
0.8159099817276001
],
[
0.5,
0.5,
0.3003920018672943
],
[
0,
0,
0.1996079981327057
],
[
0,
0,
0.8003919720649719
],
[
0.5,
0.5,
0.6996080279350281
]
] |
{
"a": 4.235397815704346,
"b": 4.235397815704346,
"c": 25.39835548400879,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BiSe
|
hard_negative
| false
| null | 0
| 0.267049
| -0.094682
| true
|
[
"metallic"
] | null |
mp-570491
|
[
"Ni",
"Ta"
] |
[
73,
73,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 3.6045050621032715,
"b": 3.6045050621032715,
"c": 7.409088611602783,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TaNi3
|
hard_negative
| false
| null | 0
| 0.000261
| -0.326828
| true
|
[
"metallic"
] | null |
mp-570578
|
[
"Zr",
"In"
] |
[
40,
40,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.263031482696533,
"b": 4.263031482696533,
"c": 9.870218276977539,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrIn3
|
hard_negative
| false
| null | 0
| 0
| -0.329676
| true
|
[
"metallic"
] | null |
mp-571030
|
[
"Pd",
"Tl"
] |
[
81,
81,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] |
{
"a": 4.180721759796143,
"b": 4.180721759796143,
"c": 7.592310428619385,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TlPd3
|
hard_negative
| false
| null | 0
| 0.005581
| -0.231511
| true
|
[
"metallic"
] | null |
mp-571438
|
[
"Be",
"V"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
23,
23
] | 26
| 2
|
[
[
0.787800133228302,
0,
0.5
],
[
0.5,
0.15151400864124298,
0.5
],
[
0.3484859764575958,
0,
0
],
[
0.6515139937400818,
0,
0
],
[
0.5,
0.287800133228302,
0
],
[
0.25,
0.75,
0.75
],
[
0.212199866771698,
0,
0.5
],
[
0.5,
0.8484860062599182,
0.5
],
[
0.5,
0.712199866771698,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.287800133228302,
0.5,
0
],
[
0,
0.6515139937400818,
0
],
[
0.8484860062599182,
0.5,
0.5
],
[
0.15151400864124298,
0.5,
0.5
],
[
0,
0.787800133228302,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.712199866771698,
0.5,
0
],
[
0,
0.3484859764575958,
0
],
[
0,
0.212199866771698,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.220385551452637,
"b": 7.220385551452637,
"c": 4.145260334014893,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be12V
|
hard_negative
| false
| null | 0
| 0
| -0.102487
| true
|
[
"metallic"
] | null |
mp-571505
|
[
"Rb",
"In"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 20
| 2
|
[
[
0.5,
0.5,
0.10980250686407089
],
[
0,
0,
0.3901974856853485
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.6098024845123291
],
[
0.5,
0.5,
0.8901975154876709
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0.7045553922653198,
0
],
[
0.5,
0.5,
0.35296139121055603
],
[
0,
0,
0.14703860878944397
],
[
0.7045553922653198,
0,
0
],
[
0,
0.2954446077346802,
0
],
[
0.2954446077346802,
0,
0
],
[
0.5,
0.20455537736415863,
0.5
],
[
0,
0,
0.8529613614082336
],
[
0.5,
0.5,
0.6470386385917664
],
[
0.20455537736415863,
0.5,
0.5
],
[
0.5,
0.7954446077346802,
0.5
],
[
0.7954446077346802,
0.5,
0.5
]
] |
{
"a": 6.915656566619873,
"b": 6.915656566619873,
"c": 15.934120178222656,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Rb2In3
|
hard_negative
| false
| null | 0
| 0.005628
| -0.124513
| true
|
[
"metallic"
] | null |
mp-571622
|
[
"Be",
"Pt"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
78,
78
] | 26
| 2
|
[
[
0.3483020067214966,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.8483020067214966,
0.5
],
[
0.775189995765686,
0,
0.5
],
[
0.6516979932785034,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.15169799327850342,
0.5
],
[
0.5,
0.724810004234314,
0
],
[
0.22481000423431396,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.27518999576568604,
0
],
[
0.75,
0.25,
0.25
],
[
0.8483020067214966,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.3483020067214966,
0
],
[
0.27518999576568604,
0.5,
0
],
[
0.15169799327850342,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0,
0.6516979932785034,
0
],
[
0,
0.22481000423431396,
0.5
],
[
0.724810004234314,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.775189995765686,
0.5
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.254417896270752,
"b": 7.254417896270752,
"c": 4.1709699630737305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be12Pt
|
hard_negative
| false
| null | 0
| 0.118756
| -0.094288
| true
|
[
"metallic"
] | null |
mp-582799
|
[
"Al",
"Eu"
] |
[
63,
63,
13,
13,
13,
13,
13,
13,
13,
13
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.11421813815832138
],
[
0,
0,
0.385781854391098
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.6142181158065796
],
[
0.5,
0.5,
0.8857818841934204
]
] |
{
"a": 4.335872173309326,
"b": 4.335872173309326,
"c": 11.19192123413086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
EuAl4
|
hard_negative
| false
| null | 0
| 0
| -0.318779
| true
|
[
"metallic"
] | null |
mp-600003
|
[
"O",
"Si"
] |
[
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
] | 48
| 2
|
[
[
0.21021096408367157,
0.3813018500804901,
0
],
[
0.8813018202781677,
0.2897890508174896,
0.5
],
[
0.11869814991950989,
0.7102109789848328,
0.5
],
[
0.7897890210151672,
0.3813018500804901,
0
],
[
0.21021096408367157,
0.6186981797218323,
0
],
[
0.7897890210151672,
0.6186981797218323,
0
],
[
0.8813018202781677,
0.7102109789848328,
0.5
],
[
0.11869814991950989,
0.2897890508174896,
0.5
],
[
0.7102109789848328,
0.8813018202781677,
0.5
],
[
0.3813018500804901,
0.7897890210151672,
0
],
[
0.6186981797218323,
0.21021096408367157,
0
],
[
0.2897890508174896,
0.8813018202781677,
0.5
],
[
0.7102109789848328,
0.11869814991950989,
0.5
],
[
0.2897890508174896,
0.11869814991950989,
0.5
],
[
0.3813018500804901,
0.21021096408367157,
0
],
[
0.6186981797218323,
0.7897890210151672,
0
],
[
0.14285333454608917,
0.35714665055274963,
0.75
],
[
0.857146680355072,
0.35714665055274963,
0.25
],
[
0.14285333454608917,
0.642853319644928,
0.25
],
[
0.857146680355072,
0.642853319644928,
0.75
],
[
0.857146680355072,
0.642853319644928,
0.25
],
[
0.14285333454608917,
0.642853319644928,
0.75
],
[
0.857146680355072,
0.35714665055274963,
0.75
],
[
0.14285333454608917,
0.35714665055274963,
0.25
],
[
0.24303649365901947,
0.5,
0
],
[
0,
0.2569635212421417,
0.5
],
[
0,
0.7430365085601807,
0.5
],
[
0.7569634914398193,
0.5,
0
],
[
0.3132644295692444,
0.3132644295692444,
0
],
[
0.8132644295692444,
0.18673555552959442,
0.5
],
[
0.6867355704307556,
0.3132644295692444,
0
],
[
0.18673555552959442,
0.18673555552959442,
0.5
],
[
0.642853319644928,
0.857146680355072,
0.25
],
[
0.35714665055274963,
0.857146680355072,
0.75
],
[
0.642853319644928,
0.14285333454608917,
0.75
],
[
0.35714665055274963,
0.14285333454608917,
0.25
],
[
0.35714665055274963,
0.14285333454608917,
0.75
],
[
0.642853319644928,
0.14285333454608917,
0.25
],
[
0.35714665055274963,
0.857146680355072,
0.25
],
[
0.642853319644928,
0.857146680355072,
0.75
],
[
0.7430365085601807,
0,
0.5
],
[
0.5,
0.7569634914398193,
0
],
[
0.5,
0.24303649365901947,
0
],
[
0.2569635212421417,
0,
0.5
],
[
0.8132644295692444,
0.8132644295692444,
0.5
],
[
0.3132644295692444,
0.6867355704307556,
0
],
[
0.18673555552959442,
0.8132644295692444,
0.5
],
[
0.6867355704307556,
0.6867355704307556,
0
]
] |
{
"a": 13.034051895141602,
"b": 13.034051895141602,
"c": 5.248071193695068,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SiO2
|
general_inorganic
| false
| null | 5.5474
| 0.014454
| -3.258378
| false
|
[
"oxide",
"silicate"
] | null |
mp-600085
|
[
"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,
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,
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
] | 192
| 2
|
[
[
0.8208019733428955,
0,
0.05512300133705139
],
[
0,
0.8208019733428955,
0.05512300133705139
],
[
0,
0.1791979968547821,
0.05512300133705139
],
[
0.3208020031452179,
0.5,
0.4448769986629486
],
[
0.6791980266571045,
0.5,
0.4448769986629486
],
[
0.1791979968547821,
0,
0.05512300133705139
],
[
0.5,
0.3208020031452179,
0.4448769986629486
],
[
0.5,
0.6791980266571045,
0.4448769986629486
],
[
0.6238080263137817,
0.8089699745178223,
0.2003069967031479
],
[
0.19102999567985535,
0.6238080263137817,
0.2003069967031479
],
[
0.8089699745178223,
0.37619200348854065,
0.2003069967031479
],
[
0.12380799651145935,
0.6910300254821777,
0.2996929883956909
],
[
0.8761919736862183,
0.30897000432014465,
0.2996929883956909
],
[
0.37619200348854065,
0.19102999567985535,
0.2003069967031479
],
[
0.30897000432014465,
0.12380799651145935,
0.2996929883956909
],
[
0.6910300254821777,
0.8761919736862183,
0.2996929883956909
],
[
0.8761919736862183,
0.6910300254821777,
0.2996929883956909
],
[
0.30897000432014465,
0.8761919736862183,
0.2996929883956909
],
[
0.6910300254821777,
0.12380799651145935,
0.2996929883956909
],
[
0.37619200348854065,
0.8089699745178223,
0.2003069967031479
],
[
0.6238080263137817,
0.19102999567985535,
0.2003069967031479
],
[
0.12380799651145935,
0.30897000432014465,
0.2996929883956909
],
[
0.19102999567985535,
0.37619200348854065,
0.2003069967031479
],
[
0.8089699745178223,
0.6238080263137817,
0.2003069967031479
],
[
0.629006028175354,
0,
0.12827199697494507
],
[
0,
0.629006028175354,
0.12827199697494507
],
[
0,
0.3709940016269684,
0.12827199697494507
],
[
0.12900599837303162,
0.5,
0.37172800302505493
],
[
0.870993971824646,
0.5,
0.37172800302505493
],
[
0.3709940016269684,
0,
0.12827199697494507
],
[
0.5,
0.12900599837303162,
0.37172800302505493
],
[
0.5,
0.870993971824646,
0.37172800302505493
],
[
0.3208020031452179,
0.5,
0.555122971534729
],
[
0.5,
0.3208020031452179,
0.555122971534729
],
[
0.5,
0.6791980266571045,
0.555122971534729
],
[
0.8208019733428955,
0,
0.944877028465271
],
[
0.1791979968547821,
0,
0.944877028465271
],
[
0.6791980266571045,
0.5,
0.555122971534729
],
[
0,
0.8208019733428955,
0.944877028465271
],
[
0,
0.1791979968547821,
0.944877028465271
],
[
0.12380799651145935,
0.30897000432014465,
0.7003070116043091
],
[
0.6910300254821777,
0.12380799651145935,
0.7003070116043091
],
[
0.30897000432014465,
0.8761919736862183,
0.7003070116043091
],
[
0.6238080263137817,
0.19102999567985535,
0.7996929883956909
],
[
0.37619200348854065,
0.8089699745178223,
0.7996929883956909
],
[
0.8761919736862183,
0.6910300254821777,
0.7003070116043091
],
[
0.8089699745178223,
0.6238080263137817,
0.7996929883956909
],
[
0.19102999567985535,
0.37619200348854065,
0.7996929883956909
],
[
0.37619200348854065,
0.19102999567985535,
0.7996929883956909
],
[
0.8089699745178223,
0.37619200348854065,
0.7996929883956909
],
[
0.19102999567985535,
0.6238080263137817,
0.7996929883956909
],
[
0.8761919736862183,
0.30897000432014465,
0.7003070116043091
],
[
0.12380799651145935,
0.6910300254821777,
0.7003070116043091
],
[
0.6238080263137817,
0.8089699745178223,
0.7996929883956909
],
[
0.6910300254821777,
0.8761919736862183,
0.7003070116043091
],
[
0.30897000432014465,
0.12380799651145935,
0.7003070116043091
],
[
0.12900599837303162,
0.5,
0.6282719969749451
],
[
0.5,
0.12900599837303162,
0.6282719969749451
],
[
0.5,
0.870993971824646,
0.6282719969749451
],
[
0.629006028175354,
0,
0.8717280030250549
],
[
0.3709940016269684,
0,
0.8717280030250549
],
[
0.870993971824646,
0.5,
0.6282719969749451
],
[
0,
0.629006028175354,
0.8717280030250549
],
[
0,
0.3709940016269684,
0.8717280030250549
],
[
0.7048854827880859,
0,
0.08243849873542786
],
[
0,
0.7048854827880859,
0.08243849873542786
],
[
0,
0.2951144874095917,
0.08243849873542786
],
[
0.20488549768924713,
0.5,
0.41756150126457214
],
[
0.7951145172119141,
0.5,
0.41756150126457214
],
[
0.2951144874095917,
0,
0.08243849873542786
],
[
0.5,
0.20488549768924713,
0.41756150126457214
],
[
0.5,
0.7951145172119141,
0.41756150126457214
],
[
0.7950130105018616,
0,
0
],
[
0,
0.7950130105018616,
0
],
[
0,
0.20498700439929962,
0
],
[
0.20498700439929962,
0,
0
],
[
0.890901505947113,
0.890901505947113,
0.06866150349378586
],
[
0.10909850150346756,
0.890901505947113,
0.06866150349378586
],
[
0.890901505947113,
0.10909850150346756,
0.06866150349378586
],
[
0.39090150594711304,
0.609098494052887,
0.43133848905563354
],
[
0.609098494052887,
0.39090150594711304,
0.43133848905563354
],
[
0.10909850150346756,
0.10909850150346756,
0.06866150349378586
],
[
0.39090150594711304,
0.39090150594711304,
0.43133848905563354
],
[
0.609098494052887,
0.609098494052887,
0.43133848905563354
],
[
0.6279199719429016,
0.8720800280570984,
0.25
],
[
0.127920001745224,
0.6279199719429016,
0.25
],
[
0.8720800280570984,
0.372079998254776,
0.25
],
[
0.372079998254776,
0.127920001745224,
0.25
],
[
0.8720800280570984,
0.6279199719429016,
0.25
],
[
0.372079998254776,
0.8720800280570984,
0.25
],
[
0.6279199719429016,
0.127920001745224,
0.25
],
[
0.127920001745224,
0.372079998254776,
0.25
],
[
0.6578375101089478,
0.8914974927902222,
0.1587425023317337
],
[
0.10850249975919724,
0.6578375101089478,
0.1587425023317337
],
[
0.8914974927902222,
0.34216248989105225,
0.1587425023317337
],
[
0.15783749520778656,
0.6085025072097778,
0.3412575125694275
],
[
0.8421624898910522,
0.39149749279022217,
0.3412575125694275
],
[
0.34216248989105225,
0.10850249975919724,
0.1587425023317337
],
[
0.39149749279022217,
0.15783749520778656,
0.3412575125694275
],
[
0.6085025072097778,
0.8421624898910522,
0.3412575125694275
],
[
0.8421624898910522,
0.6085025072097778,
0.3412575125694275
],
[
0.39149749279022217,
0.8421624898910522,
0.3412575125694275
],
[
0.6085025072097778,
0.15783749520778656,
0.3412575125694275
],
[
0.34216248989105225,
0.8914974927902222,
0.1587425023317337
],
[
0.6578375101089478,
0.10850249975919724,
0.1587425023317337
],
[
0.15783749520778656,
0.39149749279022217,
0.3412575125694275
],
[
0.10850249975919724,
0.34216248989105225,
0.1587425023317337
],
[
0.8914974927902222,
0.6578375101089478,
0.1587425023317337
],
[
0.5,
0.7650309801101685,
0.1915919929742813
],
[
0.23496900498867035,
0.5,
0.1915919929742813
],
[
0.7650309801101685,
0.5,
0.1915919929742813
],
[
0,
0.7349690198898315,
0.3084079921245575
],
[
0,
0.26503100991249084,
0.3084079921245575
],
[
0.5,
0.23496900498867035,
0.1915919929742813
],
[
0.26503100991249084,
0,
0.3084079921245575
],
[
0.7349690198898315,
0,
0.3084079921245575
],
[
0.7053095102310181,
0.7053095102310181,
0.20106549561023712
],
[
0.29469048976898193,
0.7053095102310181,
0.20106549561023712
],
[
0.7053095102310181,
0.29469048976898193,
0.20106549561023712
],
[
0.20530949532985687,
0.7946904897689819,
0.2989344894886017
],
[
0.7946904897689819,
0.20530949532985687,
0.2989344894886017
],
[
0.29469048976898193,
0.29469048976898193,
0.20106549561023712
],
[
0.20530949532985687,
0.20530949532985687,
0.2989344894886017
],
[
0.7946904897689819,
0.7946904897689819,
0.2989344894886017
],
[
0.5,
0,
0.11340700089931488
],
[
0,
0.5,
0.11340700089931488
],
[
0,
0.5,
0.3865930140018463
],
[
0.5,
0,
0.3865930140018463
],
[
0.20488549768924713,
0.5,
0.5824385285377502
],
[
0.5,
0.20488549768924713,
0.5824385285377502
],
[
0.5,
0.7951145172119141,
0.5824385285377502
],
[
0.7048854827880859,
0,
0.9175614714622498
],
[
0.2951144874095917,
0,
0.9175614714622498
],
[
0.7951145172119141,
0.5,
0.5824385285377502
],
[
0,
0.7048854827880859,
0.9175614714622498
],
[
0,
0.2951144874095917,
0.9175614714622498
],
[
0.2950130105018616,
0.5,
0.5
],
[
0.5,
0.2950130105018616,
0.5
],
[
0.5,
0.7049869894981384,
0.5
],
[
0.7049869894981384,
0.5,
0.5
],
[
0.39090150594711304,
0.39090150594711304,
0.5686615109443665
],
[
0.609098494052887,
0.39090150594711304,
0.5686615109443665
],
[
0.39090150594711304,
0.609098494052887,
0.5686615109443665
],
[
0.890901505947113,
0.10909850150346756,
0.9313384890556335
],
[
0.10909850150346756,
0.890901505947113,
0.9313384890556335
],
[
0.609098494052887,
0.609098494052887,
0.5686615109443665
],
[
0.890901505947113,
0.890901505947113,
0.9313384890556335
],
[
0.10909850150346756,
0.10909850150346756,
0.9313384890556335
],
[
0.127920001745224,
0.372079998254776,
0.75
],
[
0.6279199719429016,
0.127920001745224,
0.75
],
[
0.372079998254776,
0.8720800280570984,
0.75
],
[
0.8720800280570984,
0.6279199719429016,
0.75
],
[
0.372079998254776,
0.127920001745224,
0.75
],
[
0.8720800280570984,
0.372079998254776,
0.75
],
[
0.127920001745224,
0.6279199719429016,
0.75
],
[
0.6279199719429016,
0.8720800280570984,
0.75
],
[
0.15783749520778656,
0.39149749279022217,
0.6587424874305725
],
[
0.6085025072097778,
0.15783749520778656,
0.6587424874305725
],
[
0.39149749279022217,
0.8421624898910522,
0.6587424874305725
],
[
0.6578375101089478,
0.10850249975919724,
0.8412575125694275
],
[
0.34216248989105225,
0.8914974927902222,
0.8412575125694275
],
[
0.8421624898910522,
0.6085025072097778,
0.6587424874305725
],
[
0.8914974927902222,
0.6578375101089478,
0.8412575125694275
],
[
0.10850249975919724,
0.34216248989105225,
0.8412575125694275
],
[
0.34216248989105225,
0.10850249975919724,
0.8412575125694275
],
[
0.8914974927902222,
0.34216248989105225,
0.8412575125694275
],
[
0.10850249975919724,
0.6578375101089478,
0.8412575125694275
],
[
0.8421624898910522,
0.39149749279022217,
0.6587424874305725
],
[
0.15783749520778656,
0.6085025072097778,
0.6587424874305725
],
[
0.6578375101089478,
0.8914974927902222,
0.8412575125694275
],
[
0.6085025072097778,
0.8421624898910522,
0.6587424874305725
],
[
0.39149749279022217,
0.15783749520778656,
0.6587424874305725
],
[
0,
0.26503100991249084,
0.6915919780731201
],
[
0.7349690198898315,
0,
0.6915919780731201
],
[
0.26503100991249084,
0,
0.6915919780731201
],
[
0.5,
0.23496900498867035,
0.8084080219268799
],
[
0.5,
0.7650309801101685,
0.8084080219268799
],
[
0,
0.7349690198898315,
0.6915919780731201
],
[
0.7650309801101685,
0.5,
0.8084080219268799
],
[
0.23496900498867035,
0.5,
0.8084080219268799
],
[
0.20530949532985687,
0.20530949532985687,
0.7010654807090759
],
[
0.7946904897689819,
0.20530949532985687,
0.7010654807090759
],
[
0.20530949532985687,
0.7946904897689819,
0.7010654807090759
],
[
0.7053095102310181,
0.29469048976898193,
0.7989345192909241
],
[
0.29469048976898193,
0.7053095102310181,
0.7989345192909241
],
[
0.7946904897689819,
0.7946904897689819,
0.7010654807090759
],
[
0.7053095102310181,
0.7053095102310181,
0.7989345192909241
],
[
0.29469048976898193,
0.29469048976898193,
0.7989345192909241
],
[
0,
0.5,
0.6134070158004761
],
[
0.5,
0,
0.6134070158004761
],
[
0.5,
0,
0.8865929841995239
],
[
0,
0.5,
0.8865929841995239
]
] |
{
"a": 12.22764778137207,
"b": 12.22764778137207,
"c": 28.846166610717773,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SiO2
|
general_inorganic
| false
| null | 5.6023
| 0.023798
| -3.249034
| false
|
[
"oxide",
"silicate"
] | null |
mp-623452
|
[
"Mn",
"Bi"
] |
[
25,
25,
25,
25,
25,
25,
83,
83
] | 8
| 2
|
[
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.0098161697387695,
"b": 4.0098161697387695,
"c": 8.55013370513916,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mn3Bi
|
hard_negative
| false
| null | 0
| 0.393625
| 0.393625
| true
|
[
"metallic"
] | null |
mp-634101
|
[
"H",
"Cl"
] |
[
1,
1,
17,
17
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.530613899230957,
"b": 5.530613899230957,
"c": 3.0671660900115967,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HCl
|
general_inorganic
| false
| null | 2.5847
| 0.328239
| -0.486253
| false
|
[
"halide"
] | null |
mp-639892
|
[
"Mn",
"Gd"
] |
[
64,
64,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.8613110184669495,
0.5
],
[
0.5,
0.7269889712333679,
0
],
[
0.2269890010356903,
0,
0.5
],
[
0.7730110287666321,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.2730109989643097,
0
],
[
0.6386889815330505,
0,
0
],
[
0.5,
0.13868899643421173,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.3613109886646271,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.3613109886646271,
0
],
[
0,
0.2269890010356903,
0.5
],
[
0.7269889712333679,
0.5,
0
],
[
0.2730109989643097,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.7730110287666321,
0.5
],
[
0.13868899643421173,
0.5,
0.5
],
[
0,
0.6386889815330505,
0
],
[
0.25,
0.25,
0.25
],
[
0.8613110184669495,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 8.315978050231934,
"b": 8.315978050231934,
"c": 4.6251020431518555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
GdMn12
|
hard_negative
| false
| null | 0
| 0.021436
| 0.021436
| true
|
[
"metallic"
] | null |
mp-684709
|
[
"B",
"K"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 80
| 2
|
[
[
0,
0.5,
0
],
[
0.5,
0,
0.3325499892234802
],
[
0,
0.5,
0.16744999587535858
],
[
0,
0.5,
0.3325499892234802
],
[
0.5,
0,
0
],
[
0.5,
0,
0.16744999587535858
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.8325499892234802
],
[
0.5,
0,
0.6674500107765198
],
[
0.5,
0,
0.8325499892234802
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0.6674500107765198
],
[
0.65226149559021,
0.34773850440979004,
0.2503514885902405
],
[
0.84773850440979,
0.15226149559020996,
0.24964849650859833
],
[
0.8507850170135498,
0.1492149978876114,
0.41402798891067505
],
[
0.3507849872112274,
0.6492149829864502,
0.08597200363874435
],
[
0,
0,
0.2959290146827698
],
[
0,
0,
0.36504900455474854
],
[
0,
0,
0.4653030037879944
],
[
0.5,
0.5,
0.034696999937295914
],
[
0.15226149559020996,
0.15226149559020996,
0.24964849650859833
],
[
0.1492149978876114,
0.1492149978876114,
0.41402798891067505
],
[
0.34773850440979004,
0.34773850440979004,
0.2503514885902405
],
[
0.5,
0.5,
0.13495099544525146
],
[
0.5,
0.5,
0.20407100021839142
],
[
0.6492149829864502,
0.6492149829864502,
0.08597200363874435
],
[
0.15226149559020996,
0.84773850440979,
0.24964849650859833
],
[
0.1492149978876114,
0.8507850170135498,
0.41402798891067505
],
[
0.6492149829864502,
0.3507849872112274,
0.08597200363874435
],
[
0.34773850440979004,
0.65226149559021,
0.2503514885902405
],
[
0.3486365079879761,
0.6513634920120239,
0.42021751403808594
],
[
0.8486365079879761,
0.15136350691318512,
0.07978250086307526
],
[
0.5,
0.5,
0.29205000400543213
],
[
0.5,
0.5,
0.4658049941062927
],
[
0,
0,
0.03419499844312668
],
[
0.65226149559021,
0.65226149559021,
0.2503514885902405
],
[
0.6513634920120239,
0.6513634920120239,
0.42021751403808594
],
[
0.15136350691318512,
0.15136350691318512,
0.07978250086307526
],
[
0.84773850440979,
0.84773850440979,
0.24964849650859833
],
[
0.8507850170135498,
0.8507850170135498,
0.41402798891067505
],
[
0.3507849872112274,
0.3507849872112274,
0.08597200363874435
],
[
0,
0,
0.20794999599456787
],
[
0.6513634920120239,
0.3486365079879761,
0.42021751403808594
],
[
0.15136350691318512,
0.8486365079879761,
0.07978250086307526
],
[
0.3486365079879761,
0.3486365079879761,
0.42021751403808594
],
[
0.8486365079879761,
0.8486365079879761,
0.07978250086307526
],
[
0.15226149559020996,
0.84773850440979,
0.7503514885902405
],
[
0.34773850440979004,
0.65226149559021,
0.7496485114097595
],
[
0.3507849872112274,
0.6492149829864502,
0.914027988910675
],
[
0.8507850170135498,
0.1492149978876114,
0.585972011089325
],
[
0.5,
0.5,
0.7959290146827698
],
[
0.5,
0.5,
0.8650490045547485
],
[
0.5,
0.5,
0.9653030037879944
],
[
0,
0,
0.5346969962120056
],
[
0.65226149559021,
0.65226149559021,
0.7496485114097595
],
[
0.6492149829864502,
0.6492149829864502,
0.914027988910675
],
[
0.84773850440979,
0.84773850440979,
0.7503514885902405
],
[
0,
0,
0.6349509954452515
],
[
0,
0,
0.7040709853172302
],
[
0.1492149978876114,
0.1492149978876114,
0.585972011089325
],
[
0.65226149559021,
0.34773850440979004,
0.7496485114097595
],
[
0.6492149829864502,
0.3507849872112274,
0.914027988910675
],
[
0.1492149978876114,
0.8507850170135498,
0.585972011089325
],
[
0.84773850440979,
0.15226149559020996,
0.7503514885902405
],
[
0.8486365079879761,
0.15136350691318512,
0.9202175140380859
],
[
0.3486365079879761,
0.6513634920120239,
0.5797824859619141
],
[
0,
0,
0.7920500040054321
],
[
0,
0,
0.9658049941062927
],
[
0.5,
0.5,
0.5341950058937073
],
[
0.15226149559020996,
0.15226149559020996,
0.7503514885902405
],
[
0.15136350691318512,
0.15136350691318512,
0.9202175140380859
],
[
0.6513634920120239,
0.6513634920120239,
0.5797824859619141
],
[
0.34773850440979004,
0.34773850440979004,
0.7496485114097595
],
[
0.3507849872112274,
0.3507849872112274,
0.914027988910675
],
[
0.8507850170135498,
0.8507850170135498,
0.585972011089325
],
[
0.5,
0.5,
0.7079499959945679
],
[
0.15136350691318512,
0.8486365079879761,
0.9202175140380859
],
[
0.6513634920120239,
0.3486365079879761,
0.5797824859619141
],
[
0.8486365079879761,
0.8486365079879761,
0.9202175140380859
],
[
0.3486365079879761,
0.3486365079879761,
0.5797824859619141
]
] |
{
"a": 6.003684043884277,
"b": 6.003684043884277,
"c": 25.225337982177734,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
K3B17
|
hard_negative
| false
| null | 0
| 0.118272
| 0.038618
| true
|
[
"metallic"
] | null |
mp-685151
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.5,
0.5,
0.07049699872732162
],
[
0,
0,
0.13652299344539642
],
[
0,
0,
0.2817780077457428
],
[
0.5,
0.5,
0.2182220071554184
],
[
0.5,
0.5,
0.3634769916534424
],
[
0,
0,
0.4295029938220978
],
[
0,
0,
0.5704969763755798
],
[
0.5,
0.5,
0.6365230083465576
],
[
0.5,
0.5,
0.7817779779434204
],
[
0,
0,
0.7182220220565796
],
[
0,
0,
0.8634769916534424
],
[
0.5,
0.5,
0.9295030236244202
],
[
0.5,
0.5,
0.2970240116119385
],
[
0,
0,
0.34583398699760437
],
[
0.5,
0.5,
0.4447369873523712
],
[
0,
0,
0.05526300147175789
],
[
0.5,
0.5,
0.15416599810123444
],
[
0,
0,
0.20297600328922272
],
[
0,
0,
0.7970240116119385
],
[
0.5,
0.5,
0.8458340167999268
],
[
0,
0,
0.9447370171546936
],
[
0.5,
0.5,
0.5552629828453064
],
[
0,
0,
0.6541659832000732
],
[
0.5,
0.5,
0.7029759883880615
]
] |
{
"a": 2.821321964263916,
"b": 2.821321964263916,
"c": 35.055641174316406,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TiO
|
hard_negative
| false
| null | 0
| 0.182073
| -2.725884
| true
|
[
"oxide",
"metallic"
] | null |
mp-706
|
[
"F",
"Hg"
] |
[
80,
80,
80,
80,
9,
9,
9,
9
] | 8
| 2
|
[
[
0,
0,
0.8845159411430359
],
[
0.5,
0.5,
0.6154840588569641
],
[
0.5,
0.5,
0.3845159709453583
],
[
0,
0,
0.11548403650522232
],
[
0,
0,
0.6881517767906189
],
[
0.5,
0.5,
0.8118482232093811
],
[
0.5,
0.5,
0.18815180659294128
],
[
0,
0,
0.3118481934070587
]
] |
{
"a": 3.6589529514312744,
"b": 3.6589529514312744,
"c": 11.045498847961426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HgF
|
general_inorganic
| false
| null | 1.7704
| 0
| -1.314068
| false
|
[
"halide"
] | null |
mp-7188
|
[
"Al",
"Os"
] |
[
13,
13,
13,
13,
76,
76
] | 6
| 2
|
[
[
0,
0,
0.3386681377887726
],
[
0.5,
0.5,
0.16133186221122742
],
[
0.5,
0.5,
0.8386681079864502
],
[
0,
0,
0.6613318920135498
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1553268432617188,
"b": 3.1553268432617188,
"c": 8.302539825439453,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Al2Os
|
general_inorganic
| false
| null | 0.2899
| 0
| -0.670292
| false
| null | null |
mp-742
|
[
"Ti",
"Cu"
] |
[
22,
22,
22,
22,
29,
29
] | 6
| 2
|
[
[
0,
0,
0.6613562703132629
],
[
0.5,
0.5,
0.8386437296867371
],
[
0.5,
0.5,
0.16135630011558533
],
[
0,
0,
0.3386436998844147
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.928551435470581,
"b": 2.928551435470581,
"c": 10.647685050964355,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti2Cu
|
hard_negative
| false
| null | 0
| 0
| -0.113033
| true
|
[
"metallic"
] | null |
mp-756395
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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
] | 60
| 2
|
[
[
0.3165737986564636,
0.6834262013435364,
0.5
],
[
0,
0,
0
],
[
0.36478084325790405,
0,
0
],
[
0.635219156742096,
0,
0
],
[
0.18342618644237518,
0.18342618644237518,
0
],
[
0.3165737986564636,
0.3165737986564636,
0.5
],
[
0.18342618644237518,
0.8165737986564636,
0
],
[
0.5,
0.864780843257904,
0.5
],
[
0.5,
0.13521915674209595,
0.5
],
[
0.8165737986564636,
0.18342618644237518,
0
],
[
0.5,
0.5,
0.5
],
[
0.864780843257904,
0.5,
0.5
],
[
0.13521915674209595,
0.5,
0.5
],
[
0.6834262013435364,
0.6834262013435364,
0.5
],
[
0.8165737986564636,
0.8165737986564636,
0
],
[
0.6834262013435364,
0.3165737986564636,
0.5
],
[
0,
0.36478084325790405,
0
],
[
0,
0.635219156742096,
0
],
[
0.40073487162590027,
0.5992651581764221,
0.5
],
[
0.20635050535202026,
0.7936494946479797,
0.5
],
[
0.4062321186065674,
0.7910290360450745,
0.5
],
[
0,
0,
0.5
],
[
0.4066707491874695,
0,
0.5
],
[
0.5,
0.09332924336194992,
0
],
[
0.29102906584739685,
0.09376788139343262,
0
],
[
0.7089709639549255,
0.09376788139343262,
0
],
[
0.09926512837409973,
0.09926512837409973,
0
],
[
0.4062321186065674,
0.20897094905376434,
0.5
],
[
0.20635050535202026,
0.20635050535202026,
0.5
],
[
0.29364949464797974,
0.7063505053520203,
0
],
[
0.29364949464797974,
0.29364949464797974,
0
],
[
0.5937678813934326,
0.7910290360450745,
0.5
],
[
0.09926512837409973,
0.9007348418235779,
0
],
[
0.40073487162590027,
0.40073487162590027,
0.5
],
[
0.7089709639549255,
0.9062321186065674,
0
],
[
0.29102906584739685,
0.9062321186065674,
0
],
[
0.5,
0.9066707491874695,
0
],
[
0.5933292508125305,
0,
0.5
],
[
0.5937678813934326,
0.20897094905376434,
0.5
],
[
0.9007348418235779,
0.09926512837409973,
0
],
[
0.7063505053520203,
0.29364949464797974,
0
],
[
0.9062321186065674,
0.29102906584739685,
0
],
[
0.5,
0.5,
0
],
[
0.9066707491874695,
0.5,
0
],
[
0,
0.5933292508125305,
0.5
],
[
0.7910290360450745,
0.5937678813934326,
0.5
],
[
0.20897094905376434,
0.5937678813934326,
0.5
],
[
0.5992651581764221,
0.5992651581764221,
0.5
],
[
0.9062321186065674,
0.7089709639549255,
0
],
[
0.7063505053520203,
0.7063505053520203,
0
],
[
0.7936494946479797,
0.20635050535202026,
0.5
],
[
0.7936494946479797,
0.7936494946479797,
0.5
],
[
0.09376788139343262,
0.29102906584739685,
0
],
[
0.5992651581764221,
0.40073487162590027,
0.5
],
[
0.9007348418235779,
0.9007348418235779,
0
],
[
0.20897094905376434,
0.4062321186065674,
0.5
],
[
0.7910290360450745,
0.4062321186065674,
0.5
],
[
0,
0.4066707491874695,
0.5
],
[
0.09332924336194992,
0.5,
0
],
[
0.09376788139343262,
0.7089709639549255,
0
]
] |
{
"a": 13.935754776000977,
"b": 13.935754776000977,
"c": 3.5933384895324707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
V3O7
|
hard_negative
| false
| null | 0
| 0.036468
| -2.322588
| true
|
[
"oxide",
"metallic"
] | null |
mp-759
|
[
"Sb",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.5,
0.5,
0.8196486830711365
],
[
0,
0,
0.6803513169288635
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.3196486532688141
],
[
0.5,
0.5,
0.1803513467311859
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.8632002472877502
],
[
0.5,
0.5,
0.6367997527122498
],
[
0.5,
0.5,
0.36320024728775024
],
[
0,
0,
0.13679973781108856
]
] |
{
"a": 4.636044979095459,
"b": 4.636044979095459,
"c": 18.441633224487305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
La2Sb
|
hard_negative
| false
| null | 0
| 0
| -1.079209
| true
|
[
"metallic"
] | null |
mp-8093
|
[
"Cd",
"Ba"
] |
[
56,
56,
56,
56,
48,
48
] | 6
| 2
|
[
[
0.5,
0.5,
0.13051271438598633
],
[
0,
0,
0.36948728561401367
],
[
0,
0,
0.6305127143859863
],
[
0.5,
0.5,
0.8694872856140137
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.288190841674805,
"b": 4.288190841674805,
"c": 15.462773323059082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ba2Cd
|
hard_negative
| false
| null | 0
| 0
| -0.225413
| true
|
[
"metallic"
] | null |
mp-8094
|
[
"Ba",
"Hg"
] |
[
56,
56,
56,
56,
80,
80
] | 6
| 2
|
[
[
0.5,
0.5,
0.8717648983001709
],
[
0,
0,
0.6282351016998291
],
[
0,
0,
0.3717648983001709
],
[
0.5,
0.5,
0.1282350867986679
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.228184700012207,
"b": 4.228184700012207,
"c": 15.360904693603516,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ba2Hg
|
hard_negative
| false
| null | 0
| 0
| -0.381994
| true
|
[
"metallic"
] | null |
mp-8371
|
[
"C",
"Lu"
] |
[
71,
71,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.10793700069189072
],
[
0,
0,
0.3920629918575287
],
[
0,
0,
0.6079369783401489
],
[
0.5,
0.5,
0.8920630216598511
]
] |
{
"a": 3.5659120082855225,
"b": 3.5659120082855225,
"c": 6.0578999519348145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LuC2
|
hard_negative
| false
| null | 0
| 0.108457
| -0.187418
| true
|
[
"metallic"
] | null |
mp-849078
|
[
"S",
"Ni"
] |
[
28,
28,
28,
28,
16,
16
] | 6
| 2
|
[
[
0,
0,
0.15144400298595428
],
[
0.5,
0.5,
0.3485560119152069
],
[
0.5,
0.5,
0.6514440178871155
],
[
0,
0,
0.8485559821128845
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 2.8637359142303467,
"b": 2.8637359142303467,
"c": 8.416481971740723,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ni2S
|
hard_negative
| false
| null | 0
| 0.377194
| -0.099015
| true
|
[
"sulfide",
"metallic"
] | null |
mp-861601
|
[
"Pd",
"Pu"
] |
[
94,
94,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.1477742195129395,
"b": 4.1477742195129395,
"c": 8.272051811218262,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PuPd3
|
hard_negative
| false
| null | 0
| 0.531048
| 0.047788
| true
|
[
"metallic"
] | null |
mp-861653
|
[
"H",
"Th"
] |
[
90,
90,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.519873857498169,
"b": 3.519873857498169,
"c": 6.606219291687012,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ThH3
|
hard_negative
| false
| null | 0
| 0.071789
| -0.491527
| true
|
[
"metallic"
] | null |
mp-861952
|
[
"Bi",
"Pu"
] |
[
94,
94,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.614556312561035,
"b": 4.614556312561035,
"c": 10.97711181640625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PuBi3
|
hard_negative
| false
| null | 0
| 0.495845
| 0.12633
| true
|
[
"metallic"
] | null |
mp-861975
|
[
"O",
"Pa"
] |
[
91,
91,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.6746153831481934,
"b": 3.6746153831481934,
"c": 6.137709617614746,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PaO3
|
hard_negative
| false
| null | 0
| 0
| -3.081037
| true
|
[
"oxide",
"metallic"
] | null |
mp-862658
|
[
"Li",
"Cu"
] |
[
3,
3,
29,
29,
29,
29,
29,
29
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.579084634780884,
"b": 3.579084634780884,
"c": 7.229276657104492,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LiCu3
|
hard_negative
| true
| 2
| 0
| 0
| -0.011275
| true
|
[
"li",
"metallic"
] | null |
mp-862714
|
[
"Be",
"Ir"
] |
[
4,
4,
4,
4,
4,
4,
77,
77
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.263216018676758,
"b": 3.263216018676758,
"c": 7.2511444091796875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be3Ir
|
hard_negative
| false
| null | 0
| 0
| -0.461441
| true
|
[
"metallic"
] | null |
mp-862716
|
[
"Li",
"Ag"
] |
[
3,
3,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.043835639953613,
"b": 4.043835639953613,
"c": 8.100613594055176,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LiAg3
|
hard_negative
| true
| 2
| 0
| 0
| -0.128798
| true
|
[
"li",
"metallic"
] | null |
mp-862798
|
[
"W",
"Pt"
] |
[
78,
78,
78,
78,
78,
78,
74,
74
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8958072662353516,
"b": 3.8958072662353516,
"c": 8.03668212890625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Pt3W
|
hard_negative
| false
| null | 0
| 0.011698
| -0.25043
| true
|
[
"metallic"
] | null |
mp-862848
|
[
"Al",
"Pa"
] |
[
91,
91,
91,
91,
91,
91,
13,
13
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.504550457000732,
"b": 4.504550457000732,
"c": 8.975309371948242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Pa3Al
|
hard_negative
| false
| null | 0
| 0
| -0.137925
| true
|
[
"metallic"
] | null |
mp-863709
|
[
"Rh",
"Ir"
] |
[
77,
77,
77,
77,
77,
77,
45,
45
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.838177442550659,
"b": 3.838177442550659,
"c": 7.685420036315918,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ir3Rh
|
hard_negative
| false
| null | 0
| 0
| -0.025206
| true
|
[
"metallic"
] | null |
mp-864742
|
[
"Na",
"Sn"
] |
[
11,
11,
11,
11,
11,
11,
50,
50
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.869988441467285,
"b": 4.869988441467285,
"c": 9.274517059326172,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Na3Sn
|
hard_negative
| false
| null | 0
| 0.038069
| -0.188764
| true
|
[
"metallic"
] | null |
mp-864758
|
[
"Na",
"In"
] |
[
11,
11,
11,
11,
11,
11,
49,
49
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.859400272369385,
"b": 4.859400272369385,
"c": 9.838274002075195,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Na3In
|
hard_negative
| false
| null | 0
| 0.040365
| -0.091509
| true
|
[
"metallic"
] | null |
mp-865168
|
[
"Be",
"Ni"
] |
[
4,
4,
4,
4,
4,
4,
28,
28
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1391444206237793,
"b": 3.1391444206237793,
"c": 6.809025764465332,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be3Ni
|
hard_negative
| false
| null | 0
| 0
| -0.283686
| true
|
[
"metallic"
] | null |
mp-865194
|
[
"F",
"Tm"
] |
[
69,
69,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.5544121265411377,
"b": 3.5544121265411377,
"c": 6.291031360626221,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TmF3
|
general_inorganic
| false
| null | 5.3798
| 0
| -4.181989
| false
|
[
"halide"
] | null |
mp-865239
|
[
"F",
"U"
] |
[
92,
92,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.72284197807312,
"b": 3.72284197807312,
"c": 6.990173816680908,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
UF3
|
hard_negative
| false
| null | 0
| 0.142934
| -3.849683
| true
|
[
"halide",
"metallic"
] | null |
mp-865342
|
[
"Zn",
"Rh"
] |
[
30,
30,
30,
30,
30,
30,
45,
45
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6672909259796143,
"b": 3.6672909259796143,
"c": 8.04090404510498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Rh
|
hard_negative
| false
| null | 0
| 0
| -0.352518
| true
|
[
"metallic"
] | null |
mp-865355
|
[
"Zn",
"Pt"
] |
[
30,
30,
30,
30,
30,
30,
78,
78
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.742757558822632,
"b": 3.742757558822632,
"c": 7.975151538848877,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Pt
|
hard_negative
| false
| null | 0
| 0
| -0.399549
| true
|
[
"metallic"
] | null |
mp-865357
|
[
"Zn",
"Pd"
] |
[
30,
30,
30,
30,
30,
30,
46,
46
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7106528282165527,
"b": 3.7106528282165527,
"c": 8.085958480834961,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Pd
|
hard_negative
| false
| null | 0
| 0
| -0.364765
| true
|
[
"metallic"
] | null |
mp-865362
|
[
"Zn",
"Ir"
] |
[
30,
30,
30,
30,
30,
30,
77,
77
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6874470710754395,
"b": 3.6874470710754395,
"c": 8.02408504486084,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Ir
|
hard_negative
| false
| null | 0
| 0
| -0.265185
| true
|
[
"metallic"
] | null |
mp-865425
|
[
"Zn",
"Pd"
] |
[
30,
30,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.9076502323150635,
"b": 3.9076502323150635,
"c": 7.648838520050049,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZnPd3
|
hard_negative
| false
| null | 0
| 0.011164
| -0.335485
| true
|
[
"metallic"
] | null |
mp-865558
|
[
"Te",
"Ac"
] |
[
89,
89,
52,
52,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.675408363342285,
"b": 4.675408363342285,
"c": 11.887541770935059,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
AcTe3
|
hard_negative
| false
| null | 0
| 0.231109
| -1.018373
| true
|
[
"metallic"
] | null |
mp-865562
|
[
"Be",
"Ru"
] |
[
4,
4,
4,
4,
4,
4,
44,
44
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1651086807250977,
"b": 3.1651086807250977,
"c": 7.4972920417785645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be3Ru
|
hard_negative
| false
| null | 0
| 0
| -0.33443
| true
|
[
"metallic"
] | null |
mp-865610
|
[
"H",
"Lu"
] |
[
71,
71,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.3481619358062744,
"b": 3.3481619358062744,
"c": 5.564404010772705,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LuH3
|
hard_negative
| false
| null | 0.0222
| 0.089784
| -0.62278
| false
| null | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.