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-11239
|
[
"Zr",
"Ag"
] |
[
40,
40,
47,
47
] | 4
| 2
|
[
[
0.5,
0,
0.14387507736682892
],
[
0,
0.5,
0.8561249375343323
],
[
0.5,
0,
0.6135864853858948
],
[
0,
0.5,
0.3864135146141052
]
] |
{
"a": 3.4825336933135986,
"b": 3.4825336933135986,
"c": 6.601409435272217,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
ZrAg
|
hard_negative
| false
| null | 0
| 0
| -0.128848
| true
|
[
"metallic"
] | null |
mp-1147625
|
[
"S",
"In"
] |
[
49,
49,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.7090970277786255
],
[
0.5,
0,
0.2909030020236969
],
[
0,
0.5,
0.3638269901275635
],
[
0.5,
0,
0.6361730098724365
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.6525490283966064,
"b": 3.6525490283966064,
"c": 9.121976852416992,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
InS2
|
hard_negative
| false
| null | 0
| 0.289274
| -0.330353
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1147643
|
[
"C",
"S"
] |
[
6,
6,
16,
16
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.15949299931526184
],
[
0.5,
0,
0.8405069708824158
]
] |
{
"a": 3.564824104309082,
"b": 3.564824104309082,
"c": 4.126673221588135,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
CS
|
hard_negative
| false
| null | 0
| 1.34716
| 1.34716
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1147746
|
[
"S",
"Co"
] |
[
27,
27,
16,
16
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7650948762893677
],
[
0,
0.5,
0.23490509390830994
]
] |
{
"a": 3.623375177383423,
"b": 3.623375177383423,
"c": 5.012886047363281,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
CoS
|
hard_negative
| false
| null | 0
| 0.084537
| -0.375892
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1182030
|
[
"N",
"Br"
] |
[
35,
35,
7,
7
] | 4
| 2
|
[
[
0,
0.5,
0.3541730046272278
],
[
0.5,
0,
0.6458269953727722
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
]
] |
{
"a": 4.2814040184021,
"b": 4.2814040184021,
"c": 3.764714002609253,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
BrN
|
hard_negative
| false
| null | 0
| 1.833951
| 1.833951
| true
|
[
"halide",
"metallic"
] | null |
mp-1212113
|
[
"N",
"I"
] |
[
53,
53,
53,
53,
53,
53,
53,
53,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 20
| 2
|
[
[
0.26702800393104553,
0.23297199606895447,
0.28958699107170105
],
[
0.7329720258712769,
0.7670279741287231,
0.28958699107170105
],
[
0.26702800393104553,
0.7670279741287231,
0.28958699107170105
],
[
0.23297199606895447,
0.26702800393104553,
0.7104129791259766
],
[
0.7329720258712769,
0.23297199606895447,
0.28958699107170105
],
[
0.7670279741287231,
0.7329720258712769,
0.7104129791259766
],
[
0.23297199606895447,
0.7329720258712769,
0.7104129791259766
],
[
0.7670279741287231,
0.26702800393104553,
0.7104129791259766
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0,
0.5853109955787659,
0.23738999664783478
],
[
0,
0.41468900442123413,
0.23738999664783478
],
[
0.9146890044212341,
0.5,
0.23738999664783478
],
[
0.5,
0.9146890044212341,
0.7626100182533264
],
[
0.08531100302934647,
0.5,
0.23738999664783478
],
[
0.5,
0.08531100302934647,
0.7626100182533264
],
[
0.5853109955787659,
0,
0.7626100182533264
],
[
0.41468900442123413,
0,
0.7626100182533264
]
] |
{
"a": 11.497477531433105,
"b": 11.497477531433105,
"c": 7.079946041107178,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
I2N3
|
hard_negative
| false
| null | 0
| 1.374131
| 1.1774
| true
|
[
"halide",
"metallic"
] | null |
mp-1228815
|
[
"Al",
"Re"
] |
[
13,
13,
75,
75
] | 4
| 2
|
[
[
0.5,
0,
0.37216654419898987
],
[
0,
0.5,
0.6278334856033325
],
[
0.5,
0,
0.8651555180549622
],
[
0,
0.5,
0.13484449684619904
]
] |
{
"a": 3.085299253463745,
"b": 3.085299253463745,
"c": 5.939255714416504,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
AlRe
|
hard_negative
| false
| null | 0
| 0
| -0.382195
| true
|
[
"metallic"
] | null |
mp-1232036
|
[
"Se",
"In"
] |
[
49,
49,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7064679861068726
],
[
0.5,
0,
0.29353201389312744
],
[
0,
0.5,
0.36621201038360596
],
[
0.5,
0,
0.633787989616394
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.894892930984497,
"b": 3.894892930984497,
"c": 9.62623119354248,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
InSe2
|
hard_negative
| false
| null | 0
| 0.173262
| -0.398978
| true
|
[
"metallic"
] | null |
mp-1232117
|
[
"S",
"Eu"
] |
[
63,
63,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.7130410075187683
],
[
0.5,
0,
0.2869589924812317
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3654420077800751
],
[
0.5,
0,
0.6345580220222473
]
] |
{
"a": 3.8993918895721436,
"b": 3.8993918895721436,
"c": 8.586978912353516,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
EuS2
|
hard_negative
| false
| null | 0
| 0.068032
| -1.597163
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1232214
|
[
"Se",
"Y"
] |
[
39,
39,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7265569567680359
],
[
0.5,
0,
0.2734430134296417
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.630372941493988
],
[
0,
0.5,
0.36962705850601196
]
] |
{
"a": 4.070157527923584,
"b": 4.070157527923584,
"c": 8.315751075744629,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
YSe2
|
hard_negative
| false
| null | 0
| 0.041849
| -1.790772
| true
|
[
"metallic"
] | null |
mp-1232216
|
[
"Se",
"Pm"
] |
[
61,
61,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7262845039367676
],
[
0.5,
0,
0.27371546626091003
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3681216835975647
],
[
0.5,
0,
0.6318783164024353
]
] |
{
"a": 4.137692928314209,
"b": 4.137692928314209,
"c": 8.507229804992676,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
PmSe2
|
hard_negative
| false
| null | 0
| 0.025037
| -1.85818
| true
|
[
"metallic"
] | null |
mp-1232230
|
[
"Se",
"Eu"
] |
[
63,
63,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7125646471977234
],
[
0.5,
0,
0.2874353528022766
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3655109405517578
],
[
0.5,
0,
0.6344890594482422
]
] |
{
"a": 4.094818592071533,
"b": 4.094818592071533,
"c": 8.877161026000977,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
EuSe2
|
hard_negative
| false
| null | 0
| 0.013628
| -1.557903
| true
|
[
"metallic"
] | null |
mp-1232237
|
[
"Sc",
"Se"
] |
[
21,
21,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7267760038375854
],
[
0.5,
0,
0.27322399616241455
],
[
0,
0.5,
0.37330999970436096
],
[
0.5,
0,
0.6266899704933167
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.9508519172668457,
"b": 3.9508519172668457,
"c": 7.933309078216553,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
ScSe2
|
hard_negative
| false
| null | 0
| 0.073452
| -1.562565
| true
|
[
"metallic"
] | null |
mp-1232271
|
[
"S",
"Pm"
] |
[
61,
61,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.7253919839859009
],
[
0.5,
0,
0.27460798621177673
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3669559955596924
],
[
0.5,
0,
0.6330440044403076
]
] |
{
"a": 3.942431926727295,
"b": 3.942431926727295,
"c": 8.18033218383789,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
PmS2
|
hard_negative
| false
| null | 0
| 0.072759
| -1.948663
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1232273
|
[
"S",
"Sm"
] |
[
62,
62,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.725570023059845
],
[
0.5,
0,
0.2744300067424774
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3668909966945648
],
[
0.5,
0,
0.6331089735031128
]
] |
{
"a": 3.9303410053253174,
"b": 3.9303410053253174,
"c": 8.124105453491211,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
SmS2
|
hard_negative
| false
| null | 0
| 0.069363
| -2.001702
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1232897
|
[
"N",
"Cr"
] |
[
24,
24,
7,
7
] | 4
| 2
|
[
[
0,
0.5,
0.7301779985427856
],
[
0.5,
0,
0.26982200145721436
],
[
0.5,
0,
0.7650629878044128
],
[
0,
0.5,
0.23493699729442596
]
] |
{
"a": 2.932302951812744,
"b": 2.932302951812744,
"c": 4.134653091430664,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
CrN
|
hard_negative
| false
| null | 0
| 0.07692
| -0.672267
| true
|
[
"metallic"
] | null |
mp-1273331
|
[
"O",
"V"
] |
[
23,
23,
8,
8
] | 4
| 2
|
[
[
0,
0.5,
0.7366399765014648
],
[
0.5,
0,
0.26335999369621277
],
[
0,
0.5,
0.23711100220680237
],
[
0.5,
0,
0.76288902759552
]
] |
{
"a": 3.1305932998657227,
"b": 3.1305932998657227,
"c": 4.39298152923584,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
VO
|
general_inorganic
| false
| null | 0.8225
| 0.062567
| -2.049556
| false
|
[
"oxide"
] | null |
mp-13152
|
[
"Ti",
"Se"
] |
[
22,
22,
34,
34
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.23944400250911713
],
[
0,
0.5,
0.7605559825897217
]
] |
{
"a": 4.178357124328613,
"b": 4.178357124328613,
"c": 5.9844231605529785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TiSe
|
hard_negative
| false
| null | 0
| 0.297596
| -1.065547
| true
|
[
"metallic"
] | null |
mp-13156
|
[
"Ag",
"Hf"
] |
[
72,
72,
47,
47
] | 4
| 2
|
[
[
0,
0.5,
0.8584624528884888
],
[
0.5,
0,
0.14153751730918884
],
[
0,
0.5,
0.38411185145378113
],
[
0.5,
0,
0.6158881783485413
]
] |
{
"a": 3.421874523162842,
"b": 3.421874523162842,
"c": 6.571723937988281,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
HfAg
|
hard_negative
| false
| null | 0
| 0
| -0.113591
| true
|
[
"metallic"
] | null |
mp-1323
|
[
"F",
"Al"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 64
| 2
|
[
[
0.3364439904689789,
0.5,
0.6715970039367676
],
[
0.6635559797286987,
0.5,
0.6715970039367676
],
[
0,
0.16355599462985992,
0.6715970039367676
],
[
0,
0.8364440202713013,
0.6715970039367676
],
[
0.5,
0.3364439904689789,
0.3284029960632324
],
[
0.16355599462985992,
0,
0.3284029960632324
],
[
0.8364440202713013,
0,
0.3284029960632324
],
[
0.5,
0.6635559797286987,
0.3284029960632324
],
[
0,
0.5,
0.5877339839935303
],
[
0.5,
0,
0.41226598620414734
],
[
0,
0.5,
0.09069900214672089
],
[
0.5,
0,
0.9093009829521179
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0
],
[
0.75,
0.75,
0
],
[
0.25,
0.75,
0
],
[
0.5,
0.5,
0.755062997341156
],
[
0,
0,
0.755062997341156
],
[
0,
0,
0.244937002658844
],
[
0.5,
0.5,
0.244937002658844
],
[
0.8765680193901062,
0.12343200296163559,
0.5
],
[
0.3765679895877838,
0.3765679895877838,
0.5
],
[
0.6234319806098938,
0.6234319806098938,
0.5
],
[
0.12343200296163559,
0.8765680193901062,
0.5
],
[
0.6234319806098938,
0.3765679895877838,
0.5
],
[
0.12343200296163559,
0.12343200296163559,
0.5
],
[
0.8765680193901062,
0.8765680193901062,
0.5
],
[
0.3765679895877838,
0.6234319806098938,
0.5
],
[
0.17359399795532227,
0.5,
0.5891950130462646
],
[
0.8264060020446777,
0.5,
0.5891950130462646
],
[
0,
0.32640600204467773,
0.5891950130462646
],
[
0.5,
0.17359399795532227,
0.41080498695373535
],
[
0,
0.6735939979553223,
0.5891950130462646
],
[
0.6287490129470825,
0.8712509870529175,
0.9092540144920349
],
[
0.3712509870529175,
0.12874899804592133,
0.9092540144920349
],
[
0.6287490129470825,
0.12874899804592133,
0.9092540144920349
],
[
0.8712509870529175,
0.6287490129470825,
0.09074600040912628
],
[
0.12874899804592133,
0.3712509870529175,
0.09074600040912628
],
[
0.8712509870529175,
0.3712509870529175,
0.09074600040912628
],
[
0.12874899804592133,
0.6287490129470825,
0.09074600040912628
],
[
0.3722110092639923,
0.6980630159378052,
0.16298699378967285
],
[
0.8019369840621948,
0.8722109794616699,
0.16298699378967285
],
[
0.19806300103664398,
0.12778900563716888,
0.16298699378967285
],
[
0.6277890205383301,
0.3019370138645172,
0.16298699378967285
],
[
0.8722109794616699,
0.8019369840621948,
0.8370130062103271
],
[
0.12778900563716888,
0.19806300103664398,
0.8370130062103271
],
[
0.6980630159378052,
0.3722110092639923,
0.8370130062103271
],
[
0.3019370138645172,
0.6277890205383301,
0.8370130062103271
],
[
0.12778900563716888,
0.8019369840621948,
0.8370130062103271
],
[
0.6980630159378052,
0.6277890205383301,
0.8370130062103271
],
[
0.3019370138645172,
0.3722110092639923,
0.8370130062103271
],
[
0.8722109794616699,
0.19806300103664398,
0.8370130062103271
],
[
0.6277890205383301,
0.6980630159378052,
0.16298699378967285
],
[
0.3722110092639923,
0.3019370138645172,
0.16298699378967285
],
[
0.8019369840621948,
0.12778900563716888,
0.16298699378967285
],
[
0.19806300103664398,
0.8722109794616699,
0.16298699378967285
],
[
0.5,
0,
0.15861299633979797
],
[
0,
0.5,
0.8413869738578796
],
[
0.5,
0,
0.6621099710464478
],
[
0,
0.5,
0.33788999915122986
],
[
0.5,
0.8264060020446777,
0.41080498695373535
],
[
0.6735939979553223,
0,
0.41080498695373535
],
[
0.32640600204467773,
0,
0.41080498695373535
],
[
0.3712509870529175,
0.8712509870529175,
0.9092540144920349
]
] |
{
"a": 10.326583862304688,
"b": 10.326583862304688,
"c": 7.275786876678467,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
AlF3
|
general_inorganic
| false
| null | 7.4026
| 0.013772
| -3.851997
| false
|
[
"halide"
] | null |
mp-1329
|
[
"Te",
"La"
] |
[
57,
57,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.2733956277370453
],
[
0.5,
0,
0.7266043424606323
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.6329991221427917
],
[
0.5,
0,
0.36700084805488586
]
] |
{
"a": 4.569759845733643,
"b": 4.569759845733643,
"c": 9.284927368164062,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
LaTe2
|
hard_negative
| false
| null | 0
| 0.002946
| -1.679725
| true
|
[
"metallic"
] | null |
mp-1657
|
[
"As",
"U"
] |
[
92,
92,
33,
33,
33,
33
] | 6
| 2
|
[
[
0,
0.5,
0.28117358684539795
],
[
0.5,
0,
0.718826413154602
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.6387495398521423
],
[
0.5,
0,
0.36125046014785767
]
] |
{
"a": 3.9757492542266846,
"b": 3.9757492542266846,
"c": 8.297367095947266,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
UAs2
|
hard_negative
| false
| null | 0
| 0
| -0.871103
| true
|
[
"metallic"
] | null |
mp-1825
|
[
"Cu",
"Sb"
] |
[
29,
29,
29,
29,
51,
51
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.26214316487312317
],
[
0,
0.5,
0.7378568053245544
],
[
0.5,
0,
0.7019222378730774
],
[
0,
0.5,
0.298077791929245
]
] |
{
"a": 4.020297527313232,
"b": 4.020297527313232,
"c": 5.993244171142578,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Cu2Sb
|
hard_negative
| false
| null | 0
| 0.034372
| 0.034372
| true
|
[
"metallic"
] | null |
mp-19443
|
[
"O",
"W"
] |
[
74,
74,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0.5,
0.9348181486129761
],
[
0.5,
0,
0.06518185138702393
],
[
0,
0.5,
0.4891767203807831
],
[
0.5,
0,
0.5108233094215393
],
[
0.25,
0.25,
0
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
],
[
0.25,
0.75,
0
]
] |
{
"a": 5.324997425079346,
"b": 5.324997425079346,
"c": 3.9444944858551025,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
WO3
|
general_inorganic
| false
| null | 1.1503
| 0.005914
| -2.184947
| false
|
[
"oxide"
] | null |
mp-19867
|
[
"As",
"Np"
] |
[
93,
93,
33,
33,
33,
33
] | 6
| 2
|
[
[
0,
0.5,
0.7156559228897095
],
[
0.5,
0,
0.2843441069126129
],
[
0,
0.5,
0.3593182861804962
],
[
0.5,
0,
0.6406816840171814
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.9915525913238525,
"b": 3.9915525913238525,
"c": 8.229788780212402,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
NpAs2
|
hard_negative
| false
| null | 0
| 0
| -0.9375
| true
|
[
"metallic"
] | null |
mp-19921
|
[
"O",
"Pb"
] |
[
82,
82,
8,
8
] | 4
| 2
|
[
[
0.5,
0,
0.22597478330135345
],
[
0,
0.5,
0.7740252017974854
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.99951434135437,
"b": 3.99951434135437,
"c": 5.2598161697387695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
PbO
|
general_inorganic
| false
| null | 1.4636
| 0
| -1.469972
| false
|
[
"oxide"
] | null |
mp-20215
|
[
"S",
"La"
] |
[
57,
57,
16,
16
] | 4
| 2
|
[
[
0,
0.5,
0.6215909719467163
],
[
0.5,
0,
0.3784089982509613
],
[
0.5,
0,
0.6545619964599609
],
[
0,
0.5,
0.34543800354003906
]
] |
{
"a": 4.075503826141357,
"b": 4.075503826141357,
"c": 10.600259780883789,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
LaS
|
hard_negative
| false
| null | 0
| 0.281946
| -2.148466
| true
|
[
"sulfide",
"metallic"
] | null |
mp-20426
|
[
"Fe",
"As"
] |
[
26,
26,
26,
26,
33,
33
] | 6
| 2
|
[
[
0,
0.5,
0.6822410225868225
],
[
0.5,
0,
0.3177590072154999
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.2651039958000183
],
[
0.5,
0,
0.7348960041999817
]
] |
{
"a": 3.663817882537842,
"b": 3.663817882537842,
"c": 5.808704853057861,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Fe2As
|
hard_negative
| false
| null | 0
| 0.067169
| -0.064636
| true
|
[
"metallic"
] | null |
mp-20552
|
[
"Cr",
"As"
] |
[
24,
24,
24,
24,
33,
33
] | 6
| 2
|
[
[
0,
0.5,
0.666592001914978
],
[
0.5,
0,
0.333407998085022
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.280674010515213
],
[
0.5,
0,
0.7193260192871094
]
] |
{
"a": 3.560749053955078,
"b": 3.560749053955078,
"c": 6.325620174407959,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Cr2As
|
hard_negative
| false
| null | 0
| 0.08109
| -0.042651
| true
|
[
"metallic"
] | null |
mp-20560
|
[
"S",
"Ce"
] |
[
58,
58,
16,
16
] | 4
| 2
|
[
[
0.5,
0,
0.37953200936317444
],
[
0,
0.5,
0.620468020439148
],
[
0,
0.5,
0.3463659882545471
],
[
0.5,
0,
0.6536340117454529
]
] |
{
"a": 3.965924024581909,
"b": 3.965924024581909,
"c": 10.419657707214355,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
CeS
|
hard_negative
| false
| null | 0
| 0.320531
| -1.921237
| true
|
[
"sulfide",
"metallic"
] | null |
mp-20664
|
[
"Mn",
"Sb"
] |
[
25,
25,
25,
25,
51,
51
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.3037024736404419
],
[
0,
0.5,
0.6962975263595581
],
[
0.5,
0,
0.7123227715492249
],
[
0,
0.5,
0.28767725825309753
]
] |
{
"a": 4.037845611572266,
"b": 4.037845611572266,
"c": 6.7910566329956055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Mn2Sb
|
hard_negative
| false
| null | 0
| 0
| -0.21541
| true
|
[
"metallic"
] | null |
mp-2078
|
[
"Ti",
"Cu"
] |
[
22,
22,
29,
29
] | 4
| 2
|
[
[
0,
0.5,
0.35450097918510437
],
[
0.5,
0,
0.645499050617218
],
[
0,
0.5,
0.8922064900398254
],
[
0.5,
0,
0.10779350996017456
]
] |
{
"a": 3.09757661819458,
"b": 3.09757661819458,
"c": 5.8842854499816895,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TiCu
|
hard_negative
| false
| null | 0
| 0
| -0.13851
| true
|
[
"metallic"
] | null |
mp-2097
|
[
"O",
"Sn"
] |
[
50,
50,
8,
8
] | 4
| 2
|
[
[
0,
0.5,
0.235373854637146
],
[
0.5,
0,
0.764626145362854
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.813695192337036,
"b": 3.813695192337036,
"c": 4.886913299560547,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
SnO
|
general_inorganic
| false
| null | 0.4096
| 0
| -1.629702
| false
|
[
"oxide"
] | null |
mp-21149
|
[
"O",
"Gd"
] |
[
64,
64,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0.5,
0.7321130037307739
],
[
0.5,
0,
0.2678869962692261
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.635420024394989
],
[
0,
0.5,
0.3645800054073334
]
] |
{
"a": 3.373379945755005,
"b": 3.373379945755005,
"c": 6.465444087982178,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
GdO2
|
hard_negative
| false
| null | 0
| 0.14634
| -3.099837
| true
|
[
"oxide",
"metallic"
] | null |
mp-21273
|
[
"Fe",
"Te"
] |
[
26,
26,
52,
52
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.7203090190887451
],
[
0.5,
0,
0.27969101071357727
]
] |
{
"a": 3.6560099124908447,
"b": 3.6560099124908447,
"c": 6.51450777053833,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
FeTe
|
hard_negative
| false
| null | 0
| 0.076454
| -0.270043
| true
|
[
"metallic"
] | null |
mp-21335
|
[
"Te",
"U"
] |
[
92,
92,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.7311211228370667
],
[
0.5,
0,
0.26887884736061096
],
[
0,
0.5,
0.36797788739204407
],
[
0.5,
0,
0.6320221424102783
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.504085063934326,
"b": 4.504085063934326,
"c": 9.036334991455078,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
UTe2
|
hard_negative
| false
| null | 0
| 0.053629
| -1.02486
| true
|
[
"metallic"
] | null |
mp-22917
|
[
"Cu",
"Br"
] |
[
29,
29,
35,
35
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.26423487067222595
],
[
0,
0.5,
0.7357651591300964
]
] |
{
"a": 3.853972911834717,
"b": 3.853972911834717,
"c": 6.0447773933410645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
CuBr
|
general_inorganic
| false
| null | 0.9962
| 0.001819
| -0.515793
| false
|
[
"halide"
] | null |
mp-23313
|
[
"In",
"Bi"
] |
[
49,
49,
83,
83
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.3600142300128937
],
[
0,
0.5,
0.6399857997894287
]
] |
{
"a": 4.910819053649902,
"b": 4.910819053649902,
"c": 5.222282409667969,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
InBi
|
hard_negative
| false
| null | 0
| 0.044327
| -0.027261
| true
|
[
"metallic"
] | null |
mp-2394167
|
[
"N",
"V"
] |
[
23,
23,
7,
7
] | 4
| 2
|
[
[
0.5,
0,
0.7819141149520874
],
[
0,
0.5,
0.2180858850479126
],
[
0.5,
0,
0.2661762833595276
],
[
0,
0.5,
0.7338237166404724
]
] |
{
"a": 2.877570867538452,
"b": 2.877570867538452,
"c": 4.244659423828125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
VN
|
hard_negative
| false
| null | 0
| 0.175309
| -1.177219
| true
|
[
"metallic"
] | null |
mp-2550
|
[
"Te",
"Nd"
] |
[
60,
60,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.727888822555542
],
[
0.5,
0,
0.2721111476421356
],
[
0,
0.5,
0.3702830374240875
],
[
0.5,
0,
0.6297169327735901
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.514432430267334,
"b": 4.514432430267334,
"c": 9.170669555664062,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
NdTe2
|
hard_negative
| false
| null | 0
| 0.0005
| -1.471921
| true
|
[
"metallic"
] | null |
mp-2707
|
[
"Sb",
"U"
] |
[
92,
92,
51,
51,
51,
51
] | 6
| 2
|
[
[
0,
0.5,
0.2772101163864136
],
[
0.5,
0,
0.7227898836135864
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.6399863958358765
],
[
0.5,
0,
0.36001357436180115
]
] |
{
"a": 4.3263444900512695,
"b": 4.3263444900512695,
"c": 8.940797805786133,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
USb2
|
hard_negative
| false
| null | 0
| 0
| -0.5145
| true
|
[
"metallic"
] | null |
mp-2766207
|
[
"S",
"Ag"
] |
[
47,
47,
47,
47,
16,
16
] | 6
| 2
|
[
[
0.25,
0.25,
0
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
],
[
0.5,
0,
0.3265100121498108
],
[
0,
0.5,
0.6734899878501892
]
] |
{
"a": 5.81302547454834,
"b": 5.81302547454834,
"c": 4.000699996948242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Ag2S
|
general_inorganic
| false
| null | 0.6685
| 0.013547
| -0.104827
| false
|
[
"sulfide"
] | null |
mp-27757
|
[
"Be",
"B"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
5,
5
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.4802161455154419
],
[
0,
0.5,
0.5197838544845581
],
[
0.5,
0.5,
0.3049614429473877
],
[
0,
0,
0.3049614429473877
],
[
0,
0,
0.6950385570526123
],
[
0.5,
0.5,
0.6950385570526123
],
[
0,
0.5,
0.8304911255836487
],
[
0.5,
0,
0.16950887441635132
]
] |
{
"a": 3.356996774673462,
"b": 3.356996774673462,
"c": 7.006536483764648,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Be4B
|
hard_negative
| false
| null | 0
| 0
| -0.016717
| true
|
[
"metallic"
] | null |
mp-30500
|
[
"Ti",
"Cd"
] |
[
22,
22,
48,
48
] | 4
| 2
|
[
[
0,
0.5,
0.39127328991889954
],
[
0.5,
0,
0.6087266802787781
],
[
0,
0.5,
0.8666711449623108
],
[
0.5,
0,
0.1333288848400116
]
] |
{
"a": 2.888101100921631,
"b": 2.888101100921631,
"c": 9.014182090759277,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TiCd
|
hard_negative
| false
| null | 0
| 0
| -0.072274
| true
|
[
"metallic"
] | null |
mp-413
|
[
"P",
"U"
] |
[
92,
92,
15,
15,
15,
15
] | 6
| 2
|
[
[
0,
0.5,
0.2820277810096741
],
[
0.5,
0,
0.7179722189903259
],
[
0,
0.5,
0.6398516893386841
],
[
0.5,
0,
0.3601483404636383
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.7988510131835938,
"b": 3.7988510131835938,
"c": 7.8497419357299805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
UP2
|
hard_negative
| false
| null | 0
| 0.041063
| -0.925098
| true
|
[
"metallic"
] | null |
mp-505531
|
[
"S",
"Fe"
] |
[
26,
26,
16,
16
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.23210500180721283
],
[
0,
0.5,
0.767894983291626
]
] |
{
"a": 3.5924506187438965,
"b": 3.5924506187438965,
"c": 5.268322944641113,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
FeS
|
hard_negative
| false
| null | 0
| 0
| -0.757441
| true
|
[
"sulfide",
"metallic"
] | null |
mp-505536
|
[
"Te",
"Ce"
] |
[
58,
58,
52,
52,
52,
52
] | 6
| 2
|
[
[
0.5,
0,
0.7302970290184021
],
[
0,
0.5,
0.2697030007839203
],
[
0,
0,
0
],
[
0,
0.5,
0.6291829943656921
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.37081700563430786
]
] |
{
"a": 4.506471157073975,
"b": 4.506471157073975,
"c": 9.060937881469727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
CeTe2
|
hard_negative
| false
| null | 0
| 0.216078
| -1.497663
| true
|
[
"metallic"
] | null |
mp-557835
|
[
"F",
"Tl"
] |
[
81,
81,
9,
9
] | 4
| 2
|
[
[
0,
0.5,
0.7441732883453369
],
[
0.5,
0,
0.2558267414569855
],
[
0.5,
0,
0.8642252087593079
],
[
0,
0.5,
0.13577480614185333
]
] |
{
"a": 3.6889278888702393,
"b": 3.6889278888702393,
"c": 6.223582744598389,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TlF
|
general_inorganic
| false
| null | 2.9859
| 0.003034
| -1.868527
| false
|
[
"halide"
] | null |
mp-558947
|
[
"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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 144
| 2
|
[
[
0.14326700568199158,
0.24438700079917908,
0.40671899914741516
],
[
0.6919400095939636,
0.41907599568367004,
0.03921100124716759
],
[
0.08092399686574936,
0.19193999469280243,
0.03921100124716759
],
[
0.24438700079917908,
0.14326700568199158,
0.5932809710502625
],
[
0.41907599568367004,
0.6919400095939636,
0.9607890248298645
],
[
0.7556130290031433,
0.8567330241203308,
0.5932809710502625
],
[
0.3567329943180084,
0.7443869709968567,
0.5932809710502625
],
[
0.6923900246620178,
0.9202489852905273,
0.24937200546264648
],
[
0.42024898529052734,
0.8076099753379822,
0.24937200546264648
],
[
0.7443869709968567,
0.6432669758796692,
0.40671899914741516
],
[
0.6923900246620178,
0.07975099980831146,
0.24937200546264648
],
[
0.5797510147094727,
0.19238999485969543,
0.24937200546264648
],
[
0.8080599904060364,
0.08092399686574936,
0.9607890248298645
],
[
0.19238999485969543,
0.5797510147094727,
0.7506279945373535
],
[
0.19238999485969543,
0.42024898529052734,
0.7506279945373535
],
[
0.6432669758796692,
0.2556129992008209,
0.5932809710502625
],
[
0.8076099753379822,
0.5797510147094727,
0.7506279945373535
],
[
0.8567330241203308,
0.7556130290031433,
0.40671899914741516
],
[
0.7443869709968567,
0.3567329943180084,
0.40671899914741516
],
[
0.19193999469280243,
0.08092399686574936,
0.9607890248298645
],
[
0.9190760254859924,
0.8080599904060364,
0.03921100124716759
],
[
0.2556129992008209,
0.3567329943180084,
0.40671899914741516
],
[
0.07975099980831146,
0.30761000514030457,
0.7506279945373535
],
[
0.8076099753379822,
0.42024898529052734,
0.7506279945373535
],
[
0.5809239745140076,
0.3080599904060364,
0.9607890248298645
],
[
0.14326700568199158,
0.7556130290031433,
0.40671899914741516
],
[
0.2556129992008209,
0.6432669758796692,
0.40671899914741516
],
[
0.3080599904060364,
0.5809239745140076,
0.03921100124716759
],
[
0.8080599904060364,
0.9190760254859924,
0.9607890248298645
],
[
0.6432669758796692,
0.7443869709968567,
0.5932809710502625
],
[
0.8567330241203308,
0.24438700079917908,
0.40671899914741516
],
[
0.3080599904060364,
0.41907599568367004,
0.03921100124716759
],
[
0.9202489852905273,
0.30761000514030457,
0.7506279945373535
],
[
0.07975099980831146,
0.6923900246620178,
0.7506279945373535
],
[
0.6919400095939636,
0.5809239745140076,
0.03921100124716759
],
[
0.41907599568367004,
0.3080599904060364,
0.9607890248298645
],
[
0.19193999469280243,
0.9190760254859924,
0.9607890248298645
],
[
0.5797510147094727,
0.8076099753379822,
0.24937200546264648
],
[
0.08092399686574936,
0.8080599904060364,
0.03921100124716759
],
[
0.7556130290031433,
0.14326700568199158,
0.5932809710502625
],
[
0.5809239745140076,
0.6919400095939636,
0.9607890248298645
],
[
0.30761000514030457,
0.9202489852905273,
0.24937200546264648
],
[
0.3567329943180084,
0.2556129992008209,
0.5932809710502625
],
[
0.42024898529052734,
0.19238999485969543,
0.24937200546264648
],
[
0.9202489852905273,
0.6923900246620178,
0.7506279945373535
],
[
0.24438700079917908,
0.8567330241203308,
0.5932809710502625
],
[
0.30761000514030457,
0.07975099980831146,
0.24937200546264648
],
[
0.9190760254859924,
0.19193999469280243,
0.03921100124716759
],
[
0.8784940242767334,
0.12150599807500839,
0
],
[
0.12150599807500839,
0.12150599807500839,
0
],
[
0.6733610033988953,
0,
0.22244299948215485
],
[
0.24835899472236633,
0.897167980670929,
0.10961999744176865
],
[
0.7976319789886475,
0.7023680210113525,
0.3424600064754486
],
[
0.6779339909553528,
0.3220660090446472,
0.5
],
[
0.897167980670929,
0.7516409754753113,
0.8903800249099731
],
[
0.39716801047325134,
0.25164100527763367,
0.10961999744176865
],
[
0.9079880118370056,
0.7189679741859436,
0.547327995300293
],
[
0.25164100527763367,
0.602832019329071,
0.8903800249099731
],
[
0.22066199779510498,
0.9010720252990723,
0.7636479735374451
],
[
0.37571799755096436,
0.12428200244903564,
0.21110600233078003
],
[
0.602832019329071,
0.7483590245246887,
0.10961999744176865
],
[
0.7810320258140564,
0.4079880118370056,
0.547327995300293
],
[
0.17336100339889526,
0.5,
0.7775570154190063
],
[
0.39716801047325134,
0.7483590245246887,
0.10961999744176865
],
[
0.7976319789886475,
0.29763200879096985,
0.3424600064754486
],
[
0.8266389966011047,
0.5,
0.7775570154190063
],
[
0.5,
0.6762269735336304,
0.9724810123443604
],
[
0.6762269735336304,
0.5,
0.027519000694155693
],
[
0.720661997795105,
0.4010719954967499,
0.23635199666023254
],
[
0.6779339909553528,
0.6779339909553528,
0.5
],
[
0.17793400585651398,
0.8220660090446472,
0.5
],
[
0.7810320258140564,
0.5920119881629944,
0.547327995300293
],
[
0.9010720252990723,
0.22066199779510498,
0.23635199666023254
],
[
0.8757179975509644,
0.6242820024490356,
0.78889399766922
],
[
0.281031996011734,
0.09201200306415558,
0.45267200469970703
],
[
0.7516409754753113,
0.10283199697732925,
0.10961999744176865
],
[
0.7189679741859436,
0.09201200306415558,
0.45267200469970703
],
[
0,
0.17622700333595276,
0.027519000694155693
],
[
0.8784940242767334,
0.8784940242767334,
0
],
[
0.218968003988266,
0.5920119881629944,
0.547327995300293
],
[
0.10283199697732925,
0.24835899472236633,
0.8903800249099731
],
[
0.17622700333595276,
0,
0.9724810123443604
],
[
0.32663899660110474,
0,
0.22244299948215485
],
[
0.9010720252990723,
0.779338002204895,
0.23635199666023254
],
[
0.29763200879096985,
0.20236800611019135,
0.6575400233268738
],
[
0.3220660090446472,
0.6779339909553528,
0.5
],
[
0.6242820024490356,
0.8757179975509644,
0.21110600233078003
],
[
0.09201200306415558,
0.281031996011734,
0.547327995300293
],
[
0.378493994474411,
0.378493994474411,
0
],
[
0.12428200244903564,
0.37571799755096436,
0.78889399766922
],
[
0.7189679741859436,
0.9079880118370056,
0.45267200469970703
],
[
0.7483590245246887,
0.39716801047325134,
0.8903800249099731
],
[
0.22066199779510498,
0.09892799705266953,
0.7636479735374451
],
[
0.20236800611019135,
0.7023680210113525,
0.3424600064754486
],
[
0.10283199697732925,
0.7516409754753113,
0.8903800249099731
],
[
0.12428200244903564,
0.6242820024490356,
0.78889399766922
],
[
0.8220660090446472,
0.8220660090446472,
0.5
],
[
0.25164100527763367,
0.39716801047325134,
0.8903800249099731
],
[
0.5,
0.8266389966011047,
0.22244299948215485
],
[
0.7023680210113525,
0.7976319789886475,
0.6575400233268738
],
[
0,
0.8237730264663696,
0.027519000694155693
],
[
0.897167980670929,
0.24835899472236633,
0.8903800249099731
],
[
0.7516409754753113,
0.897167980670929,
0.10961999744176865
],
[
0.3220660090446472,
0.3220660090446472,
0.5
],
[
0.6215059757232666,
0.378493994474411,
0
],
[
0.9079880118370056,
0.281031996011734,
0.547327995300293
],
[
0.4010719954967499,
0.720661997795105,
0.7636479735374451
],
[
0.5,
0.17336100339889526,
0.22244299948215485
],
[
0.20236800611019135,
0.29763200879096985,
0.3424600064754486
],
[
0.5989279747009277,
0.279338002204895,
0.7636479735374451
],
[
0,
0.6733610033988953,
0.7775570154190063
],
[
0.6215059757232666,
0.6215059757232666,
0
],
[
0.8237730264663696,
0,
0.9724810123443604
],
[
0.5989279747009277,
0.720661997795105,
0.7636479735374451
],
[
0.602832019329071,
0.25164100527763367,
0.10961999744176865
],
[
0.5920119881629944,
0.218968003988266,
0.45267200469970703
],
[
0.09892799705266953,
0.779338002204895,
0.23635199666023254
],
[
0.720661997795105,
0.5989279747009277,
0.23635199666023254
],
[
0.4079880118370056,
0.218968003988266,
0.45267200469970703
],
[
0.32377299666404724,
0.5,
0.027519000694155693
],
[
0.779338002204895,
0.09892799705266953,
0.7636479735374451
],
[
0.37571799755096436,
0.8757179975509644,
0.21110600233078003
],
[
0.279338002204895,
0.5989279747009277,
0.23635199666023254
],
[
0.779338002204895,
0.9010720252990723,
0.7636479735374451
],
[
0.24835899472236633,
0.10283199697732925,
0.10961999744176865
],
[
0.17793400585651398,
0.17793400585651398,
0.5
],
[
0.4010719954967499,
0.279338002204895,
0.7636479735374451
],
[
0.09892799705266953,
0.22066199779510498,
0.23635199666023254
],
[
0.12150599807500839,
0.8784940242767334,
0
],
[
0.5,
0.32377299666404724,
0.9724810123443604
],
[
0.281031996011734,
0.9079880118370056,
0.45267200469970703
],
[
0.378493994474411,
0.6215059757232666,
0
],
[
0.5920119881629944,
0.7810320258140564,
0.45267200469970703
],
[
0.29763200879096985,
0.7976319789886475,
0.6575400233268738
],
[
0,
0.32663899660110474,
0.7775570154190063
],
[
0.8757179975509644,
0.37571799755096436,
0.78889399766922
],
[
0.09201200306415558,
0.7189679741859436,
0.547327995300293
],
[
0.279338002204895,
0.4010719954967499,
0.23635199666023254
],
[
0.8220660090446472,
0.17793400585651398,
0.5
],
[
0.218968003988266,
0.4079880118370056,
0.547327995300293
],
[
0.7483590245246887,
0.602832019329071,
0.8903800249099731
],
[
0.4079880118370056,
0.7810320258140564,
0.45267200469970703
],
[
0.6242820024490356,
0.12428200244903564,
0.21110600233078003
],
[
0.7023680210113525,
0.20236800611019135,
0.6575400233268738
]
] |
{
"a": 19.60776138305664,
"b": 19.60776138305664,
"c": 7.496449947357178,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
SiO2
|
general_inorganic
| false
| null | 5.7972
| 0.015425
| -3.257407
| false
|
[
"oxide",
"silicate"
] | null |
mp-567586
|
[
"Nd",
"Au"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 106
| 2
|
[
[
0.5,
0.24665099382400513,
0.11711300164461136
],
[
0.8297950029373169,
0.6702049970626831,
0.3867590129375458
],
[
0,
0.15880200266838074,
0.41304099559783936
],
[
0.5,
0,
0.7037760019302368
],
[
0.1702049970626831,
0.6702049970626831,
0.3867590129375458
],
[
0,
0.7466509938240051,
0.8828870058059692
],
[
0.6588019728660583,
0.5,
0.41304099559783936
],
[
0,
0.8411980271339417,
0.41304099559783936
],
[
0.7533490061759949,
0.5,
0.8828870058059692
],
[
0,
0.5,
0.2962239980697632
],
[
0.5,
0,
0.2127320021390915
],
[
0.7466509938240051,
0,
0.11711300164461136
],
[
0.6702049970626831,
0.8297950029373169,
0.6132410168647766
],
[
0.2533490061759949,
0,
0.11711300164461136
],
[
0.1702049970626831,
0.3297950029373169,
0.3867590129375458
],
[
0.8297950029373169,
0.3297950029373169,
0.3867590129375458
],
[
0,
0,
0
],
[
0.5,
0.7533490061759949,
0.11711300164461136
],
[
0.3297950029373169,
0.8297950029373169,
0.6132410168647766
],
[
0.24665099382400513,
0.5,
0.8828870058059692
],
[
0.75,
0.75,
0
],
[
0.5,
0.6588019728660583,
0.5869590044021606
],
[
0.34119799733161926,
0.5,
0.41304099559783936
],
[
0.6702049970626831,
0.1702049970626831,
0.6132410168647766
],
[
0.5,
0.5,
0
],
[
0.15880200266838074,
0,
0.5869590044021606
],
[
0.3297950029373169,
0.1702049970626831,
0.6132410168647766
],
[
0.25,
0.75,
0
],
[
0,
0.5,
0.7872679829597473
],
[
0.5,
0.34119799733161926,
0.5869590044021606
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0
],
[
0.8411980271339417,
0,
0.5869590044021606
],
[
0,
0.2533490061759949,
0.8828870058059692
],
[
0.39630499482154846,
0.10369499772787094,
0.968595027923584
],
[
0.8622710108757019,
0.7991819977760315,
0.632519006729126
],
[
0.33821600675582886,
0.4038439989089966,
0.1257759928703308
],
[
0.8382160067558289,
0.09615600109100342,
0.8742240071296692
],
[
0.6377289891242981,
0.2991819977760315,
0.367480993270874
],
[
0,
0.30832600593566895,
0.22534899413585663
],
[
0.691673994064331,
0,
0.7746509909629822
],
[
0.6490619778633118,
0,
0.46494001150131226
],
[
0.808326005935669,
0.5,
0.22534899413585663
],
[
0.09615600109100342,
0.8382160067558289,
0.1257759928703308
],
[
0.5961560010910034,
0.33821600675582886,
0.8742240071296692
],
[
0.8622710108757019,
0.2008180022239685,
0.632519006729126
],
[
0.4038439989089966,
0.33821600675582886,
0.8742240071296692
],
[
0.6617839932441711,
0.4038439989089966,
0.1257759928703308
],
[
0.6036949753761292,
0.10369499772787094,
0.968595027923584
],
[
0,
0.08829700201749802,
0.7106620073318481
],
[
0.35093799233436584,
0,
0.46494001150131226
],
[
0.6617839932441711,
0.5961560010910034,
0.1257759928703308
],
[
0.4038439989089966,
0.6617839932441711,
0.8742240071296692
],
[
0.5961560010910034,
0.6617839932441711,
0.8742240071296692
],
[
0.8382160067558289,
0.9038439989089966,
0.8742240071296692
],
[
0.30832600593566895,
0,
0.7746509909629822
],
[
0.16178399324417114,
0.9038439989089966,
0.8742240071296692
],
[
0,
0.9117029905319214,
0.7106620073318481
],
[
0.2008180022239685,
0.1377290040254593,
0.367480993270874
],
[
0.6036949753761292,
0.8963050246238708,
0.968595027923584
],
[
0.9038439989089966,
0.16178399324417114,
0.1257759928703308
],
[
0.7991819977760315,
0.8622710108757019,
0.367480993270874
],
[
0.6377289891242981,
0.7008180022239685,
0.367480993270874
],
[
0.33821600675582886,
0.5961560010910034,
0.1257759928703308
],
[
0,
0.691673994064331,
0.22534899413585663
],
[
0.4117029905319214,
0.5,
0.7106620073318481
],
[
0.1377290040254593,
0.2008180022239685,
0.632519006729126
],
[
0.9038439989089966,
0.8382160067558289,
0.1257759928703308
],
[
0.3622710108757019,
0.2991819977760315,
0.367480993270874
],
[
0.19167399406433105,
0.5,
0.22534899413585663
],
[
0.10369499772787094,
0.6036949753761292,
0.031404998153448105
],
[
0.7008180022239685,
0.6377289891242981,
0.632519006729126
],
[
0.5,
0.4117029905319214,
0.28933799266815186
],
[
0.2991819977760315,
0.6377289891242981,
0.632519006729126
],
[
0.16178399324417114,
0.09615600109100342,
0.8742240071296692
],
[
0.1377290040254593,
0.7991819977760315,
0.632519006729126
],
[
0.13720500469207764,
0.36279499530792236,
0.7441930174827576
],
[
0.5,
0.808326005935669,
0.7746509909629822
],
[
0.39630499482154846,
0.8963050246238708,
0.968595027923584
],
[
0.9117029905319214,
0,
0.28933799266815186
],
[
0.8963050246238708,
0.6036949753761292,
0.031404998153448105
],
[
0.8509380221366882,
0.5,
0.5350599884986877
],
[
0.8627949953079224,
0.36279499530792236,
0.7441930174827576
],
[
0,
0.35093799233436584,
0.5350599884986877
],
[
0.7008180022239685,
0.3622710108757019,
0.632519006729126
],
[
0.5,
0.14906199276447296,
0.46494001150131226
],
[
0.5,
0.5882970094680786,
0.28933799266815186
],
[
0.2008180022239685,
0.8622710108757019,
0.367480993270874
],
[
0.5882970094680786,
0.5,
0.7106620073318481
],
[
0.5,
0.8509380221366882,
0.46494001150131226
],
[
0.6372050046920776,
0.13720500469207764,
0.2558070123195648
],
[
0,
0.6490619778633118,
0.5350599884986877
],
[
0.8627949953079224,
0.6372050046920776,
0.7441930174827576
],
[
0.8963050246238708,
0.39630499482154846,
0.031404998153448105
],
[
0.7991819977760315,
0.1377290040254593,
0.367480993270874
],
[
0.36279499530792236,
0.8627949953079224,
0.2558070123195648
],
[
0.5,
0.19167399406433105,
0.7746509909629822
],
[
0.09615600109100342,
0.16178399324417114,
0.1257759928703308
],
[
0.13720500469207764,
0.6372050046920776,
0.7441930174827576
],
[
0.08829700201749802,
0,
0.28933799266815186
],
[
0.36279499530792236,
0.13720500469207764,
0.2558070123195648
],
[
0.2991819977760315,
0.3622710108757019,
0.632519006729126
],
[
0.6372050046920776,
0.8627949953079224,
0.2558070123195648
],
[
0.10369499772787094,
0.39630499482154846,
0.031404998153448105
],
[
0.14906199276447296,
0.5,
0.5350599884986877
],
[
0.3622710108757019,
0.7008180022239685,
0.367480993270874
]
] |
{
"a": 16.125133514404297,
"b": 16.125133514404297,
"c": 9.465407371520996,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Nd17Au36
|
hard_negative
| false
| null | 0
| 0
| -0.767525
| true
|
[
"metallic"
] | null |
mp-569679
|
[
"Zn",
"Se"
] |
[
30,
30,
34,
34
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.2462799996137619
],
[
0.5,
0,
0.7537199854850769
]
] |
{
"a": 4.107701778411865,
"b": 4.107701778411865,
"c": 6.070350170135498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
ZnSe
|
general_inorganic
| false
| null | 1.9671
| 0.16
| -0.791561
| false
| null | null |
mp-569858
|
[
"Bi",
"U"
] |
[
92,
92,
83,
83,
83,
83
] | 6
| 2
|
[
[
0.5,
0,
0.716805100440979
],
[
0,
0.5,
0.283194899559021
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.6471768021583557
],
[
0,
0,
0
],
[
0.5,
0,
0.3528231978416443
]
] |
{
"a": 4.5122857093811035,
"b": 4.5122857093811035,
"c": 9.116454124450684,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
UBi2
|
hard_negative
| false
| null | 0
| 0
| -0.232413
| true
|
[
"metallic"
] | null |
mp-571033
|
[
"Ni",
"Se"
] |
[
28,
28,
34,
34
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7328284978866577
],
[
0,
0.5,
0.2671715319156647
]
] |
{
"a": 3.677516460418701,
"b": 3.677516460418701,
"c": 5.37066125869751,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
NiSe
|
hard_negative
| false
| null | 0
| 0.092453
| -0.23668
| true
|
[
"metallic"
] | null |
mp-571335
|
[
"Bi",
"Th"
] |
[
90,
90,
83,
83,
83,
83
] | 6
| 2
|
[
[
0,
0.5,
0.7213312983512878
],
[
0.5,
0,
0.27866870164871216
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.36259451508522034
],
[
0.5,
0,
0.6374054551124573
],
[
0,
0,
0
]
] |
{
"a": 4.547939300537109,
"b": 4.547939300537109,
"c": 9.37700080871582,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
ThBi2
|
hard_negative
| false
| null | 0
| 0
| -0.521907
| true
|
[
"metallic"
] | null |
mp-580226
|
[
"Cu",
"Se"
] |
[
29,
29,
34,
34
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7229964137077332
],
[
0,
0.5,
0.27700358629226685
]
] |
{
"a": 3.7745800018310547,
"b": 3.7745800018310547,
"c": 5.438343048095703,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
CuSe
|
hard_negative
| false
| null | 0
| 0.053843
| -0.131383
| true
|
[
"metallic"
] | null |
mp-600015
|
[
"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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 72
| 2
|
[
[
0.614937424659729,
0.7247397303581238,
0.8543464541435242
],
[
0.22473971545696259,
0.885062575340271,
0.8543464541435242
],
[
0.7752602696418762,
0.11493740230798721,
0.8543464541435242
],
[
0.885062575340271,
0.22473971545696259,
0.14565353095531464
],
[
0.11493740230798721,
0.7752602696418762,
0.14565353095531464
],
[
0.3850626051425934,
0.2752602994441986,
0.8543464541435242
],
[
0.7247397303581238,
0.614937424659729,
0.14565353095531464
],
[
0.2752602994441986,
0.3850626051425934,
0.14565353095531464
],
[
0.885062575340271,
0.7752602696418762,
0.14565353095531464
],
[
0.2752602994441986,
0.614937424659729,
0.14565353095531464
],
[
0.7247397303581238,
0.3850626051425934,
0.14565353095531464
],
[
0.614937424659729,
0.2752602994441986,
0.8543464541435242
],
[
0.3850626051425934,
0.7247397303581238,
0.8543464541435242
],
[
0.11493740230798721,
0.22473971545696259,
0.14565353095531464
],
[
0.7752602696418762,
0.885062575340271,
0.8543464541435242
],
[
0.22473971545696259,
0.11493740230798721,
0.8543464541435242
],
[
0.6131199598312378,
0.3868800401687622,
0.5
],
[
0.8868800401687622,
0.8868800401687622,
0.5
],
[
0.11311996728181839,
0.11311996728181839,
0.5
],
[
0.3868800401687622,
0.6131199598312378,
0.5
],
[
0.8868800401687622,
0.11311996728181839,
0.5
],
[
0.6131199598312378,
0.6131199598312378,
0.5
],
[
0.3868800401687622,
0.3868800401687622,
0.5
],
[
0.11311996728181839,
0.8868800401687622,
0.5
],
[
0.5,
0.7489708662033081,
0.8696786761283875
],
[
0.2489708662033081,
0,
0.8696786761283875
],
[
0.7510291337966919,
0,
0.8696786761283875
],
[
0,
0.2489708662033081,
0.13032132387161255
],
[
0,
0.7510291337966919,
0.13032132387161255
],
[
0.5,
0.2510291337966919,
0.8696786761283875
],
[
0.7489708662033081,
0.5,
0.13032132387161255
],
[
0.2510291337966919,
0.5,
0.13032132387161255
],
[
0.6403771042823792,
0.6829275488853455,
0.6621665954589844
],
[
0.18292756378650665,
0.8596228957176208,
0.6621665954589844
],
[
0.8170724511146545,
0.14037710428237915,
0.6621665954589844
],
[
0.8596228957176208,
0.18292756378650665,
0.337833434343338
],
[
0.14037710428237915,
0.8170724511146545,
0.337833434343338
],
[
0.35962289571762085,
0.31707242131233215,
0.6621665954589844
],
[
0.6829275488853455,
0.6403771042823792,
0.337833434343338
],
[
0.31707242131233215,
0.35962289571762085,
0.337833434343338
],
[
0.8596228957176208,
0.8170724511146545,
0.337833434343338
],
[
0.31707242131233215,
0.6403771042823792,
0.337833434343338
],
[
0.6829275488853455,
0.35962289571762085,
0.337833434343338
],
[
0.6403771042823792,
0.31707242131233215,
0.6621665954589844
],
[
0.35962289571762085,
0.6829275488853455,
0.6621665954589844
],
[
0.14037710428237915,
0.18292756378650665,
0.337833434343338
],
[
0.8170724511146545,
0.8596228957176208,
0.6621665954589844
],
[
0.18292756378650665,
0.14037710428237915,
0.6621665954589844
],
[
0.6440421938896179,
0.6440421938896179,
0
],
[
0.1440422087907791,
0.8559578061103821,
0
],
[
0.8559578061103821,
0.1440422087907791,
0
],
[
0.3559577763080597,
0.3559577763080597,
0
],
[
0.8559578061103821,
0.8559578061103821,
0
],
[
0.3559577763080597,
0.6440421938896179,
0
],
[
0.6440421938896179,
0.3559577763080597,
0
],
[
0.1440422087907791,
0.1440422087907791,
0
],
[
0.6755695939064026,
0.8244304060935974,
0.8867154717445374
],
[
0.3244304060935974,
0.8244304060935974,
0.8867154717445374
],
[
0.6755695939064026,
0.1755695939064026,
0.8867154717445374
],
[
0.8244304060935974,
0.3244304060935974,
0.11328451335430145
],
[
0.1755695939064026,
0.6755695939064026,
0.11328451335430145
],
[
0.3244304060935974,
0.1755695939064026,
0.8867154717445374
],
[
0.8244304060935974,
0.6755695939064026,
0.11328451335430145
],
[
0.1755695939064026,
0.3244304060935974,
0.11328451335430145
],
[
0.5,
0.37074965238571167,
0.4427412152290344
],
[
0.8707496523857117,
0,
0.4427412152290344
],
[
0.12925033271312714,
0,
0.4427412152290344
],
[
0,
0.8707496523857117,
0.5572587847709656
],
[
0,
0.12925033271312714,
0.5572587847709656
],
[
0.5,
0.6292503476142883,
0.4427412152290344
],
[
0.37074965238571167,
0.5,
0.5572587847709656
],
[
0.6292503476142883,
0.5,
0.5572587847709656
]
] |
{
"a": 13.62927532196045,
"b": 13.62927532196045,
"c": 7.6368560791015625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
SiO2
|
general_inorganic
| false
| null | 5.8166
| 0.019213
| -3.253618
| false
|
[
"oxide",
"silicate"
] | null |
mp-604908
|
[
"Co",
"Se"
] |
[
27,
27,
34,
34
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.743158757686615
],
[
0,
0.5,
0.2568412721157074
]
] |
{
"a": 3.588721513748169,
"b": 3.588721513748169,
"c": 5.575410842895508,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
CoSe
|
hard_negative
| false
| null | 0
| 0.120583
| -0.185502
| true
|
[
"metallic"
] | null |
mp-604910
|
[
"Mn",
"Se"
] |
[
25,
25,
34,
34
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.7503169775009155
],
[
0,
0.5,
0.24968299269676208
]
] |
{
"a": 3.6132891178131104,
"b": 3.6132891178131104,
"c": 6.246356010437012,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
MnSe
|
hard_negative
| false
| null | 0
| 0.023666
| -0.926235
| true
|
[
"metallic"
] | null |
mp-604914
|
[
"V",
"Se"
] |
[
23,
23,
34,
34
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.7376279830932617
],
[
0.5,
0,
0.2623719871044159
]
] |
{
"a": 3.6290299892425537,
"b": 3.6290299892425537,
"c": 6.5722222328186035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
VSe
|
hard_negative
| false
| null | 0
| 0.123153
| -0.682918
| true
|
[
"metallic"
] | null |
mp-604915
|
[
"Cr",
"Se"
] |
[
24,
24,
34,
34
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.2653760015964508
],
[
0.5,
0,
0.7346240282058716
]
] |
{
"a": 3.5303590297698975,
"b": 3.5303590297698975,
"c": 6.320517063140869,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
CrSe
|
hard_negative
| false
| null | 0
| 0.138821
| -0.536536
| true
|
[
"metallic"
] | null |
mp-610522
|
[
"Mn",
"As"
] |
[
25,
25,
25,
25,
33,
33
] | 6
| 2
|
[
[
0.5,
0,
0.35281801223754883
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.6471819877624512
],
[
0.5,
0,
0.7383260130882263
],
[
0,
0.5,
0.2616739869117737
]
] |
{
"a": 3.6150150299072266,
"b": 3.6150150299072266,
"c": 6.334917068481445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Mn2As
|
hard_negative
| false
| null | 0
| 0.016089
| -0.160625
| true
|
[
"metallic"
] | null |
mp-622570
|
[
"Ti",
"Cu"
] |
[
22,
22,
22,
22,
29,
29,
29,
29,
29,
29
] | 10
| 2
|
[
[
0.5,
0,
0.4392363429069519
],
[
0.5,
0,
0.8544281125068665
],
[
0,
0.5,
0.5607636570930481
],
[
0,
0.5,
0.14557191729545593
],
[
0.5,
0,
0.04399079829454422
],
[
0.5,
0,
0.24452781677246094
],
[
0.5,
0,
0.6645497679710388
],
[
0,
0.5,
0.7554721832275391
],
[
0,
0.5,
0.9560092091560364
],
[
0,
0.5,
0.3354502320289612
]
] |
{
"a": 3.119589328765869,
"b": 3.119589328765869,
"c": 13.927522659301758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Ti2Cu3
|
hard_negative
| false
| null | 0
| 0.002458
| -0.127568
| true
|
[
"metallic"
] | null |
mp-639690
|
[
"S",
"Pu"
] |
[
94,
94,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.5,
0,
0.7664972543716431
],
[
0,
0.5,
0.23350274562835693
],
[
0,
0.5,
0.8601762652397156
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0.13982373476028442
]
] |
{
"a": 3.9733498096466064,
"b": 3.9733498096466064,
"c": 7.7699971199035645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
PuS2
|
hard_negative
| false
| null | 0
| 0
| -1.594299
| true
|
[
"sulfide",
"metallic"
] | null |
mp-640045
|
[
"Ti",
"Bi"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 34
| 2
|
[
[
0.5,
0,
0.4253403842449188
],
[
0.8574577569961548,
0,
0.8495563864707947
],
[
0,
0.5,
0.08141908049583435
],
[
0,
0.1425422579050064,
0.15044361352920532
],
[
0,
0.8574577569961548,
0.15044361352920532
],
[
0.6425422430038452,
0.5,
0.15044361352920532
],
[
0.5,
0,
0.918580949306488
],
[
0.1425422579050064,
0,
0.8495563864707947
],
[
0.3574577271938324,
0.5,
0.15044361352920532
],
[
0.25,
0.75,
0
],
[
0.5,
0.3574577271938324,
0.8495563864707947
],
[
0,
0.5,
0.5746596455574036
],
[
0.75,
0.25,
0
],
[
0.5,
0.6425422430038452,
0.8495563864707947
],
[
0.75,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0.6645123958587646,
0.16451239585876465,
0.6541686654090881
],
[
0.5,
0.23652571439743042,
0.19052207469940186
],
[
0,
0,
0.5
],
[
0.16451239585876465,
0.6645123958587646,
0.34583136439323425
],
[
0.23652571439743042,
0.5,
0.8094779253005981
],
[
0.6645123958587646,
0.8354876041412354,
0.6541686654090881
],
[
0,
0.2634742856025696,
0.8094779253005981
],
[
0.7365257143974304,
0,
0.19052207469940186
],
[
0.5,
0.7634742856025696,
0.19052207469940186
],
[
0.2634742856025696,
0,
0.19052207469940186
],
[
0.33548760414123535,
0.8354876041412354,
0.6541686654090881
],
[
0.7634742856025696,
0.5,
0.8094779253005981
],
[
0.5,
0.5,
0.5
],
[
0,
0.7365257143974304,
0.8094779253005981
],
[
0.16451239585876465,
0.33548760414123535,
0.34583136439323425
],
[
0.8354876041412354,
0.33548760414123535,
0.34583136439323425
],
[
0.33548760414123535,
0.16451239585876465,
0.6541686654090881
],
[
0.8354876041412354,
0.6645123958587646,
0.34583136439323425
]
] |
{
"a": 10.288596153259277,
"b": 10.288596153259277,
"c": 7.430621147155762,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Ti8Bi9
|
hard_negative
| false
| null | 0
| 0
| -0.2105
| true
|
[
"metallic"
] | null |
mp-7097
|
[
"As",
"Th"
] |
[
90,
90,
33,
33,
33,
33
] | 6
| 2
|
[
[
0,
0.5,
0.28120288252830505
],
[
0.5,
0,
0.7187971472740173
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.6365869045257568
],
[
0.5,
0,
0.36341312527656555
]
] |
{
"a": 4.105760097503662,
"b": 4.105760097503662,
"c": 8.607760429382324,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
ThAs2
|
hard_negative
| false
| null | 0
| 0
| -1.215635
| true
|
[
"metallic"
] | null |
mp-7135
|
[
"S",
"Tb"
] |
[
65,
65,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.27342531085014343
],
[
0.5,
0,
0.726574718952179
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.3678990304470062
],
[
0,
0.5,
0.6321009993553162
]
] |
{
"a": 3.866429090499878,
"b": 3.866429090499878,
"c": 7.972586154937744,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TbS2
|
hard_negative
| false
| null | 0
| 0.07526
| -1.921638
| true
|
[
"sulfide",
"metallic"
] | null |
mp-7192
|
[
"Sc",
"Sb"
] |
[
21,
21,
21,
21,
51,
51
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.34447842836380005
],
[
0,
0.5,
0.6555215716362
],
[
0.5,
0,
0.7192094922065735
],
[
0,
0.5,
0.2807904779911041
]
] |
{
"a": 4.223977088928223,
"b": 4.223977088928223,
"c": 7.853163719177246,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Sc2Sb
|
hard_negative
| false
| null | 0
| 0
| -0.88042
| true
|
[
"metallic"
] | null |
mp-725294
|
[
"Te",
"I"
] |
[
52,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16
| 2
|
[
[
0,
0.5,
0.9116129875183105
],
[
0.5,
0,
0.08838699758052826
],
[
0.23389700055122375,
0.5,
0.9039450287818909
],
[
0.7661030292510986,
0.5,
0.9039450287818909
],
[
0,
0.7338969707489014,
0.9039450287818909
],
[
0,
0.26610299944877625,
0.9039450287818909
],
[
0.26610299944877625,
0,
0.09605500102043152
],
[
0.7338969707489014,
0,
0.09605500102043152
],
[
0.5,
0.7661030292510986,
0.09605500102043152
],
[
0.5,
0.23389700055122375,
0.09605500102043152
],
[
0,
0.5,
0.4079200029373169
],
[
0.5,
0,
0.5920799970626831
],
[
0,
0,
0.7546030282974243
],
[
0.5,
0.5,
0.7546030282974243
],
[
0.5,
0.5,
0.24539700150489807
],
[
0,
0,
0.24539700150489807
]
] |
{
"a": 12.738044738769531,
"b": 12.738044738769531,
"c": 5.947278022766113,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TeI7
|
hard_negative
| false
| null | 0
| 0
| -0.267606
| true
|
[
"halide",
"metallic"
] | null |
mp-726332
|
[
"N",
"S"
] |
[
16,
16,
7,
7
] | 4
| 2
|
[
[
0,
0.5,
0.17848500609397888
],
[
0.5,
0,
0.8215150237083435
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.642317056655884,
"b": 3.642317056655884,
"c": 3.6339380741119385,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
SN
|
hard_negative
| false
| null | 0
| 1.126452
| 1.126452
| true
|
[
"sulfide",
"metallic"
] | null |
mp-7474
|
[
"Cu",
"As"
] |
[
29,
29,
29,
29,
33,
33
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.2999563217163086
],
[
0,
0.5,
0.7000436782836914
],
[
0.5,
0,
0.7130104303359985
],
[
0,
0.5,
0.28698956966400146
]
] |
{
"a": 3.773566722869873,
"b": 3.773566722869873,
"c": 5.879378318786621,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Cu2As
|
hard_negative
| false
| null | 0
| 0.016657
| 0.016657
| true
|
[
"metallic"
] | null |
mp-7487
|
[
"O",
"Ba"
] |
[
56,
56,
8,
8
] | 4
| 2
|
[
[
0.5,
0,
0.272460013628006
],
[
0,
0.5,
0.7275400161743164
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.759216785430908,
"b": 4.759216785430908,
"c": 3.951356887817383,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
BaO
|
general_inorganic
| false
| null | 2.7678
| 0.131665
| -2.691978
| false
|
[
"oxide"
] | null |
mp-7568
|
[
"Sb",
"Th"
] |
[
90,
90,
51,
51,
51,
51
] | 6
| 2
|
[
[
0.5,
0,
0.2773859202861786
],
[
0,
0.5,
0.7226141095161438
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.6344324946403503
],
[
0,
0.5,
0.36556747555732727
]
] |
{
"a": 4.407517433166504,
"b": 4.407517433166504,
"c": 9.204717636108398,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
ThSb2
|
hard_negative
| false
| null | 0
| 0
| -0.923205
| true
|
[
"metallic"
] | null |
mp-7698
|
[
"S",
"Nd"
] |
[
60,
60,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.7256150245666504
],
[
0.5,
0,
0.274385005235672
],
[
0,
0.5,
0.36685699224472046
],
[
0.5,
0,
0.6331430077552795
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.973267078399658,
"b": 3.973267078399658,
"c": 8.233064651489258,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
NdS2
|
hard_negative
| false
| null | 0
| 0.077645
| -1.938291
| true
|
[
"sulfide",
"metallic"
] | null |
mp-7859
|
[
"S",
"Zr"
] |
[
40,
40,
16,
16
] | 4
| 2
|
[
[
0,
0.5,
0.816858172416687
],
[
0.5,
0,
0.18314185738563538
],
[
0,
0.5,
0.3019248843193054
],
[
0.5,
0,
0.6980751156806946
]
] |
{
"a": 3.587743043899536,
"b": 3.587743043899536,
"c": 5.599074840545654,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
ZrS
|
hard_negative
| false
| null | 0
| 0
| -1.68456
| true
|
[
"sulfide",
"metallic"
] | null |
mp-849092
|
[
"S",
"Ni"
] |
[
28,
28,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.5,
0,
0.4268069863319397
],
[
0,
0.5,
0.5731930136680603
],
[
0,
0,
0
],
[
0.5,
0,
0.645425021648407
],
[
0,
0.5,
0.3545750081539154
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.2227540016174316,
"b": 3.2227540016174316,
"c": 10.149785995483398,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
NiS2
|
hard_negative
| false
| null | 0
| 0.305602
| -0.285924
| true
|
[
"sulfide",
"metallic"
] | null |
mp-8732
|
[
"Se",
"Ta"
] |
[
73,
73,
73,
73,
34,
34
] | 6
| 2
|
[
[
0.5,
0,
0.7668342590332031
],
[
0,
0.5,
0.23316575586795807
],
[
0,
0.5,
0.9256590604782104
],
[
0.5,
0,
0.07434090971946716
],
[
0,
0.5,
0.6478056907653809
],
[
0.5,
0,
0.35219427943229675
]
] |
{
"a": 3.3825883865356445,
"b": 3.3825883865356445,
"c": 10.23734188079834,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Ta2Se
|
hard_negative
| false
| null | 0
| 0
| -0.512051
| true
|
[
"metallic"
] | null |
mp-973750
|
[
"Te",
"Lu"
] |
[
71,
71,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.2708440124988556
],
[
0.5,
0,
0.7291560173034668
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.6276080012321472
],
[
0.5,
0,
0.3723919987678528
]
] |
{
"a": 4.415897846221924,
"b": 4.415897846221924,
"c": 8.715547561645508,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
LuTe2
|
hard_negative
| false
| null | 0
| 0.0956
| -1.298998
| true
|
[
"metallic"
] | null |
mp-975652
|
[
"Te",
"Pr"
] |
[
59,
59,
52,
52,
52,
52
] | 6
| 2
|
[
[
0.5,
0,
0.27175238728523254
],
[
0,
0.5,
0.7282475829124451
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.630013644695282
],
[
0,
0.5,
0.369986355304718
]
] |
{
"a": 4.528005599975586,
"b": 4.528005599975586,
"c": 9.255685806274414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
PrTe2
|
hard_negative
| false
| null | 0
| 0
| -1.485818
| true
|
[
"metallic"
] | null |
mp-9978
|
[
"Se",
"Er"
] |
[
68,
68,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7269219160079956
],
[
0.5,
0,
0.2730780839920044
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.6296706199645996
],
[
0,
0.5,
0.3703294098377228
]
] |
{
"a": 4.033401012420654,
"b": 4.033401012420654,
"c": 8.222223281860352,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
ErSe2
|
hard_negative
| false
| null | 0
| 0.067317
| -1.744228
| true
|
[
"metallic"
] | null |
mp-998972
|
[
"Ti",
"Au"
] |
[
22,
22,
79,
79
] | 4
| 2
|
[
[
0,
0.5,
0.8644988536834717
],
[
0.5,
0,
0.13550114631652832
],
[
0,
0.5,
0.36034485697746277
],
[
0.5,
0,
0.6396551728248596
]
] |
{
"a": 3.3222622871398926,
"b": 3.3222622871398926,
"c": 6.102921962738037,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TiAu
|
hard_negative
| false
| null | 0
| 0
| -0.475908
| true
|
[
"metallic"
] | null |
mp-999133
|
[
"Pd",
"Ta"
] |
[
73,
73,
46,
46
] | 4
| 2
|
[
[
0,
0.5,
0.8548160791397095
],
[
0.5,
0,
0.14518393576145172
],
[
0,
0.5,
0.36906126141548157
],
[
0.5,
0,
0.630938708782196
]
] |
{
"a": 3.2874317169189453,
"b": 3.2874317169189453,
"c": 6.083387851715088,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TaPd
|
hard_negative
| false
| null | 0
| 0
| -0.366912
| true
|
[
"metallic"
] | null |
mp-1019078
|
[
"N",
"Re"
] |
[
75,
75,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.19003599882125854,
0.75
],
[
0.5,
0.8099640011787415,
0.25
],
[
0.8233450055122375,
0.6982089877128601,
0.6916840076446533
],
[
0.17665499448776245,
0.6982089877128601,
0.8083159923553467
],
[
0.17665499448776245,
0.3017910122871399,
0.3083159923553467
],
[
0.8233450055122375,
0.3017910122871399,
0.19168399274349213
]
] |
{
"a": 4.241629123687744,
"b": 2.9571800231933594,
"c": 4.994145393371582,
"alpha": 90,
"beta": 114.15518951416016,
"gamma": 90
}
| 13
|
ReN2
|
hard_negative
| false
| null | 0
| 0.151584
| 0.11204
| true
|
[
"metallic"
] | null |
mp-1042656
|
[
"O",
"W"
] |
[
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
|
[
[
0.5,
0.3447290062904358,
0.75
],
[
0.5,
0.6552709937095642,
0.25
],
[
0.759568989276886,
0.1694280058145523,
0.4939889907836914
],
[
0.24043099582195282,
0.1694280058145523,
0.006010999903082848
],
[
0.24043099582195282,
0.8305720090866089,
0.5060110092163086
],
[
0.759568989276886,
0.8305720090866089,
0.9939889907836914
],
[
0.9542949795722961,
0.3443790078163147,
0.8684009909629822
],
[
0.045705001801252365,
0.3443790078163147,
0.6315990090370178
],
[
0.045705001801252365,
0.6556209921836853,
0.13159899413585663
],
[
0.9542949795722961,
0.6556209921836853,
0.3684009909629822
],
[
0.47698599100112915,
0.8903300166130066,
0.39494699239730835
],
[
0.5230140089988708,
0.8903300166130066,
0.10505300015211105
],
[
0.5230140089988708,
0.1096699982881546,
0.6050530076026917
],
[
0.47698599100112915,
0.1096699982881546,
0.8949469923973083
],
[
0.5162969827651978,
0.6025490164756775,
0.8819630146026611
],
[
0.48370298743247986,
0.6025490164756775,
0.6180369853973389
],
[
0.48370298743247986,
0.3974510133266449,
0.11803700029850006
],
[
0.5162969827651978,
0.3974510133266449,
0.38196301460266113
],
[
0.9579309821128845,
0.8936989903450012,
0.8912469744682312
],
[
0.042068999260663986,
0.10630100220441818,
0.10875300318002701
],
[
0.042068999260663986,
0.8936989903450012,
0.6087530255317688
],
[
0.9579309821128845,
0.10630100220441818,
0.3912470042705536
]
] |
{
"a": 5.072256088256836,
"b": 5.8531670570373535,
"c": 10.84266185760498,
"alpha": 90,
"beta": 117.24356079101562,
"gamma": 90
}
| 13
|
W3O8
|
general_inorganic
| false
| null | 1.8294
| 0.090626
| -2.058182
| false
|
[
"oxide"
] | null |
mp-1080854
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 54
| 2
|
[
[
0.0644177719950676,
0.8241618871688843,
0.0089239701628685
],
[
0.9355822205543518,
0.8241618871688843,
0.4910760223865509
],
[
0.9355822205543518,
0.17583811283111572,
0.9910760521888733
],
[
0.0644177719950676,
0.17583811283111572,
0.5089239478111267
],
[
0.3099929392337799,
0.39782291650772095,
0.055649708956480026
],
[
0.6900070309638977,
0.39782291650772095,
0.44435030221939087
],
[
0.6900070309638977,
0.602177083492279,
0.9443503022193909
],
[
0.3099929392337799,
0.602177083492279,
0.5556496977806091
],
[
0.7117558121681213,
0.648196280002594,
0.3214592933654785
],
[
0.2882441580295563,
0.648196280002594,
0.17854070663452148
],
[
0.2882441580295563,
0.351803719997406,
0.6785407066345215
],
[
0.7117558121681213,
0.351803719997406,
0.8214592933654785
],
[
0.72713702917099,
0.3467240333557129,
0.07893276959657669
],
[
0.27286297082901,
0.3467240333557129,
0.4210672378540039
],
[
0.27286297082901,
0.6532759666442871,
0.9210672378540039
],
[
0.72713702917099,
0.6532759666442871,
0.5789327621459961
],
[
0,
0.49590495228767395,
0.75
],
[
0,
0.5040950775146484,
0.25
],
[
0.8694301247596741,
0.7211527824401855,
0.9706646203994751
],
[
0.13056989014148712,
0.7211527824401855,
0.5293353796005249
],
[
0.13056989014148712,
0.27884724736213684,
0.029335390776395798
],
[
0.8694301247596741,
0.27884724736213684,
0.4706646203994751
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.1907382756471634,
0.797718346118927,
0.9536178112030029
],
[
0.8092617392539978,
0.797718346118927,
0.5463821887969971
],
[
0.8092617392539978,
0.202281653881073,
0.04638218879699707
],
[
0.1907382756471634,
0.202281653881073,
0.45361781120300293
],
[
0.19219066202640533,
0.7752135992050171,
0.10605181753635406
],
[
0.8078093528747559,
0.7752135992050171,
0.39394816756248474
],
[
0.8078093528747559,
0.2247864007949829,
0.8939481973648071
],
[
0.19219066202640533,
0.2247864007949829,
0.6060518026351929
],
[
0.2744058668613434,
0.509809136390686,
0.9777681231498718
],
[
0.7255941033363342,
0.509809136390686,
0.5222318768501282
],
[
0.7255941033363342,
0.49019086360931396,
0.022231869399547577
],
[
0.2744058668613434,
0.49019086360931396,
0.4777681231498718
],
[
0.5126889944076538,
0.3080412447452545,
0.07603739947080612
],
[
0.4873109757900238,
0.3080412447452545,
0.4239625930786133
],
[
0.4873109757900238,
0.6919587850570679,
0.9239625930786133
],
[
0.5126889944076538,
0.6919587850570679,
0.5760374069213867
],
[
0.31986889243125916,
0.4945690631866455,
0.13622120022773743
],
[
0.6801310777664185,
0.4945690631866455,
0.3637787997722626
],
[
0.6801310777664185,
0.5054309368133545,
0.863778829574585
],
[
0.31986889243125916,
0.5054309368133545,
0.636221170425415
],
[
0.8582316040992737,
0.6115143299102783,
0.2761002480983734
],
[
0.1417684257030487,
0.6115143299102783,
0.2238997519016266
],
[
0.1417684257030487,
0.3884856700897217,
0.7238997220993042
],
[
0.8582316040992737,
0.3884856700897217,
0.7761002779006958
],
[
0.5,
0.6994072198867798,
0.25
],
[
0.5,
0.3005928099155426,
0.75
],
[
0.8724116086959839,
0.39210471510887146,
0.17394401133060455
],
[
0.1275883913040161,
0.39210471510887146,
0.32605600357055664
],
[
0.1275883913040161,
0.6078952550888062,
0.8260560035705566
],
[
0.8724116086959839,
0.6078952550888062,
0.6739439964294434
]
] |
{
"a": 12.480957984924316,
"b": 14.900275230407715,
"c": 29.079681396484375,
"alpha": 90,
"beta": 114.1666259765625,
"gamma": 90
}
| 13
|
CeSe2
|
general_inorganic
| false
| null | 1.0131
| 0.545037
| -1.394091
| false
| null | null |
mp-1098705
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.29204198718070984,
0.7591729760169983,
0.5624409914016724
],
[
0.7079579830169678,
0.7591729760169983,
0.9375590085983276
],
[
0.7079579830169678,
0.24082699418067932,
0.43755900859832764
],
[
0.29204198718070984,
0.24082699418067932,
0.06244099885225296
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.7028930187225342,
0.75
],
[
0.5,
0.2971070110797882,
0.25
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 7.343253135681152,
"b": 7.392514228820801,
"c": 15.33813190460205,
"alpha": 90,
"beta": 113.01372528076172,
"gamma": 90
}
| 13
|
CeSe2
|
general_inorganic
| false
| null | 0.2493
| 0.640969
| -1.29816
| false
| null | null |
mp-1197211
|
[
"O",
"Sb"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 66
| 2
|
[
[
0.5,
0.6927379965782166,
0.75
],
[
0.5,
0.30726200342178345,
0.25
],
[
0.753911018371582,
0.007679999805986881,
0.2535809874534607
],
[
0.24608899652957916,
0.9923200011253357,
0.7464190125465393
],
[
0.24608899652957916,
0.007679999805986881,
0.2464189976453781
],
[
0.753911018371582,
0.9923200011253357,
0.7535809874534607
],
[
0.7427819967269897,
0.6472319960594177,
0.25047600269317627
],
[
0.25721800327301025,
0.3527680039405823,
0.7495239973068237
],
[
0.25721800327301025,
0.6472319960594177,
0.24952399730682373
],
[
0.7427819967269897,
0.3527680039405823,
0.7504760026931763
],
[
0.7458680272102356,
0.15172900259494781,
0.9987350106239319
],
[
0.2541320025920868,
0.8482710123062134,
0.0012649999698624015
],
[
0.2541320025920868,
0.15172900259494781,
0.5012649893760681
],
[
0.7458680272102356,
0.8482710123062134,
0.4987350106239319
],
[
0.7680760025978088,
0.5054389834403992,
0.018357999622821808
],
[
0.23192399740219116,
0.49456098675727844,
0.9816420078277588
],
[
0.23192399740219116,
0.5054389834403992,
0.4816420078277588
],
[
0.7680760025978088,
0.49456098675727844,
0.5183579921722412
],
[
0.4413110017776489,
0.8367379903793335,
0.8259860277175903
],
[
0.5586889982223511,
0.1632619947195053,
0.17401400208473206
],
[
0.5586889982223511,
0.8367379903793335,
0.6740139722824097
],
[
0.4413110017776489,
0.1632619947195053,
0.32598599791526794
],
[
0.4663569927215576,
0.5105839967727661,
0.8352370262145996
],
[
0.5336430072784424,
0.4894160032272339,
0.16476300358772278
],
[
0.5336430072784424,
0.5105839967727661,
0.6647629737854004
],
[
0.4663569927215576,
0.4894160032272339,
0.3352369964122772
],
[
0.23451800644397736,
0.660772979259491,
0.5824639797210693
],
[
0.7654820084571838,
0.33922699093818665,
0.4175359904766083
],
[
0.7654820084571838,
0.660772979259491,
0.9175360202789307
],
[
0.23451800644397736,
0.33922699093818665,
0.08246400207281113
],
[
0.9156870245933533,
0.8254830241203308,
0.3233239948749542
],
[
0.08431299775838852,
0.17451700568199158,
0.6766759753227234
],
[
0.08431299775838852,
0.8254830241203308,
0.17667600512504578
],
[
0.9156870245933533,
0.17451700568199158,
0.8233240246772766
],
[
0.7694829702377319,
0.9999229907989502,
0.407370001077652
],
[
0.23051699995994568,
0.00007699999696342275,
0.5926300287246704
],
[
0.23051699995994568,
0.9999229907989502,
0.09262999892234802
],
[
0.7694829702377319,
0.00007699999696342275,
0.9073699712753296
],
[
0.7136430144309998,
0.006453000009059906,
0.09072999656200409
],
[
0.28635698556900024,
0.9935470223426819,
0.9092699885368347
],
[
0.28635698556900024,
0.006453000009059906,
0.4092699885368347
],
[
0.7136430144309998,
0.9935470223426819,
0.5907300114631653
],
[
0.7078250050544739,
0.6493480205535889,
0.09248100221157074
],
[
0.2921749949455261,
0.3506520092487335,
0.9075189828872681
],
[
0.2921749949455261,
0.6493480205535889,
0.40751901268959045
],
[
0.7078250050544739,
0.3506520092487335,
0.5924810171127319
],
[
0.7675589919090271,
0.6668239831924438,
0.4101879894733429
],
[
0.2324409931898117,
0.33317598700523376,
0.5898119807243347
],
[
0.2324409931898117,
0.6668239831924438,
0.08981200307607651
],
[
0.7675589919090271,
0.33317598700523376,
0.9101880192756653
],
[
0.727869987487793,
0.3258480131626129,
0.07651200145483017
],
[
0.27213001251220703,
0.6741520166397095,
0.9234880208969116
],
[
0.27213001251220703,
0.3258480131626129,
0.42348799109458923
],
[
0.727869987487793,
0.6741520166397095,
0.5765119791030884
],
[
0.45215100049972534,
0.1654839962720871,
0.8374919891357422
],
[
0.5478489995002747,
0.8345159888267517,
0.16250799596309662
],
[
0.5478489995002747,
0.1654839962720871,
0.6625080108642578
],
[
0.45215100049972534,
0.8345159888267517,
0.3374919891357422
],
[
0.029927000403404236,
0.148376002907753,
0.15055400133132935
],
[
0.9700729846954346,
0.8516240119934082,
0.8494459986686707
],
[
0.9700729846954346,
0.148376002907753,
0.34944599866867065
],
[
0.029927000403404236,
0.8516240119934082,
0.6505540013313293
],
[
0.04984600096940994,
0.500698983669281,
0.15914300084114075
],
[
0.9501540064811707,
0.4993009865283966,
0.8408570289611816
],
[
0.9501540064811707,
0.500698983669281,
0.34085699915885925
],
[
0.04984600096940994,
0.4993009865283966,
0.6591429710388184
]
] |
{
"a": 9.564820289611816,
"b": 8.985675811767578,
"c": 13.81055736541748,
"alpha": 90,
"beta": 133.43746948242188,
"gamma": 90
}
| 13
|
Sb3O8
|
hard_negative
| false
| null | 0.0013
| 0.052863
| -1.615715
| false
|
[
"oxide"
] | null |
mp-1205379
|
[
"H",
"Ge"
] |
[
32,
32,
32,
32,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 2
|
[
[
0.7682247161865234,
0.9237464666366577,
0.8430191278457642
],
[
0.23177531361579895,
0.9237464666366577,
0.6569808721542358
],
[
0.23177531361579895,
0.0762535110116005,
0.15698085725307465
],
[
0.7682247161865234,
0.0762535110116005,
0.34301915764808655
],
[
0.8157995343208313,
0.6344968676567078,
0.8977662324905396
],
[
0.1842004954814911,
0.6344968676567078,
0.6022337675094604
],
[
0.1842004954814911,
0.36550313234329224,
0.10223378241062164
],
[
0.8157995343208313,
0.36550313234329224,
0.39776623249053955
],
[
0.736578643321991,
0.07746181637048721,
0.958751916885376
],
[
0.26342135667800903,
0.07746181637048721,
0.541248083114624
],
[
0.26342135667800903,
0.922538161277771,
0.041248079389333725
],
[
0.736578643321991,
0.922538161277771,
0.458751916885376
],
[
0.6227412819862366,
0.9204874038696289,
0.6901490092277527
],
[
0.3772587478160858,
0.9204874038696289,
0.8098509907722473
],
[
0.3772587478160858,
0.07951261103153229,
0.3098509907722473
],
[
0.6227412819862366,
0.07951261103153229,
0.19014900922775269
],
[
0.8981552720069885,
0.06242828816175461,
0.8248363137245178
],
[
0.10184472799301147,
0.06242828816175461,
0.6751636862754822
],
[
0.10184472799301147,
0.9375717043876648,
0.1751636564731598
],
[
0.8981552720069885,
0.9375717043876648,
0.3248363435268402
]
] |
{
"a": 9.744148254394531,
"b": 4.935579299926758,
"c": 9.904160499572754,
"alpha": 90,
"beta": 117.57425689697266,
"gamma": 90
}
| 13
|
GeH4
|
general_inorganic
| false
| null | 5.7745
| 0.008005
| -0.027599
| false
| null | null |
mp-1213423
|
[
"As",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 40
| 2
|
[
[
0,
0.03418499976396561,
0.75
],
[
0,
0.965815007686615,
0.25
],
[
0.624871015548706,
0.2463040053844452,
0.9998720288276672
],
[
0.37512901425361633,
0.7536960244178772,
0.00012799999967683107
],
[
0.37512901425361633,
0.2463040053844452,
0.5001279711723328
],
[
0.624871015548706,
0.7536960244178772,
0.49987199902534485
],
[
0.7605040073394775,
0.4554060101509094,
0.7507089972496033
],
[
0.23949599266052246,
0.5445939898490906,
0.24929100275039673
],
[
0.23949599266052246,
0.4554060101509094,
0.7492910027503967
],
[
0.7605040073394775,
0.5445939898490906,
0.25070899724960327
],
[
0.5,
0.0843610018491745,
0.75
],
[
0.5,
0.9156389832496643,
0.25
],
[
0.8660569787025452,
0.2600640058517456,
0.4914880096912384
],
[
0.13394300639629364,
0.7399359941482544,
0.508512020111084
],
[
0.13394300639629364,
0.2600640058517456,
0.008511999621987343
],
[
0.8660569787025452,
0.7399359941482544,
0.991487979888916
],
[
0.8400220274925232,
0.044498998671770096,
0.32873600721359253
],
[
0.1599780023097992,
0.9555010199546814,
0.6712639927864075
],
[
0.1599780023097992,
0.044498998671770096,
0.17126399278640747
],
[
0.8400220274925232,
0.9555010199546814,
0.8287360072135925
],
[
0.7139390110969543,
0.26489099860191345,
0.5785920023918152
],
[
0.28606098890304565,
0.7351089715957642,
0.4214079976081848
],
[
0.28606098890304565,
0.26489099860191345,
0.9214079976081848
],
[
0.7139390110969543,
0.7351089715957642,
0.07859200239181519
],
[
0.8112390041351318,
0.2272389978170395,
0.9220250248908997
],
[
0.18876099586486816,
0.7727609872817993,
0.07797499746084213
],
[
0.18876099586486816,
0.2272389978170395,
0.5779749751091003
],
[
0.8112390041351318,
0.7727609872817993,
0.42202499508857727
],
[
0.9232199788093567,
0.5411999821662903,
0.6589229702949524
],
[
0.07677999883890152,
0.45879998803138733,
0.3410769999027252
],
[
0.07677999883890152,
0.5411999821662903,
0.8410770297050476
],
[
0.9232199788093567,
0.45879998803138733,
0.15892300009727478
],
[
0.5454239845275879,
0.6042140126228333,
0.833200991153717
],
[
0.4545759856700897,
0.39578598737716675,
0.16679899394512177
],
[
0.4545759856700897,
0.6042140126228333,
0.666799008846283
],
[
0.5454239845275879,
0.39578598737716675,
0.33320099115371704
],
[
0.39165198802948,
0.0957769975066185,
0.3435400128364563
],
[
0.60834801197052,
0.9042230248451233,
0.6564599871635437
],
[
0.60834801197052,
0.0957769975066185,
0.1564600020647049
],
[
0.39165198802948,
0.9042230248451233,
0.8435400128364563
]
] |
{
"a": 12.367714881896973,
"b": 5.997435092926025,
"c": 18.725955963134766,
"alpha": 90,
"beta": 130.67222595214844,
"gamma": 90
}
| 13
|
Eu2As3
|
hard_negative
| false
| null | 0
| 0.00183
| -0.940168
| true
|
[
"metallic"
] | null |
mp-1213665
|
[
"Sb",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 40
| 2
|
[
[
0,
0.04932599887251854,
0.25
],
[
0,
0.9506739974021912,
0.75
],
[
0.7532680034637451,
0.44955798983573914,
0.2489520013332367
],
[
0.24673199653625488,
0.5504419803619385,
0.7510480284690857
],
[
0.24673199653625488,
0.44955798983573914,
0.2510479986667633
],
[
0.7532680034637451,
0.5504419803619385,
0.7489519715309143
],
[
0.5,
0.06951700150966644,
0.25
],
[
0.5,
0.9304829835891724,
0.75
],
[
0.8740730285644531,
0.24895499646663666,
0.9971920251846313
],
[
0.12592700123786926,
0.7510449886322021,
0.002807999961078167
],
[
0.12592700123786926,
0.24895499646663666,
0.5028079748153687
],
[
0.8740730285644531,
0.7510449886322021,
0.49719199538230896
],
[
0.6250720024108887,
0.2546899914741516,
0.4987899959087372
],
[
0.37492799758911133,
0.7453100085258484,
0.5012099742889404
],
[
0.37492799758911133,
0.2546899914741516,
0.0012100000167265534
],
[
0.6250720024108887,
0.7453100085258484,
0.9987900257110596
],
[
0.8660169839859009,
0.061765000224113464,
0.8393740057945251
],
[
0.13398300111293793,
0.9382349848747253,
0.16062599420547485
],
[
0.13398300111293793,
0.061765000224113464,
0.6606259942054749
],
[
0.8660169839859009,
0.9382349848747253,
0.33937400579452515
],
[
0.6993560194969177,
0.25193899869918823,
0.07095800340175629
],
[
0.30064401030540466,
0.7480610013008118,
0.9290419816970825
],
[
0.30064401030540466,
0.25193899869918823,
0.4290420114994049
],
[
0.6993560194969177,
0.7480610013008118,
0.5709580183029175
],
[
0.8094789981842041,
0.24514800310134888,
0.43027201294898987
],
[
0.1905210018157959,
0.7548519968986511,
0.5697280168533325
],
[
0.1905210018157959,
0.24514800310134888,
0.06972800195217133
],
[
0.8094789981842041,
0.7548519968986511,
0.9302719831466675
],
[
0.9329569935798645,
0.568526029586792,
0.1527779996395111
],
[
0.0670429989695549,
0.4314740002155304,
0.8472219705581665
],
[
0.0670429989695549,
0.568526029586792,
0.3472220003604889
],
[
0.9329569935798645,
0.4314740002155304,
0.6527780294418335
],
[
0.39103901386260986,
0.08550599962472916,
0.8506929874420166
],
[
0.6089609861373901,
0.914493978023529,
0.1493069976568222
],
[
0.6089609861373901,
0.08550599962472916,
0.6493070125579834
],
[
0.39103901386260986,
0.914493978023529,
0.3506929874420166
],
[
0.5593519806861877,
0.5843650102615356,
0.3439539968967438
],
[
0.44064798951148987,
0.41563498973846436,
0.6560459733009338
],
[
0.44064798951148987,
0.5843650102615356,
0.15604600310325623
],
[
0.5593519806861877,
0.41563498973846436,
0.8439540266990662
]
] |
{
"a": 13.146611213684082,
"b": 6.423661231994629,
"c": 19.868932723999023,
"alpha": 90,
"beta": 131.31924438476562,
"gamma": 90
}
| 13
|
Eu2Sb3
|
hard_negative
| false
| null | 0
| 0.00668
| -0.931456
| true
|
[
"metallic"
] | null |
mp-1227634
|
[
"Be",
"B"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
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
] | 58
| 2
|
[
[
0.0952569991350174,
0.3101949989795685,
0.6388720273971558
],
[
0.0952569991350174,
0.6898049712181091,
0.13887199759483337
],
[
0.24732999503612518,
0.8487920165061951,
0.30890101194381714
],
[
0.24732999503612518,
0.15120799839496613,
0.8089010119438171
],
[
0.9047430157661438,
0.6898049712181091,
0.3611280024051666
],
[
0.9047430157661438,
0.3101949989795685,
0.8611279726028442
],
[
0.7526699900627136,
0.15120799839496613,
0.6910989880561829
],
[
0.7526699900627136,
0.8487920165061951,
0.19109900295734406
],
[
0.5764960050582886,
0.33096399903297424,
0.428166002035141
],
[
0.5764960050582886,
0.6690359711647034,
0.9281659722328186
],
[
0.24200600385665894,
0.8385949730873108,
0.582302987575531
],
[
0.24200600385665894,
0.16140499711036682,
0.0823030024766922
],
[
0.4235039949417114,
0.6690359711647034,
0.5718340277671814
],
[
0.4235039949417114,
0.33096399903297424,
0.07183399796485901
],
[
0.7579939961433411,
0.16140499711036682,
0.417697012424469
],
[
0.7579939961433411,
0.8385949730873108,
0.917697012424469
],
[
0.9825509786605835,
0.9187970161437988,
0.8323649764060974
],
[
0.82675701379776,
0.38608500361442566,
0.16494199633598328
],
[
0.9825509786605835,
0.08120299875736237,
0.3323650062084198
],
[
0.82675701379776,
0.6139150261878967,
0.6649420261383057
],
[
0.017449000850319862,
0.08120299875736237,
0.1676349937915802
],
[
0.17324300110340118,
0.6139150261878967,
0.8350579738616943
],
[
0.017449000850319862,
0.9187970161437988,
0.6676350235939026
],
[
0.17324300110340118,
0.38608500361442566,
0.3350580036640167
],
[
0.690759003162384,
0.347339004278183,
0.6418960094451904
],
[
0.690759003162384,
0.6526610255241394,
0.14189599454402924
],
[
0.007950999774038792,
0.8925229907035828,
0.3911210000514984
],
[
0.007950999774038792,
0.10747700184583664,
0.891120970249176
],
[
0.30924099683761597,
0.6526610255241394,
0.35810399055480957
],
[
0.30924099683761597,
0.347339004278183,
0.8581039905548096
],
[
0.992048978805542,
0.10747700184583664,
0.608879029750824
],
[
0.992048978805542,
0.8925229907035828,
0.10887899994850159
],
[
0.4924730062484741,
0.4984799921512604,
0.33219200372695923
],
[
0.4924730062484741,
0.5015199780464172,
0.8321920037269592
],
[
0.3301849961280823,
0.016279000788927078,
0.6667129993438721
],
[
0.3301849961280823,
0.9837210178375244,
0.16671299934387207
],
[
0.5075269937515259,
0.5015199780464172,
0.6678079962730408
],
[
0.5075269937515259,
0.4984799921512604,
0.16780799627304077
],
[
0.6698150038719177,
0.9837210178375244,
0.33328700065612793
],
[
0.6698150038719177,
0.016279000788927078,
0.8332870006561279
],
[
0.15976500511169434,
0.8338410258293152,
0.00913699995726347
],
[
0.6693689823150635,
0.3340179920196533,
0.9804679751396179
],
[
0.15976500511169434,
0.1661590039730072,
0.509136974811554
],
[
0.6693689823150635,
0.6659820079803467,
0.4804680049419403
],
[
0.8402349948883057,
0.1661590039730072,
0.990863025188446
],
[
0.33063098788261414,
0.6659820079803467,
0.01953200064599514
],
[
0.8402349948883057,
0.8338410258293152,
0.49086299538612366
],
[
0.33063098788261414,
0.3340179920196533,
0.5195320248603821
],
[
0.8514590263366699,
0.49172499775886536,
0.5170720219612122
],
[
0.8514590263366699,
0.5082749724388123,
0.017071999609470367
],
[
0.33007800579071045,
0.000029000000722589903,
0.49639299511909485
],
[
0.33007800579071045,
0.9999709725379944,
0.9963930249214172
],
[
0.14854100346565247,
0.5082749724388123,
0.48292800784111023
],
[
0.14854100346565247,
0.49172499775886536,
0.9829279780387878
],
[
0.6699219942092896,
0.9999709725379944,
0.5036069750785828
],
[
0.6699219942092896,
0.000029000000722589903,
0.0036069999914616346
],
[
0,
0.4526369869709015,
0.75
],
[
0,
0.5473629832267761,
0.25
]
] |
{
"a": 5.138780117034912,
"b": 9.20514965057373,
"c": 10.287659645080566,
"alpha": 90,
"beta": 119.75004577636719,
"gamma": 90
}
| 13
|
Be4B25
|
hard_negative
| false
| null | 0
| 0.213313
| 0.210431
| true
|
[
"metallic"
] | null |
mp-1776732
|
[
"O",
"Bi"
] |
[
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
| 2
|
[
[
0.3493014872074127,
0.9606980085372925,
0.10107500106096268
],
[
0.6506984829902649,
0.039301998913288116,
0.8989250063896179
],
[
0.3493014872074127,
0.039301998913288116,
0.6010749936103821
],
[
0.6506984829902649,
0.9606980085372925,
0.3989250063896179
],
[
0.8081604838371277,
0.9909890294075012,
0.05892600119113922
],
[
0.19183950126171112,
0.009011000394821167,
0.941074013710022
],
[
0.8081604838371277,
0.009011000394821167,
0.558925986289978
],
[
0.19183950126171112,
0.9909890294075012,
0.441074013710022
],
[
0.6355975270271301,
0.46784698963165283,
0.3950969874858856
],
[
0.36440250277519226,
0.5321530103683472,
0.604902982711792
],
[
0.6355975270271301,
0.5321530103683472,
0.895097017288208
],
[
0.5,
0.9457929730415344,
0.75
],
[
0.5,
0.05420700088143349,
0.25
],
[
0.36440250277519226,
0.46784698963165283,
0.10490299761295319
]
] |
{
"a": 4.252522945404053,
"b": 4.168817043304443,
"c": 14.56495189666748,
"alpha": 90,
"beta": 106.84502410888672,
"gamma": 90
}
| 13
|
Bi2O5
|
hard_negative
| false
| null | 0
| 0.226295
| -1.024931
| true
|
[
"oxide",
"metallic"
] | null |
mp-2022276
|
[
"Te",
"Au"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
79,
79,
79,
79
] | 12
| 2
|
[
[
0.3072635233402252,
0.5892354846000671,
0.7621071934700012
],
[
0.194135382771492,
0.03685444965958595,
0.9933299422264099
],
[
0.194135382771492,
0.9631455540657043,
0.4933299720287323
],
[
0.6927365064620972,
0.5892354846000671,
0.7378928065299988
],
[
0.6927365064620972,
0.41076451539993286,
0.23789280652999878
],
[
0.3072635233402252,
0.41076451539993286,
0.2621071934700012
],
[
0.8058646321296692,
0.9631455540657043,
0.006670029833912849
],
[
0.8058646321296692,
0.03685444965958595,
0.5066700577735901
],
[
0,
0.5292590260505676,
0.75
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.4707409739494324,
0.25
]
] |
{
"a": 8.90201187133789,
"b": 4.521783351898193,
"c": 10.252677917480469,
"alpha": 90,
"beta": 124.7698745727539,
"gamma": 90
}
| 13
|
Te2Au
|
hard_negative
| false
| null | 0
| 0.00368
| -0.087224
| true
|
[
"metallic"
] | null |
mp-2669
|
[
"O",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 62
| 2
|
[
[
0.9462299942970276,
0.4154210090637207,
0.4030109941959381
],
[
0.053769998252391815,
0.4154210090637207,
0.09698899835348129
],
[
0.053769998252391815,
0.5845789909362793,
0.5969889760017395
],
[
0.9462299942970276,
0.5845789909362793,
0.9030110239982605
],
[
0.8149899840354919,
0.5803329944610596,
0.07958400249481201
],
[
0.18501000106334686,
0.5803329944610596,
0.420415997505188
],
[
0.18501000106334686,
0.41966700553894043,
0.920415997505188
],
[
0.8149899840354919,
0.41966700553894043,
0.579584002494812
],
[
0.6853330135345459,
0.42666301131248474,
0.24638600647449493
],
[
0.3146669864654541,
0.42666301131248474,
0.25361400842666626
],
[
0.3146669864654541,
0.5733370184898376,
0.7536140084266663
],
[
0.6853330135345459,
0.5733370184898376,
0.7463859915733337
],
[
0.5640890002250671,
0.5746440291404724,
0.4168829917907715
],
[
0.43591099977493286,
0.5746440291404724,
0.08311700075864792
],
[
0.43591099977493286,
0.42535600066185,
0.5831170082092285
],
[
0.5640890002250671,
0.42535600066185,
0.9168829917907715
],
[
0.7616080045700073,
0.5141459703445435,
0.16342300176620483
],
[
0.23839199542999268,
0.5141459703445435,
0.33657699823379517
],
[
0.23839199542999268,
0.48585399985313416,
0.8365769982337952
],
[
0.7616080045700073,
0.48585399985313416,
0.6634230017662048
],
[
0.699970006942749,
0.49630600214004517,
0.4956730008125305
],
[
0.300029993057251,
0.49630600214004517,
0.004327000118792057
],
[
0.300029993057251,
0.5036939978599548,
0.5043269991874695
],
[
0.699970006942749,
0.5036939978599548,
0.9956730008125305
],
[
0.6300060153007507,
0.49502599239349365,
0.33017298579216003
],
[
0.36999401450157166,
0.49502599239349365,
0.16982699930667877
],
[
0.36999401450157166,
0.5049740076065063,
0.6698269844055176
],
[
0.6300060153007507,
0.5049740076065063,
0.8301730155944824
],
[
0.5656890273094177,
0.4952180087566376,
0.1653060019016266
],
[
0.43431100249290466,
0.4952180087566376,
0.3346939980983734
],
[
0.43431100249290466,
0.5047820210456848,
0.8346940279006958
],
[
0.5659710168838501,
0.001964000053703785,
0.41542598605155945
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.8265470266342163,
0.5091390013694763,
0.8272510170936584
],
[
0.17345300316810608,
0.5091390013694763,
0.6727489829063416
],
[
0.17345300316810608,
0.4908609986305237,
0.17274899780750275
],
[
0.8265470266342163,
0.4908609986305237,
0.32725098729133606
],
[
0.9111549854278564,
0.49841201305389404,
0.5044659972190857
],
[
0.08884499967098236,
0.49841201305389404,
0.9955340027809143
],
[
0.08884499967098236,
0.501587986946106,
0.4955340027809143
],
[
0.9111549854278564,
0.501587986946106,
0.004466000013053417
],
[
0.9567970037460327,
0.5101010203361511,
0.6519629955291748
],
[
0.043202999979257584,
0.5101010203361511,
0.8480370044708252
],
[
0.043202999979257584,
0.48989900946617126,
0.3480370044708252
],
[
0.9567970037460327,
0.48989900946617126,
0.1519629955291748
],
[
0.6930429935455322,
0.0010770000517368317,
0.7459570169448853
],
[
0.3069570064544678,
0.0010770000517368317,
0.7540429830551147
],
[
0.3069570064544678,
0.9989230036735535,
0.25404301285743713
],
[
0.6930429935455322,
0.9989230036735535,
0.24595700204372406
],
[
0.8199459910392761,
0.9920849800109863,
0.5769709944725037
],
[
0.18005399405956268,
0.9920849800109863,
0.9230290055274963
],
[
0.18005399405956268,
0.007915000431239605,
0.42302900552749634
],
[
0.8199459910392761,
0.007915000431239605,
0.07697100192308426
],
[
0.9469699859619141,
0.01233499962836504,
0.9070259928703308
],
[
0.053029999136924744,
0.01233499962836504,
0.5929740071296692
],
[
0.053029999136924744,
0.9876649975776672,
0.09297399967908859
],
[
0.9469699859619141,
0.9876649975776672,
0.4070259928703308
],
[
0.5659710168838501,
0.9980360269546509,
0.9154260158538818
],
[
0.4340290129184723,
0.9980360269546509,
0.5845739841461182
],
[
0.4340290129184723,
0.001964000053703785,
0.08457399904727936
],
[
0.5656890273094177,
0.5047820210456848,
0.6653059720993042
]
] |
{
"a": 13.697580337524414,
"b": 4.077513217926025,
"c": 17.352807998657227,
"alpha": 90,
"beta": 106.45372772216797,
"gamma": 90
}
| 13
|
Mo8O23
|
general_inorganic
| false
| null | 0.3371
| 0.003938
| -1.931281
| false
|
[
"oxide"
] | null |
mp-27340
|
[
"Cl",
"Re"
] |
[
75,
75,
75,
75,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20
| 2
|
[
[
0.1844870001077652,
0.73226398229599,
0.30870699882507324
],
[
0.815513014793396,
0.73226398229599,
0.19129300117492676
],
[
0.815513014793396,
0.2677359879016876,
0.6912930011749268
],
[
0.1844870001077652,
0.2677359879016876,
0.8087069988250732
],
[
0.5,
0.8855730295181274,
0.25
],
[
0.5,
0.11442700028419495,
0.75
],
[
0,
0.017853999510407448,
0.25
],
[
0,
0.9821460247039795,
0.75
],
[
0.25197499990463257,
0.12733100354671478,
0.9641169905662537
],
[
0.7480250000953674,
0.12733100354671478,
0.5358830094337463
],
[
0.7480250000953674,
0.872668981552124,
0.03588299825787544
],
[
0.25197499990463257,
0.872668981552124,
0.46411699056625366
],
[
0.13030000030994415,
0.3955540060997009,
0.6357809901237488
],
[
0.869700014591217,
0.3955540060997009,
0.8642190098762512
],
[
0.869700014591217,
0.6044459939002991,
0.3642190098762512
],
[
0.13030000030994415,
0.6044459939002991,
0.13578100502490997
],
[
0.357015997171402,
0.5373510122299194,
0.8587949872016907
],
[
0.6429839730262756,
0.5373510122299194,
0.6412050127983093
],
[
0.6429839730262756,
0.46264898777008057,
0.14120499789714813
],
[
0.357015997171402,
0.46264898777008057,
0.3587949872016907
]
] |
{
"a": 6.432366847991943,
"b": 7.067412853240967,
"c": 13.084165573120117,
"alpha": 90,
"beta": 93.45639038085938,
"gamma": 90
}
| 13
|
ReCl4
|
hard_negative
| false
| null | 0
| 0.020704
| -0.677299
| true
|
[
"halide",
"metallic"
] | null |
mp-27701
|
[
"O",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 70
| 2
|
[
[
0.45360100269317627,
0.41070500016212463,
0.08192600309848785
],
[
0.5463989973068237,
0.41070500016212463,
0.41807401180267334
],
[
0.5463989973068237,
0.5892950296401978,
0.9180740118026733
],
[
0.45360100269317627,
0.5892950296401978,
0.5819259881973267
],
[
0.3351989984512329,
0.5821409821510315,
0.36783701181411743
],
[
0.6648010015487671,
0.5821409821510315,
0.13216300308704376
],
[
0.6648010015487671,
0.4178589880466461,
0.6321629881858826
],
[
0.3351989984512329,
0.4178589880466461,
0.8678370118141174
],
[
0.11251699924468994,
0.42799800634384155,
0.4578210115432739
],
[
0.8874830007553101,
0.42799800634384155,
0.04217899963259697
],
[
0.8874830007553101,
0.5720019936561584,
0.5421789884567261
],
[
0.11251699924468994,
0.5720019936561584,
0.9578210115432739
],
[
0.22411499917507172,
0.4142040014266968,
0.1626800000667572
],
[
0.7758849859237671,
0.4142040014266968,
0.3373199999332428
],
[
0.7758849859237671,
0.5857959985733032,
0.8373200297355652
],
[
0.22411499917507172,
0.5857959985733032,
0.6626799702644348
],
[
0,
0.5720729827880859,
0.25
],
[
0,
0.4279269874095917,
0.75
],
[
0.4604629874229431,
0.4884659945964813,
0.3348749876022339
],
[
0.5395370125770569,
0.4884659945964813,
0.16512499749660492
],
[
0.5395370125770569,
0.5115339756011963,
0.6651250123977661
],
[
0.4604629874229431,
0.5115339756011963,
0.8348749876022339
],
[
0.4218119978904724,
0.5020250082015991,
0.46971699595451355
],
[
0.5781880021095276,
0.5020250082015991,
0.03028300032019615
],
[
0.5781880021095276,
0.4979749917984009,
0.5302829742431641
],
[
0.4218119978904724,
0.4979749917984009,
0.9697170257568359
],
[
0.3469359874725342,
0.48688799142837524,
0.12140300124883652
],
[
0.6530640125274658,
0.48688799142837524,
0.3785969913005829
],
[
0.6530640125274658,
0.5131120085716248,
0.8785970211029053
],
[
0.3469359874725342,
0.5131120085716248,
0.6214029788970947
],
[
0.2863810062408447,
0.5117070078849792,
0.26914799213409424
],
[
0.7136189937591553,
0.5117070078849792,
0.23085199296474457
],
[
0.7136189937591553,
0.48829299211502075,
0.7308520078659058
],
[
0.2863810062408447,
0.48829299211502075,
0.7691479921340942
],
[
0.23522600531578064,
0.5042380094528198,
0.42026200890541077
],
[
0.7647740244865417,
0.5042380094528198,
0.07973799854516983
],
[
0,
0.0045449999161064625,
0.75
],
[
0,
0.9954550266265869,
0.25
],
[
0.11454399675130844,
0.9955400228500366,
0.9571449756622314
],
[
0.8854560256004333,
0.9955400228500366,
0.5428550243377686
],
[
0.8854560256004333,
0.004459999967366457,
0.042854998260736465
],
[
0.11454399675130844,
0.004459999967366457,
0.45714500546455383
],
[
0.22854100167751312,
0.008911999873816967,
0.664788007736206
],
[
0.7714589834213257,
0.008911999873816967,
0.835211992263794
],
[
0.7714589834213257,
0.9910879731178284,
0.33521199226379395
],
[
0.22854100167751312,
0.9910879731178284,
0.16478799283504486
],
[
0.3398889899253845,
0.9938430190086365,
0.8710740208625793
],
[
0.6601110100746155,
0.9938430190086365,
0.6289259791374207
],
[
0.6601110100746155,
0.006157000083476305,
0.12892599403858185
],
[
0.3398889899253845,
0.006157000083476305,
0.37107399106025696
],
[
0.4539969861507416,
0.013299999758601189,
0.5780969858169556
],
[
0.546002984046936,
0.013299999758601189,
0.9219030141830444
],
[
0.546002984046936,
0.9866999983787537,
0.42190301418304443
],
[
0.4539969861507416,
0.9866999983787537,
0.07809700071811676
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.06247600167989731,
0.49637699127197266,
0.8546599745750427
],
[
0.9375240206718445,
0.49637699127197266,
0.6453400254249573
],
[
0.9375240206718445,
0.5036230087280273,
0.1453399956226349
],
[
0.06247600167989731,
0.5036230087280273,
0.3546600043773651
],
[
0.10991699993610382,
0.5073779821395874,
0.7062050104141235
],
[
0.8900830149650574,
0.5073779821395874,
0.7937949895858765
],
[
0.8900830149650574,
0.4926219880580902,
0.29379498958587646
],
[
0.10991699993610382,
0.4926219880580902,
0.20620499551296234
],
[
0.17071500420570374,
0.5027089715003967,
0.5585709810256958
],
[
0.8292850255966187,
0.5027089715003967,
0.9414290189743042
],
[
0.8292850255966187,
0.4972909986972809,
0.4414289891719818
],
[
0.17071500420570374,
0.4972909986972809,
0.05857099965214729
],
[
0.23522600531578064,
0.4957619905471802,
0.9202619791030884
],
[
0.7647740244865417,
0.4957619905471802,
0.5797380208969116
]
] |
{
"a": 14.907773971557617,
"b": 4.106942176818848,
"c": 17.254297256469727,
"alpha": 90,
"beta": 95.14774322509766,
"gamma": 90
}
| 13
|
Mo9O26
|
general_inorganic
| false
| null | 0.7422
| 0.00186
| -1.932169
| false
|
[
"oxide"
] | null |
mp-28777
|
[
"O",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 68
| 2
|
[
[
0.5,
0.7704799771308899,
0.25
],
[
0.5,
0.22951999306678772,
0.75
],
[
0.7962750196456909,
0.2706240117549896,
0.1988230049610138
],
[
0.20372499525547028,
0.2706240117549896,
0.3011769950389862
],
[
0.20372499525547028,
0.7293760180473328,
0.8011770248413086
],
[
0.7962750196456909,
0.7293760180473328,
0.6988229751586914
],
[
0.09938299655914307,
0.7699990272521973,
0.14531700313091278
],
[
0.9006170034408569,
0.7699990272521973,
0.3546830117702484
],
[
0.9006170034408569,
0.23000100255012512,
0.854682981967926
],
[
0.09938299655914307,
0.23000100255012512,
0.645317018032074
],
[
0.4040279984474182,
0.26328399777412415,
0.0905809998512268
],
[
0.5959720015525818,
0.26328399777412415,
0.4094190001487732
],
[
0.5959720015525818,
0.7367159724235535,
0.9094190001487732
],
[
0.4040279984474182,
0.7367159724235535,
0.5905809998512268
],
[
0.7121310234069824,
0.776652991771698,
0.039416998624801636
],
[
0.28786900639533997,
0.776652991771698,
0.46058300137519836
],
[
0.28786900639533997,
0.2233469933271408,
0.960582971572876
],
[
0.7121310234069824,
0.2233469933271408,
0.539417028427124
],
[
0,
0.2643809914588928,
0.25
],
[
0,
0.7356190085411072,
0.75
],
[
0.6500620245933533,
0.5143619775772095,
0.2218790054321289
],
[
0.3499380052089691,
0.5143619775772095,
0.2781209945678711
],
[
0.3499380052089691,
0.48563799262046814,
0.7781209945678711
],
[
0.6500620245933533,
0.48563799262046814,
0.7218790054321289
],
[
0.6532959938049316,
0.01346100028604269,
0.22110199928283691
],
[
0.34670400619506836,
0.01346100028604269,
0.2788980007171631
],
[
0.34670400619506836,
0.9865390062332153,
0.7788980007171631
],
[
0.6532959938049316,
0.9865390062332153,
0.7211019992828369
],
[
0.2964859902858734,
0.7687349915504456,
0.19176100194454193
],
[
0.7035139799118042,
0.7687349915504456,
0.30823901295661926
],
[
0.7035139799118042,
0.23126499354839325,
0.8082389831542969
],
[
0.2964859902858734,
0.23126499354839325,
0.6917610168457031
],
[
0.9619640111923218,
0.023715000599622726,
0.16244299709796906
],
[
0.03803599998354912,
0.023715000599622726,
0.33755698800086975
],
[
0.9514740109443665,
0.5340290069580078,
0.1655219942331314
],
[
0.03803599998354912,
0.9762849807739258,
0.8375570178031921
],
[
0.24315400421619415,
0.7452030181884766,
0.5218700170516968
],
[
0.756846010684967,
0.7452030181884766,
0.9781299829483032
],
[
0.756846010684967,
0.2547970116138458,
0.4781300127506256
],
[
0.24315400421619415,
0.2547970116138458,
0.021870000287890434
],
[
0.5577570199966431,
0.4594379961490631,
0.5548580288887024
],
[
0.4422430098056793,
0.4594379961490631,
0.9451419711112976
],
[
0.4422430098056793,
0.5405619740486145,
0.44514200091362
],
[
0.5577570199966431,
0.5405619740486145,
0.054857999086380005
],
[
0.5949220061302185,
0.9434549808502197,
0.5492920279502869
],
[
0.4050779938697815,
0.9434549808502197,
0.9507079720497131
],
[
0.4050779938697815,
0.05654500052332878,
0.4507080018520355
],
[
0.5949220061302185,
0.05654500052332878,
0.04929199814796448
],
[
0.9383779764175415,
0.2360910028219223,
0.576662003993988
],
[
0.061622001230716705,
0.2360910028219223,
0.923337996006012
],
[
0.061622001230716705,
0.7639089822769165,
0.42333799600601196
],
[
0.9383779764175415,
0.7639089822769165,
0.07666199654340744
],
[
0.25248900055885315,
0.5052319765090942,
0.6096929907798767
],
[
0.7475110292434692,
0.5052319765090942,
0.8903070092201233
],
[
0.7475110292434692,
0.4947679936885834,
0.3903070092201233
],
[
0.25248900055885315,
0.4947679936885834,
0.1096929982304573
],
[
0.2764900028705597,
0.9999709725379944,
0.6062849760055542
],
[
0.7235100269317627,
0.9999709725379944,
0.8937150239944458
],
[
0.7235100269317627,
0.000029000000722589903,
0.3937149941921234
],
[
0.2764900028705597,
0.000029000000722589903,
0.10628499835729599
],
[
0.6013789772987366,
0.7324069738388062,
0.6370589733123779
],
[
0.39862099289894104,
0.7324069738388062,
0.8629410266876221
],
[
0.39862099289894104,
0.26759299635887146,
0.3629409968852997
],
[
0.6013789772987366,
0.26759299635887146,
0.13705900311470032
],
[
0.9514740109443665,
0.4659709930419922,
0.6655219793319702
],
[
0.04852600023150444,
0.4659709930419922,
0.8344780206680298
],
[
0.04852600023150444,
0.5340290069580078,
0.3344779908657074
],
[
0.9619640111923218,
0.9762849807739258,
0.6624429821968079
]
] |
{
"a": 6.890439033508301,
"b": 5.581418037414551,
"c": 28.4100284576416,
"alpha": 90,
"beta": 95.88770294189453,
"gamma": 90
}
| 13
|
Mo9O25
|
hard_negative
| false
| null | 0
| 0.006341
| -1.936496
| true
|
[
"oxide",
"metallic"
] | null |
mp-31010
|
[
"Ca",
"As"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 40
| 2
|
[
[
0.37531545758247375,
0.2445644736289978,
0.00043141000787727535
],
[
0.6246845126152039,
0.2445644736289978,
0.4995685815811157
],
[
0.6246845126152039,
0.7554355263710022,
0.9995685815811157
],
[
0.37531545758247375,
0.7554355263710022,
0.5004314184188843
],
[
0.13516591489315033,
0.26159363985061646,
0.5105039477348328
],
[
0.8648340702056885,
0.26159363985061646,
0.9894960522651672
],
[
0.8648340702056885,
0.7384063601493835,
0.48949605226516724
],
[
0.13516591489315033,
0.7384063601493835,
0.010503940284252167
],
[
0.7609809637069702,
0.547187089920044,
0.7515977621078491
],
[
0.23901905119419098,
0.547187089920044,
0.7484022378921509
],
[
0.23901905119419098,
0.45281293988227844,
0.24840222299098969
],
[
0.7609809637069702,
0.45281293988227844,
0.2515977919101715
],
[
0,
0.9647427797317505,
0.75
],
[
0,
0.03525722026824951,
0.25
],
[
0.5,
0.9042775630950928,
0.75
],
[
0.5,
0.09572240710258484,
0.25
],
[
0.9244687557220459,
0.5430647730827332,
0.1587689369916916
],
[
0.0755312517285347,
0.5430647730827332,
0.3412310779094696
],
[
0.0755312517285347,
0.45693522691726685,
0.8412310481071472
],
[
0.9244687557220459,
0.45693522691726685,
0.6587689518928528
],
[
0.7160611152648926,
0.730078935623169,
0.5785379409790039
],
[
0.2839388847351074,
0.730078935623169,
0.9214620590209961
],
[
0.2839388847351074,
0.26992106437683105,
0.4214620590209961
],
[
0.7160611152648926,
0.26992106437683105,
0.07853793352842331
],
[
0.5456735491752625,
0.3954499065876007,
0.8338815569877625
],
[
0.45432642102241516,
0.3954499065876007,
0.6661184430122375
],
[
0.45432642102241516,
0.6045501232147217,
0.16611841320991516
],
[
0.5456735491752625,
0.6045501232147217,
0.33388158679008484
],
[
0.16106002032756805,
0.04896543174982071,
0.6734293103218079
],
[
0.8389399647712708,
0.04896543174982071,
0.8265706896781921
],
[
0.8389399647712708,
0.9510345458984375,
0.32657065987586975
],
[
0.16106002032756805,
0.9510345458984375,
0.17342932522296906
],
[
0.18780185282230377,
0.222279354929924,
0.07924730330705643
],
[
0.8121981620788574,
0.222279354929924,
0.42075270414352417
],
[
0.8121981620788574,
0.7777206301689148,
0.9207527041435242
],
[
0.18780185282230377,
0.7777206301689148,
0.5792472958564758
],
[
0.39610546827316284,
0.09974604845046997,
0.8443769216537476
],
[
0.6038945317268372,
0.09974604845046997,
0.6556230783462524
],
[
0.6038945317268372,
0.90025395154953,
0.15562309324741364
],
[
0.39610546827316284,
0.90025395154953,
0.34437689185142517
]
] |
{
"a": 12.013921737670898,
"b": 5.836488723754883,
"c": 18.127933502197266,
"alpha": 90,
"beta": 130.52816772460938,
"gamma": 90
}
| 13
|
Ca2As3
|
general_inorganic
| false
| null | 0.2843
| 0.003422
| -1.030304
| false
| null | null |
mp-31070
|
[
"S",
"As"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 34
| 2
|
[
[
0.6813852787017822,
0.031805019825696945,
0.37667351961135864
],
[
0.8186147212982178,
0.031805019825696945,
0.6233264803886414
],
[
0.3186147212982178,
0.9681949615478516,
0.6233264803886414
],
[
0.18138529360294342,
0.9681949615478516,
0.37667351961135864
],
[
0.9328541159629822,
0.3173871636390686,
0.44188252091407776
],
[
0.5671458840370178,
0.3173871636390686,
0.5581175088882446
],
[
0.06714590638875961,
0.6826128363609314,
0.5581175088882446
],
[
0.4328540861606598,
0.6826128363609314,
0.44188252091407776
],
[
0.3501852750778198,
0.41736146807670593,
0.16553765535354614
],
[
0.14981472492218018,
0.41736146807670593,
0.8344623446464539
],
[
0.6498147249221802,
0.5826385021209717,
0.8344623446464539
],
[
0.8501852750778198,
0.5826385021209717,
0.16553765535354614
],
[
0.439910352230072,
0.22983187437057495,
0.02197658084332943
],
[
0.060089658945798874,
0.22983187437057495,
0.9780234098434448
],
[
0.560089647769928,
0.770168125629425,
0.9780234098434448
],
[
0.939910352230072,
0.770168125629425,
0.02197658084332943
],
[
0.4916863739490509,
0.1655961126089096,
0.3922250270843506
],
[
0.008313629776239395,
0.1655961126089096,
0.6077749729156494
],
[
0.5083136558532715,
0.8344038724899292,
0.6077749729156494
],
[
0.9916863441467285,
0.8344038724899292,
0.3922250270843506
],
[
0.75,
0.43552327156066895,
0.5
],
[
0.25,
0.564476728439331,
0.5
],
[
0.8236958384513855,
0.1686520129442215,
0.2851616144180298
],
[
0.6763041615486145,
0.1686520129442215,
0.7148383855819702
],
[
0.1763041764497757,
0.8313480019569397,
0.7148383855819702
],
[
0.3236958384513855,
0.8313480019569397,
0.2851616144180298
],
[
0.1370011419057846,
0.32429826259613037,
0.1809387505054474
],
[
0.3629988729953766,
0.32429826259613037,
0.819061279296875
],
[
0.8629988431930542,
0.6757017374038696,
0.819061279296875
],
[
0.6370011568069458,
0.6757017374038696,
0.1809387505054474
],
[
0.25,
0.5594512820243835,
0
],
[
0.75,
0.44054874777793884,
0
],
[
0.75,
0.9113165736198425,
0
],
[
0.25,
0.08868341892957687,
0
]
] |
{
"a": 9.386704444885254,
"b": 9.937806129455566,
"c": 10.152263641357422,
"alpha": 90,
"beta": 102.4159927368164,
"gamma": 90
}
| 13
|
As8S9
|
general_inorganic
| false
| null | 1.7164
| 0.002155
| -0.156522
| false
|
[
"sulfide"
] | null |
mp-32625
|
[
"Cl",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 30
| 2
|
[
[
0,
0.25358545780181885,
0.75
],
[
0,
0.5988127589225769,
0.75
],
[
0,
0.7464145421981812,
0.25
],
[
0,
0.4011872410774231,
0.25
],
[
0.5,
0.07321900874376297,
0.75
],
[
0.5,
0.9267809987068176,
0.25
],
[
0.5961432456970215,
0.5715550184249878,
0.6422643065452576
],
[
0.9595286846160889,
0.7382583618164062,
0.8654866218566895
],
[
0.9721289873123169,
0.41842982172966003,
0.8686153292655945
],
[
0.027871010825037956,
0.41842982172966003,
0.6313846707344055
],
[
0.059008918702602386,
0.09267093241214752,
0.6336363554000854
],
[
0.5961432456970215,
0.4284449815750122,
0.14226433634757996
],
[
0.040471289306879044,
0.7382583618164062,
0.6345133781433105
],
[
0.4421479403972626,
0.24443860352039337,
0.8607769012451172
],
[
0.9595286846160889,
0.26174163818359375,
0.36548662185668945
],
[
0.4038567841053009,
0.5715550184249878,
0.8577356934547424
],
[
0.9721289873123169,
0.5815702080726624,
0.3686152994632721
],
[
0.47599029541015625,
0.9360516667366028,
0.8722906112670898
],
[
0.027871010825037956,
0.5815702080726624,
0.1313846856355667
],
[
0.5240097045898438,
0.9360516667366028,
0.6277093887329102
],
[
0.059008918702602386,
0.9073290824890137,
0.13363632559776306
],
[
0.040471289306879044,
0.26174163818359375,
0.13451339304447174
],
[
0.557852029800415,
0.24443860352039337,
0.6392230987548828
],
[
0.4421479403972626,
0.7555614113807678,
0.3607769310474396
],
[
0.9409911036491394,
0.09267093241214752,
0.8663636445999146
],
[
0.4038567841053009,
0.4284449815750122,
0.35773566365242004
],
[
0.47599029541015625,
0.06394831836223602,
0.37229061126708984
],
[
0.5240097045898438,
0.06394831836223602,
0.12770940363407135
],
[
0.557852029800415,
0.7555614113807678,
0.13922306895256042
],
[
0.9409911036491394,
0.9073290824890137,
0.36636367440223694
]
] |
{
"a": 6.246617794036865,
"b": 10.827773094177246,
"c": 13.295307159423828,
"alpha": 90,
"beta": 117.84596252441406,
"gamma": 90
}
| 13
|
MoCl4
|
hard_negative
| false
| null | 0
| 0.003716
| -1.004682
| true
|
[
"halide",
"metallic"
] | null |
mp-545488
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.7640900015830994,
0.2261900007724762,
0.5560709834098816
],
[
0.23590999841690063,
0.2261900007724762,
0.9439290165901184
],
[
0.7640900015830994,
0.7738100290298462,
0.056070998311042786
],
[
0.23590999841690063,
0.7738100290298462,
0.443928986787796
],
[
0,
0.66913902759552,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.33086100220680237,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.682654857635498,
"b": 4.684497833251953,
"c": 8.328126907348633,
"alpha": 90,
"beta": 113.26321411132812,
"gamma": 90
}
| 13
|
SiO2
|
general_inorganic
| false
| null | 0.3345
| 0.703162
| -2.569669
| false
|
[
"oxide",
"silicate"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.