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-22787
|
[
"Si",
"Fe"
] |
[
26,
26,
26,
26,
14,
14
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6790720820426941
],
[
0.6666666865348816,
0.3333333432674408,
0.3209278881549835
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8188169598579407
],
[
0.3333333432674408,
0.6666666865348816,
0.18118304014205933
]
] |
{
"a": 3.8999392986297607,
"b": 3.8999392986297607,
"c": 4.817442893981934,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Fe2Si
|
hard_negative
| false
| null | 0
| 0.004793
| -0.35658
| true
|
[
"metallic"
] | null |
mp-228
|
[
"Rh",
"Te"
] |
[
52,
52,
45
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.24867616593837738
],
[
0.6666666865348816,
0.3333333432674408,
0.7513238191604614
],
[
0,
0,
0
]
] |
{
"a": 3.9376399517059326,
"b": 3.9376399517059326,
"c": 5.512564659118652,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Te2Rh
|
hard_negative
| false
| null | 0
| 0
| -0.43984
| true
|
[
"metallic"
] | null |
mp-2285
|
[
"Te",
"Ir"
] |
[
52,
52,
77
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.24754205346107483
],
[
0.3333333432674408,
0.6666666865348816,
0.7524579763412476
],
[
0,
0,
0
]
] |
{
"a": 3.9631834030151367,
"b": 3.9631834030151367,
"c": 5.506401538848877,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Te2Ir
|
hard_negative
| false
| null | 0
| 0.038339
| -0.328181
| true
|
[
"metallic"
] | null |
mp-22877
|
[
"Cl",
"V"
] |
[
23,
17,
17
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7783461809158325
],
[
0.3333333432674408,
0.6666666865348816,
0.22165381908416748
]
] |
{
"a": 3.6387906074523926,
"b": 3.6387906074523926,
"c": 6.091253757476807,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
VCl2
|
general_inorganic
| false
| null | 1.256
| 0
| -1.609168
| false
|
[
"halide"
] | null |
mp-22880
|
[
"Fe",
"Br"
] |
[
26,
35,
35
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.7282580733299255
],
[
0.3333333432674408,
0.6666666865348816,
0.27174192667007446
]
] |
{
"a": 3.7719171047210693,
"b": 3.7719171047210693,
"c": 6.503391742706299,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
FeBr2
|
hard_negative
| false
| null | 0
| 0
| -0.796668
| true
|
[
"halide",
"metallic"
] | null |
mp-22893
|
[
"I",
"Pb"
] |
[
82,
53,
53
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7409464716911316
],
[
0.3333333432674408,
0.6666666865348816,
0.2590535283088684
]
] |
{
"a": 4.612689971923828,
"b": 4.612689971923828,
"c": 7.257029056549072,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
PbI2
|
general_inorganic
| false
| null | 2.3703
| 0.001643
| -0.920223
| false
|
[
"halide"
] | null |
mp-23178
|
[
"Cl",
"W"
] |
[
74,
74,
74,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 21
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5296820402145386
],
[
0.3333333432674408,
0.6666666865348816,
0.4703179597854614
],
[
0,
0,
0
],
[
0.2325962483882904,
0.7674037218093872,
0.6979306936264038
],
[
0.2325962483882904,
0.4651924967765808,
0.6979306936264038
],
[
0.5348075032234192,
0.7674037218093872,
0.6979306936264038
],
[
0.10081209242343903,
0.8991879224777222,
0.22708731889724731
],
[
0.10081209242343903,
0.20162418484687805,
0.22708731889724731
],
[
0.7983758449554443,
0.8991879224777222,
0.22708731889724731
],
[
0.20162418484687805,
0.10081209242343903,
0.7729126811027527
],
[
0.8991879224777222,
0.7983758449554443,
0.7729126811027527
],
[
0.8991879224777222,
0.10081209242343903,
0.7729126811027527
],
[
0.433993935585022,
0.566006064414978,
0.24253526329994202
],
[
0.433993935585022,
0.867987871170044,
0.24253526329994202
],
[
0.13201209902763367,
0.566006064414978,
0.24253526329994202
],
[
0.867987871170044,
0.433993935585022,
0.7574647068977356
],
[
0.566006064414978,
0.13201209902763367,
0.7574647068977356
],
[
0.566006064414978,
0.433993935585022,
0.7574647068977356
],
[
0.7674037218093872,
0.2325962483882904,
0.3020692765712738
],
[
0.7674037218093872,
0.5348075032234192,
0.3020692765712738
],
[
0.4651924967765808,
0.2325962483882904,
0.3020692765712738
]
] |
{
"a": 10.735762596130371,
"b": 10.735762596130371,
"c": 5.821339130401611,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
WCl6
|
general_inorganic
| false
| null | 1.7484
| 0.000367
| -0.946015
| false
|
[
"halide"
] | null |
mp-2318
|
[
"C",
"Nb"
] |
[
41,
41,
6
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7486481070518494
],
[
0.3333333432674408,
0.6666666865348816,
0.251351922750473
],
[
0,
0,
0
]
] |
{
"a": 3.148373603820801,
"b": 3.148373603820801,
"c": 4.995607852935791,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Nb2C
|
hard_negative
| false
| null | 0
| 0.010142
| -0.526015
| true
|
[
"metallic"
] | null |
mp-23205
|
[
"Mg",
"I"
] |
[
12,
53,
53
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2340768426656723
],
[
0.6666666865348816,
0.3333333432674408,
0.7659231424331665
]
] |
{
"a": 4.195684432983398,
"b": 4.195684432983398,
"c": 7.105726718902588,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MgI2
|
general_inorganic
| false
| null | 3.6162
| 0
| -1.303778
| false
|
[
"halide"
] | null |
mp-23224
|
[
"Te",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
52,
52,
52,
52,
52,
52
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.29057201743125916
],
[
0.6666666865348816,
0.3333333432674408,
0.7094279527664185
],
[
0,
0,
0.8707841038703918
],
[
0,
0,
0.12921589612960815
],
[
0.6666666865348816,
0.3333333432674408,
0.4671105444431305
],
[
0.3333333432674408,
0.6666666865348816,
0.5328894853591919
],
[
0.3333333432674408,
0.6666666865348816,
0.06212659925222397
],
[
0.6666666865348816,
0.3333333432674408,
0.9378734230995178
],
[
0,
0,
0.6413371562957764
],
[
0,
0,
0.35866284370422363
],
[
0.6666666865348816,
0.3333333432674408,
0.210433691740036
],
[
0.3333333432674408,
0.6666666865348816,
0.7895663380622864
]
] |
{
"a": 4.446659088134766,
"b": 4.446659088134766,
"c": 25.166824340820312,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
BiTe
|
hard_negative
| false
| null | 0
| 0.000333
| -0.228334
| true
|
[
"metallic"
] | null |
mp-23250
|
[
"Cl",
"U"
] |
[
92,
92,
92,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 21
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5161445736885071
],
[
0.3333333432674408,
0.6666666865348816,
0.48385539650917053
],
[
0,
0,
0
],
[
0.22991441190242767,
0.7700855731964111,
0.7165877819061279
],
[
0.22991441190242767,
0.45982882380485535,
0.7165877819061279
],
[
0.540171205997467,
0.7700855731964111,
0.7165877819061279
],
[
0.10364419221878052,
0.8963558077812195,
0.23189927637577057
],
[
0.10364419221878052,
0.20728838443756104,
0.23189927637577057
],
[
0.792711615562439,
0.8963558077812195,
0.23189927637577057
],
[
0.20728838443756104,
0.10364419221878052,
0.7681007385253906
],
[
0.8963558077812195,
0.792711615562439,
0.7681007385253906
],
[
0.8963558077812195,
0.10364419221878052,
0.7681007385253906
],
[
0.4369417130947113,
0.5630582571029663,
0.2518083155155182
],
[
0.4369417130947113,
0.8738834261894226,
0.2518083155155182
],
[
0.1261165589094162,
0.5630582571029663,
0.2518083155155182
],
[
0.8738834261894226,
0.4369417130947113,
0.7481916546821594
],
[
0.5630582571029663,
0.1261165589094162,
0.7481916546821594
],
[
0.5630582571029663,
0.4369417130947113,
0.7481916546821594
],
[
0.7700855731964111,
0.22991441190242767,
0.28341221809387207
],
[
0.7700855731964111,
0.540171205997467,
0.28341221809387207
],
[
0.45982882380485535,
0.22991441190242767,
0.28341221809387207
]
] |
{
"a": 11.18972110748291,
"b": 11.18972110748291,
"c": 6.119644641876221,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
UCl6
|
general_inorganic
| false
| null | 1.5811
| 0
| -1.64167
| false
|
[
"halide"
] | null |
mp-25223
|
[
"O",
"Mn"
] |
[
25,
8,
8
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2937074303627014
],
[
0.3333333432674408,
0.6666666865348816,
0.7062925696372986
]
] |
{
"a": 2.8565781116485596,
"b": 2.8565781116485596,
"c": 4.60137414932251,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MnO2
|
general_inorganic
| false
| null | 1.521
| 0.063571
| -1.758957
| false
|
[
"oxide"
] | null |
mp-25470
|
[
"Al",
"Cl"
] |
[
13,
17,
17,
17
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.3230949938297272
],
[
0.6666666865348816,
0.3333333432674408,
0.6769049763679504
]
] |
{
"a": 3.6646616458892822,
"b": 3.6646616458892822,
"c": 7.072988986968994,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
AlCl3
|
hard_negative
| false
| null | 0
| 0.909278
| -0.783528
| true
|
[
"halide",
"metallic"
] | null |
mp-2578
|
[
"Ni",
"Te"
] |
[
28,
52,
52
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2419167459011078
],
[
0.6666666865348816,
0.3333333432674408,
0.7580832242965698
]
] |
{
"a": 3.867414712905884,
"b": 3.867414712905884,
"c": 5.3618483543396,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
NiTe2
|
hard_negative
| false
| null | 0
| 0
| -0.225338
| true
|
[
"metallic"
] | null |
mp-2646
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
51,
51
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.36661553382873535
],
[
0.6666666865348816,
0.3333333432674408,
0.6333844661712646
],
[
0.3333333432674408,
0.6666666865348816,
0.771873950958252
],
[
0.6666666865348816,
0.3333333432674408,
0.22812603414058685
]
] |
{
"a": 4.572516918182373,
"b": 4.572516918182373,
"c": 7.244752883911133,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mg3Sb2
|
general_inorganic
| false
| null | 0.2172
| 0.006945
| -0.421186
| false
| null | null |
mp-2721
|
[
"O",
"Ce"
] |
[
58,
58,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7613077163696289
],
[
0.3333333432674408,
0.6666666865348816,
0.2386922836303711
],
[
0.6666666865348816,
0.3333333432674408,
0.35111162066459656
],
[
0.3333333432674408,
0.6666666865348816,
0.6488884091377258
],
[
0,
0,
0
]
] |
{
"a": 3.870983839035034,
"b": 3.870983839035034,
"c": 5.895772933959961,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ce2O3
|
hard_negative
| false
| null | 0
| 0.079304
| -3.688947
| true
|
[
"oxide",
"metallic"
] | null |
mp-2755
|
[
"Si",
"Te"
] |
[
14,
52,
52
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7734084129333496
],
[
0.6666666865348816,
0.3333333432674408,
0.22659160196781158
]
] |
{
"a": 3.8004703521728516,
"b": 3.8004703521728516,
"c": 7.0790863037109375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
SiTe2
|
hard_negative
| false
| null | 0
| 0.048259
| 0.048259
| true
|
[
"metallic"
] | null |
mp-2763
|
[
"O",
"Nd"
] |
[
60,
60,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7521399259567261
],
[
0.3333333432674408,
0.6666666865348816,
0.24786005914211273
],
[
0.6666666865348816,
0.3333333432674408,
0.3548371493816376
],
[
0.3333333432674408,
0.6666666865348816,
0.64516282081604
],
[
0,
0,
0
]
] |
{
"a": 3.8471622467041016,
"b": 3.8471622467041016,
"c": 6.020415306091309,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Nd2O3
|
general_inorganic
| false
| null | 3.8089
| 0.00566
| -3.775887
| false
|
[
"oxide"
] | null |
mp-27785
|
[
"Ti",
"Br"
] |
[
22,
35,
35
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2348802536725998
],
[
0.6666666865348816,
0.3333333432674408,
0.765119731426239
]
] |
{
"a": 3.8813822269439697,
"b": 3.8813822269439697,
"c": 6.423530578613281,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
TiBr2
|
hard_negative
| false
| null | 0
| 0.073443
| -1.393762
| true
|
[
"halide",
"metallic"
] | null |
mp-27902
|
[
"Se",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.4635894000530243
],
[
0.3333333432674408,
0.6666666865348816,
0.5364106297492981
],
[
0.6666666865348816,
0.3333333432674408,
0.714941680431366
],
[
0.3333333432674408,
0.6666666865348816,
0.28505831956863403
],
[
0,
0,
0.8724136352539062
],
[
0,
0,
0.12758634984493256
],
[
0,
0,
0.651213526725769
],
[
0,
0,
0.34878647327423096
],
[
0.6666666865348816,
0.3333333432674408,
0.20733152329921722
],
[
0.3333333432674408,
0.6666666865348816,
0.7926684617996216
],
[
0.6666666865348816,
0.3333333432674408,
0.9346567392349243
],
[
0.3333333432674408,
0.6666666865348816,
0.06534326821565628
]
] |
{
"a": 4.227552890777588,
"b": 4.227552890777588,
"c": 24.14733123779297,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
BiSe
|
hard_negative
| false
| null | 0
| 0.003793
| -0.357938
| true
|
[
"metallic"
] | null |
mp-27922
|
[
"Ge",
"I"
] |
[
32,
32,
32,
53,
53,
53,
53,
53,
53
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.33156129717826843
],
[
0.6666666865348816,
0.3333333432674408,
0.6684386730194092
],
[
0,
0,
0.25156310200691223
],
[
0,
0,
0.7484369277954102
],
[
0.3333333432674408,
0.6666666865348816,
0.07984413951635361
],
[
0.6666666865348816,
0.3333333432674408,
0.9201558828353882
],
[
0.3333333432674408,
0.6666666865348816,
0.588517427444458
],
[
0.6666666865348816,
0.3333333432674408,
0.4114826023578644
]
] |
{
"a": 4.263129234313965,
"b": 4.263129234313965,
"c": 21.801618576049805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
GeI2
|
general_inorganic
| false
| null | 2.0217
| 0
| -0.594993
| false
|
[
"halide"
] | null |
mp-27943
|
[
"N",
"W"
] |
[
74,
74,
74,
74,
74,
74,
7,
7,
7
] | 9
| 2
|
[
[
0,
0,
0.0756869986653328
],
[
0,
0,
0.9243130087852478
],
[
0.3333333432674408,
0.6666666865348816,
0.26202699542045593
],
[
0.6666666865348816,
0.3333333432674408,
0.7379729747772217
],
[
0.3333333432674408,
0.6666666865348816,
0.4171999990940094
],
[
0.6666666865348816,
0.3333333432674408,
0.5827999711036682
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.1503330022096634
],
[
0.6666666865348816,
0.3333333432674408,
0.8496670126914978
]
] |
{
"a": 2.835205554962158,
"b": 2.835205554962158,
"c": 17.65665626525879,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
W2N
|
hard_negative
| false
| null | 0
| 0.753748
| 0.444134
| true
|
[
"metallic"
] | null |
mp-28013
|
[
"Mn",
"I"
] |
[
25,
53,
53
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.23088540136814117
],
[
0.6666666865348816,
0.3333333432674408,
0.76911461353302
]
] |
{
"a": 4.168581008911133,
"b": 4.168581008911133,
"c": 7.146199703216553,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MnI2
|
general_inorganic
| false
| null | 1.1708
| 0
| -0.706381
| false
|
[
"halide"
] | null |
mp-28116
|
[
"Cl",
"Ti"
] |
[
22,
17,
17
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7805169820785522
],
[
0.3333333432674408,
0.6666666865348816,
0.21948300302028656
]
] |
{
"a": 3.5273678302764893,
"b": 3.5273678302764893,
"c": 6.823783874511719,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
TiCl2
|
hard_negative
| false
| null | 0
| 0.042661
| -1.631496
| true
|
[
"halide",
"metallic"
] | null |
mp-29671
|
[
"I",
"Tm"
] |
[
69,
53,
53
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7507561445236206
],
[
0.3333333432674408,
0.6666666865348816,
0.2492438405752182
]
] |
{
"a": 4.090149879455566,
"b": 4.090149879455566,
"c": 7.60926628112793,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
TmI2
|
hard_negative
| false
| null | 0
| 0.042577
| -1.397364
| true
|
[
"halide",
"metallic"
] | null |
mp-29803
|
[
"H",
"Si"
] |
[
14,
14,
1,
1
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9371918439865112
],
[
0.3333333432674408,
0.6666666865348816,
0.06280814111232758
],
[
0.6666666865348816,
0.3333333432674408,
0.6771273016929626
],
[
0.3333333432674408,
0.6666666865348816,
0.32287266850471497
]
] |
{
"a": 3.865288019180298,
"b": 3.865288019180298,
"c": 5.732203960418701,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
SiH
|
general_inorganic
| false
| null | 2.1634
| 0.041312
| 0.036176
| false
| null | null |
mp-29941
|
[
"C",
"Sc"
] |
[
21,
21,
6
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7175636887550354
],
[
0.3333333432674408,
0.6666666865348816,
0.282436341047287
],
[
0,
0,
0.5
]
] |
{
"a": 3.3328371047973633,
"b": 3.3328371047973633,
"c": 5.649868011474609,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Sc2C
|
hard_negative
| false
| null | 0
| 0
| -0.519047
| true
|
[
"metallic"
] | null |
mp-29950
|
[
"Cl",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 22
| 2
|
[
[
0.5288938283920288,
0.057787615805864334,
0.2457612007856369
],
[
0.9422124028205872,
0.4711062014102936,
0.2457612007856369
],
[
0.5288938283920288,
0.4711062014102936,
0.2457612007856369
],
[
0.4711062014102936,
0.9422124028205872,
0.7542387843132019
],
[
0.4711062014102936,
0.5288938283920288,
0.7542387843132019
],
[
0.057787615805864334,
0.5288938283920288,
0.7542387843132019
],
[
0.6666666865348816,
0.3333333432674408,
0.10078156739473343
],
[
0.3333333432674408,
0.6666666865348816,
0.8992184400558472
],
[
0.3333333432674408,
0.6666666865348816,
0.3515365421772003
],
[
0.6666666865348816,
0.3333333432674408,
0.6484634876251221
],
[
0.6699099540710449,
0.8349549770355225,
0.1396830528974533
],
[
0.16504503786563873,
0.8349549770355225,
0.1396830528974533
],
[
0.16504503786563873,
0.33009007573127747,
0.1396830528974533
],
[
0.8349549770355225,
0.16504503786563873,
0.8603169322013855
],
[
0.33009007573127747,
0.16504503786563873,
0.8603169322013855
],
[
0.8349549770355225,
0.6699099540710449,
0.8603169322013855
],
[
0.33689606189727783,
0.16844803094863892,
0.37524184584617615
],
[
0.8315519690513611,
0.16844803094863892,
0.37524184584617615
],
[
0.8315519690513611,
0.6631039381027222,
0.37524184584617615
],
[
0.16844803094863892,
0.8315519690513611,
0.6247581839561462
],
[
0.6631039381027222,
0.8315519690513611,
0.6247581839561462
],
[
0.16844803094863892,
0.33689606189727783,
0.6247581839561462
]
] |
{
"a": 6.801299095153809,
"b": 6.801299095153809,
"c": 12.767930030822754,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Nb3Cl8
|
general_inorganic
| false
| null | 0.1451
| 0
| -1.454208
| false
|
[
"halide"
] | null |
mp-29957
|
[
"Zr",
"Te"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 33
| 2
|
[
[
0,
0.36365997791290283,
0.5
],
[
0.36365997791290283,
0,
0.5
],
[
0.6363400220870972,
0.6363400220870972,
0.5
],
[
0,
0.6363400220870972,
0.5
],
[
0.6363400220870972,
0,
0.5
],
[
0.36365997791290283,
0.36365997791290283,
0.5
],
[
0.29743215441703796,
0.29743215441703796,
0
],
[
0,
0.7025678753852844,
0
],
[
0.7025678753852844,
0,
0
],
[
0.7025678753852844,
0.7025678753852844,
0
],
[
0,
0.29743215441703796,
0
],
[
0.29743215441703796,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5102672576904297
],
[
0.6666666865348816,
0.3333333432674408,
0.4897327125072479
],
[
0,
0,
0
],
[
0.22395280003547668,
0.7760472297668457,
0.24628965556621552
],
[
0.5520943999290466,
0.7760472297668457,
0.24628965556621552
],
[
0.22395280003547668,
0.44790560007095337,
0.24628965556621552
],
[
0.7760472297668457,
0.5520943999290466,
0.7537103295326233
],
[
0.7760472297668457,
0.22395280003547668,
0.7537103295326233
],
[
0.44790560007095337,
0.22395280003547668,
0.7537103295326233
],
[
0.11736378818750381,
0.5586819052696228,
0.7898925542831421
],
[
0.4413180947303772,
0.5586819052696228,
0.7898925542831421
],
[
0.4413180947303772,
0.8826361894607544,
0.7898925542831421
],
[
0.5586819052696228,
0.4413180947303772,
0.2101074606180191
],
[
0.8826361894607544,
0.4413180947303772,
0.2101074606180191
],
[
0.5586819052696228,
0.11736378818750381,
0.2101074606180191
],
[
0.10704430937767029,
0.21408861875534058,
0.7115759253501892
],
[
0.7859113812446594,
0.8929556608200073,
0.7115759253501892
],
[
0.10704430937767029,
0.8929556608200073,
0.7115759253501892
],
[
0.8929556608200073,
0.7859113812446594,
0.2884240746498108
],
[
0.8929556608200073,
0.10704430937767029,
0.2884240746498108
],
[
0.21408861875534058,
0.10704430937767029,
0.2884240746498108
]
] |
{
"a": 11.822189331054688,
"b": 11.822189331054688,
"c": 7.147907257080078,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Zr5Te6
|
hard_negative
| false
| null | 0
| 0.020212
| -1.037564
| true
|
[
"metallic"
] | null |
mp-30031
|
[
"Ca",
"I"
] |
[
20,
53,
53
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.24430237710475922
],
[
0.6666666865348816,
0.3333333432674408,
0.7556976079940796
]
] |
{
"a": 4.528965473175049,
"b": 4.528965473175049,
"c": 7.209829807281494,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CaI2
|
general_inorganic
| false
| null | 3.8971
| 0
| -1.894411
| false
|
[
"halide"
] | null |
mp-30033
|
[
"Co",
"Br"
] |
[
27,
35,
35
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.22196437418460846
],
[
0.6666666865348816,
0.3333333432674408,
0.7780356407165527
]
] |
{
"a": 3.7431883811950684,
"b": 3.7431883811950684,
"c": 6.412834644317627,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CoBr2
|
general_inorganic
| false
| null | 0.1072
| 0
| -0.667766
| false
|
[
"halide"
] | null |
mp-30034
|
[
"Mg",
"Br"
] |
[
12,
35,
35
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.23347631096839905
],
[
0.6666666865348816,
0.3333333432674408,
0.7665237188339233
]
] |
{
"a": 3.857469320297241,
"b": 3.857469320297241,
"c": 6.401922225952148,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MgBr2
|
general_inorganic
| false
| null | 4.4707
| 0
| -1.853707
| false
|
[
"halide"
] | null |
mp-30761
|
[
"Li",
"Pb"
] |
[
3,
3,
3,
3,
3,
3,
3,
82,
82
] | 9
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.32091981172561646
],
[
0,
0,
0.6790801882743835
],
[
0.3333333432674408,
0.6666666865348816,
0.577293872833252
],
[
0.6666666865348816,
0.3333333432674408,
0.42270609736442566
],
[
0.3333333432674408,
0.6666666865348816,
0.8981654047966003
],
[
0.6666666865348816,
0.3333333432674408,
0.10183460265398026
],
[
0.3333333432674408,
0.6666666865348816,
0.23701998591423035
],
[
0.6666666865348816,
0.3333333432674408,
0.7629799842834473
]
] |
{
"a": 4.70690393447876,
"b": 4.70690393447876,
"c": 8.527563095092773,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Li7Pb2
|
hard_negative
| true
| 7
| 0
| 0
| -0.31826
| true
|
[
"li",
"metallic"
] | null |
mp-30769
|
[
"Li",
"Sn"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
50,
50,
50,
50,
50
] | 18
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0.6717442274093628
],
[
0,
0,
0.3282557427883148
],
[
0,
0,
0.8385065793991089
],
[
0,
0,
0.16149340569972992
],
[
0.3333333432674408,
0.6666666865348816,
0.9461455941200256
],
[
0.6666666865348816,
0.3333333432674408,
0.05385439842939377
],
[
0.3333333432674408,
0.6666666865348816,
0.4464673101902008
],
[
0.6666666865348816,
0.3333333432674408,
0.5535327196121216
],
[
0.3333333432674408,
0.6666666865348816,
0.2830581068992615
],
[
0.6666666865348816,
0.3333333432674408,
0.7169418931007385
],
[
0.3333333432674408,
0.6666666865348816,
0.1121690571308136
],
[
0.6666666865348816,
0.3333333432674408,
0.887830913066864
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7778074741363525
],
[
0.6666666865348816,
0.3333333432674408,
0.22219252586364746
],
[
0.3333333432674408,
0.6666666865348816,
0.6090133786201477
],
[
0.6666666865348816,
0.3333333432674408,
0.3909866511821747
]
] |
{
"a": 4.664285659790039,
"b": 4.664285659790039,
"c": 16.994890213012695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Li13Sn5
|
hard_negative
| true
| 13
| 0
| 0.003348
| -0.393012
| true
|
[
"li",
"metallic"
] | null |
mp-31473
|
[
"K",
"Hg"
] |
[
19,
19,
80,
80,
80,
80,
80,
80,
80
] | 9
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8401866555213928
],
[
0.6666666865348816,
0.3333333432674408,
0.1598133146762848
],
[
0.18195240199565887,
0.36390480399131775,
0.3320900797843933
],
[
0.6360951662063599,
0.8180475831031799,
0.3320900797843933
],
[
0.18195240199565887,
0.8180475831031799,
0.3320900797843933
],
[
0.8180475831031799,
0.6360951662063599,
0.6679099202156067
],
[
0.8180475831031799,
0.18195240199565887,
0.6679099202156067
],
[
0.36390480399131775,
0.18195240199565887,
0.6679099202156067
],
[
0,
0,
0
]
] |
{
"a": 6.9596781730651855,
"b": 6.9596781730651855,
"c": 6.351374626159668,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
K2Hg7
|
hard_negative
| false
| null | 0
| 0
| -0.237696
| true
|
[
"metallic"
] | null |
mp-31474
|
[
"Rb",
"Hg"
] |
[
37,
37,
80,
80,
80,
80,
80,
80,
80
] | 9
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.845674991607666
],
[
0.6666666865348816,
0.3333333432674408,
0.15432500839233398
],
[
0.18053042888641357,
0.36106085777282715,
0.33587729930877686
],
[
0.6389391422271729,
0.8194695711135864,
0.33587729930877686
],
[
0.18053042888641357,
0.8194695711135864,
0.33587729930877686
],
[
0.8194695711135864,
0.6389391422271729,
0.6641227006912231
],
[
0.8194695711135864,
0.18053042888641357,
0.6641227006912231
],
[
0.36106085777282715,
0.18053042888641357,
0.6641227006912231
],
[
0,
0,
0
]
] |
{
"a": 7.08437442779541,
"b": 7.08437442779541,
"c": 6.579712390899658,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Rb2Hg7
|
hard_negative
| false
| null | 0
| 0.004523
| -0.21101
| true
|
[
"metallic"
] | null |
mp-32686
|
[
"O",
"Co"
] |
[
27,
8,
8
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7859781980514526
],
[
0.6666666865348816,
0.3333333432674408,
0.21402178704738617
]
] |
{
"a": 2.784158945083618,
"b": 2.784158945083618,
"c": 4.356119155883789,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CoO2
|
hard_negative
| false
| null | 0
| 0.107486
| -0.964947
| true
|
[
"oxide",
"metallic"
] | null |
mp-32887
|
[
"Te",
"Hf"
] |
[
72,
52,
52
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2473006546497345
],
[
0.6666666865348816,
0.3333333432674408,
0.7526993751525879
]
] |
{
"a": 3.9924001693725586,
"b": 3.9924001693725586,
"c": 7.032362937927246,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
HfTe2
|
hard_negative
| false
| null | 0
| 0
| -0.993203
| true
|
[
"metallic"
] | null |
mp-399
|
[
"Te",
"Pt"
] |
[
52,
52,
78
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7508609890937805
],
[
0.3333333432674408,
0.6666666865348816,
0.2491389960050583
],
[
0,
0,
0
]
] |
{
"a": 4.046966075897217,
"b": 4.046966075897217,
"c": 5.478438854217529,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Te2Pt
|
hard_negative
| false
| null | 0
| 0
| -0.44249
| true
|
[
"metallic"
] | null |
mp-510437
|
[
"Pd",
"In"
] |
[
49,
49,
49,
46,
46
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6448825001716614
],
[
0.6666666865348816,
0.3333333432674408,
0.3551174998283386
],
[
0.3333333432674408,
0.6666666865348816,
0.15001912415027618
],
[
0.6666666865348816,
0.3333333432674408,
0.849980890750885
]
] |
{
"a": 4.561220645904541,
"b": 4.561220645904541,
"c": 5.563684463500977,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
In3Pd2
|
hard_negative
| false
| null | 0
| 0
| -0.544883
| true
|
[
"metallic"
] | null |
mp-510753
|
[
"O",
"Ni"
] |
[
28,
8,
8
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.7060390114784241
],
[
0.3333333432674408,
0.6666666865348816,
0.2939609885215759
]
] |
{
"a": 2.7987818717956543,
"b": 2.7987818717956543,
"c": 4.61827278137207,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
NiO2
|
general_inorganic
| false
| null | 1.4617
| 0.133447
| -0.680692
| false
|
[
"oxide"
] | null |
mp-547622
|
[
"O",
"Pm"
] |
[
61,
61,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25186657905578613
],
[
0.3333333432674408,
0.6666666865348816,
0.7481334209442139
],
[
0.3333333432674408,
0.6666666865348816,
0.1454421430826187
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8545578718185425
]
] |
{
"a": 3.8050591945648193,
"b": 3.8050591945648193,
"c": 5.970842361450195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Pm2O3
|
general_inorganic
| false
| null | 3.8673
| 0.012331
| -3.82377
| false
|
[
"oxide"
] | null |
mp-567259
|
[
"Cd",
"I"
] |
[
48,
53,
53
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.23579084873199463
],
[
0.6666666865348816,
0.3333333432674408,
0.7642091512680054
]
] |
{
"a": 4.291011333465576,
"b": 4.291011333465576,
"c": 7.30358362197876,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CdI2
|
general_inorganic
| false
| null | 2.4195
| 0.000541
| -0.826542
| false
|
[
"halide"
] | null |
mp-567296
|
[
"Cd",
"I"
] |
[
48,
48,
48,
53,
53,
53,
53,
53,
53
] | 9
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.3331202268600464
],
[
0.3333333432674408,
0.6666666865348816,
0.6668797731399536
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.07886680215597153
],
[
0.3333333432674408,
0.6666666865348816,
0.4116957485675812
],
[
0.6666666865348816,
0.3333333432674408,
0.9211332201957703
],
[
0.6666666865348816,
0.3333333432674408,
0.5883042812347412
],
[
0,
0,
0.2543953061103821
],
[
0,
0,
0.7456046938896179
]
] |
{
"a": 4.288702964782715,
"b": 4.288702964782715,
"c": 21.846845626831055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CdI2
|
general_inorganic
| false
| null | 2.3218
| 0.000211
| -0.826873
| false
|
[
"halide"
] | null |
mp-567336
|
[
"Cd",
"I"
] |
[
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7499465942382812
],
[
0.3333333432674408,
0.6666666865348816,
0.25005340576171875
],
[
0,
0,
0.5
],
[
0,
0,
0.3091694116592407
],
[
0.6666666865348816,
0.3333333432674408,
0.44109752774238586
],
[
0,
0,
0.6908305883407593
],
[
0.3333333432674408,
0.6666666865348816,
0.5589024424552917
],
[
0.3333333432674408,
0.6666666865348816,
0.8091336488723755
],
[
0.6666666865348816,
0.3333333432674408,
0.9411025643348694
],
[
0.6666666865348816,
0.3333333432674408,
0.1908663660287857
],
[
0.3333333432674408,
0.6666666865348816,
0.058897461742162704
]
] |
{
"a": 4.286228179931641,
"b": 4.286228179931641,
"c": 29.106990814208984,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CdI2
|
general_inorganic
| false
| null | 2.2164
| 0.000361
| -0.826723
| false
|
[
"halide"
] | null |
mp-567359
|
[
"Cd",
"I"
] |
[
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 15
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8001474142074585
],
[
0,
0,
0.4000643789768219
],
[
0.3333333432674408,
0.6666666865348816,
0.1998526006937027
],
[
0,
0,
0.5999355912208557
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.9526824951171875
],
[
0.3333333432674408,
0.6666666865348816,
0.047317489981651306
],
[
0.6666666865348816,
0.3333333432674408,
0.1525591015815735
],
[
0.3333333432674408,
0.6666666865348816,
0.4473104476928711
],
[
0.3333333432674408,
0.6666666865348816,
0.8474408984184265
],
[
0.6666666865348816,
0.3333333432674408,
0.35268113017082214
],
[
0,
0,
0.7527997493743896
],
[
0.3333333432674408,
0.6666666865348816,
0.6473188996315002
],
[
0.6666666865348816,
0.3333333432674408,
0.5526895523071289
],
[
0,
0,
0.24720023572444916
]
] |
{
"a": 4.2893500328063965,
"b": 4.2893500328063965,
"c": 36.3727912902832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CdI2
|
general_inorganic
| false
| null | 2.264
| 0.000253
| -0.826831
| false
|
[
"halide"
] | null |
mp-567510
|
[
"Sn",
"Ba"
] |
[
56,
50,
50
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8983073830604553
],
[
0.3333333432674408,
0.6666666865348816,
0.10169258713722229
]
] |
{
"a": 4.713825225830078,
"b": 4.713825225830078,
"c": 5.643532752990723,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
BaSn2
|
hard_negative
| false
| null | 0
| 0
| -0.584301
| true
|
[
"metallic"
] | null |
mp-567534
|
[
"Cd",
"I"
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0.74998539686203
],
[
0.3333333432674408,
0.6666666865348816,
0.37500613927841187
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6249938607215881
],
[
0.3333333432674408,
0.6666666865348816,
0.12499167770147324
],
[
0.6666666865348816,
0.3333333432674408,
0.8750083446502686
],
[
0,
0,
0.2500145733356476
],
[
0,
0,
0.5953741669654846
],
[
0.6666666865348816,
0.3333333432674408,
0.9705324769020081
],
[
0.6666666865348816,
0.3333333432674408,
0.34539705514907837
],
[
0,
0,
0.15461088716983795
],
[
0.3333333432674408,
0.6666666865348816,
0.7794616222381592
],
[
0.3333333432674408,
0.6666666865348816,
0.529471218585968
],
[
0.3333333432674408,
0.6666666865348816,
0.9046241044998169
],
[
0.6666666865348816,
0.3333333432674408,
0.22053836286067963
],
[
0.6666666865348816,
0.3333333432674408,
0.0953759029507637
],
[
0.3333333432674408,
0.6666666865348816,
0.6546029448509216
],
[
0.3333333432674408,
0.6666666865348816,
0.029467500746250153
],
[
0.6666666865348816,
0.3333333432674408,
0.7205313444137573
],
[
0,
0,
0.40462586283683777
],
[
0,
0,
0.8453891277313232
],
[
0.3333333432674408,
0.6666666865348816,
0.2794686257839203
],
[
0.6666666865348816,
0.3333333432674408,
0.47052881121635437
]
] |
{
"a": 4.2851457595825195,
"b": 4.2851457595825195,
"c": 58.234649658203125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CdI2
|
general_inorganic
| false
| null | 2.3485
| 0.000143
| -0.826941
| false
|
[
"halide"
] | null |
mp-567567
|
[
"Cd",
"I"
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 27
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.11118493974208832
],
[
0,
0,
0.7778417468070984
],
[
0,
0,
0.4445863962173462
],
[
0.6666666865348816,
0.3333333432674408,
0.33339619636535645
],
[
0.3333333432674408,
0.6666666865348816,
0.6666038036346436
],
[
0,
0,
0.5554136037826538
],
[
0,
0,
0.2221582531929016
],
[
0.3333333432674408,
0.6666666865348816,
0.8888150453567505
],
[
0.6666666865348816,
0.3333333432674408,
0.8630990982055664
],
[
0,
0,
0.30753499269485474
],
[
0.3333333432674408,
0.6666666865348816,
0.3592607378959656
],
[
0,
0,
0.9148296117782593
],
[
0.6666666865348816,
0.3333333432674408,
0.4187016785144806
],
[
0.6666666865348816,
0.3333333432674408,
0.7519611120223999
],
[
0.3333333432674408,
0.6666666865348816,
0.4704363942146301
],
[
0,
0,
0.6924650073051453
],
[
0.3333333432674408,
0.6666666865348816,
0.13690093159675598
],
[
0.3333333432674408,
0.6666666865348816,
0.2480388581752777
],
[
0.6666666865348816,
0.3333333432674408,
0.6407392621040344
],
[
0,
0,
0.08517038822174072
],
[
0.6666666865348816,
0.3333333432674408,
0.19643670320510864
],
[
0.3333333432674408,
0.6666666865348816,
0.02589574083685875
],
[
0.3333333432674408,
0.6666666865348816,
0.581298291683197
],
[
0.6666666865348816,
0.3333333432674408,
0.9741042852401733
],
[
0.3333333432674408,
0.6666666865348816,
0.8035632967948914
],
[
0.6666666865348816,
0.3333333432674408,
0.5295636057853699
]
] |
{
"a": 4.284146308898926,
"b": 4.284146308898926,
"c": 66.00603485107422,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CdI2
|
general_inorganic
| false
| null | 2.3813
| 0.001238
| -0.825846
| false
|
[
"halide"
] | null |
mp-569018
|
[
"Mg",
"Bi"
] |
[
12,
12,
12,
83,
83
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6300345659255981
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.36996540427207947
],
[
0.3333333432674408,
0.6666666865348816,
0.2230401635169983
],
[
0.6666666865348816,
0.3333333432674408,
0.7769598364830017
]
] |
{
"a": 4.675971031188965,
"b": 4.675971031188965,
"c": 7.407010078430176,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mg3Bi2
|
hard_negative
| false
| null | 0
| 0
| -0.178666
| true
|
[
"metallic"
] | null |
mp-569240
|
[
"Fe",
"Se"
] |
[
26,
26,
26,
34,
34,
34,
34
] | 7
| 2
|
[
[
0,
0,
0.2457450032234192
],
[
0,
0,
0.5
],
[
0,
0,
0.7542549967765808
],
[
0.3333333432674408,
0.6666666865348816,
0.36886000633239746
],
[
0.6666666865348816,
0.3333333432674408,
0.6311399936676025
],
[
0.6666666865348816,
0.3333333432674408,
0.13569499552249908
],
[
0.3333333432674408,
0.6666666865348816,
0.8643050193786621
]
] |
{
"a": 3.5114479064941406,
"b": 3.5114479064941406,
"c": 11.584489822387695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Fe3Se4
|
hard_negative
| false
| null | 0
| 0.172781
| -0.40448
| true
|
[
"metallic"
] | null |
mp-569581
|
[
"Pt",
"Bi"
] |
[
83,
83,
78
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.2583232522010803
],
[
0.6666666865348816,
0.3333333432674408,
0.7416767477989197
],
[
0,
0,
0
]
] |
{
"a": 4.0905938148498535,
"b": 4.0905938148498535,
"c": 5.626928806304932,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Bi2Pt
|
hard_negative
| false
| null | 0
| 0.036831
| -0.24849
| true
|
[
"metallic"
] | null |
mp-569610
|
[
"Co",
"I"
] |
[
27,
53,
53
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.22282613813877106
],
[
0.6666666865348816,
0.3333333432674408,
0.7771738767623901
]
] |
{
"a": 3.8917670249938965,
"b": 3.8917670249938965,
"c": 6.634021282196045,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CoI2
|
hard_negative
| false
| null | 0
| 0
| -0.241686
| true
|
[
"halide",
"metallic"
] | null |
mp-569708
|
[
"Ti",
"Pt"
] |
[
22,
22,
22,
22,
22,
22,
22,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 28
| 2
|
[
[
0,
0,
0.7198104858398438
],
[
0.6666666865348816,
0.3333333432674408,
0.8563005924224854
],
[
0.3333333432674408,
0.6666666865348816,
0.14369943737983704
],
[
0,
0,
0.28018951416015625
],
[
0.6666666865348816,
0.3333333432674408,
0.43000543117523193
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5699945688247681
],
[
0.8332142233848572,
0.6664284467697144,
0.5710345506668091
],
[
0.33357155323028564,
0.16678577661514282,
0.5710345506668091
],
[
0.16671063005924225,
0.3334212601184845,
0.8569550514221191
],
[
0.16678577661514282,
0.33357155323028564,
0.4289654493331909
],
[
0.16678577661514282,
0.8332142233848572,
0.4289654493331909
],
[
0.5003564357757568,
0.0007128500146791339,
0.7133011221885681
],
[
0.6664284467697144,
0.8332142233848572,
0.4289654493331909
],
[
0.16671063005924225,
0.833289384841919,
0.8569550514221191
],
[
0.6665787696838379,
0.833289384841919,
0.8569550514221191
],
[
0.833289384841919,
0.16671063005924225,
0.14304491877555847
],
[
0.8332142233848572,
0.16678577661514282,
0.5710345506668091
],
[
0.5003564357757568,
0.49964356422424316,
0.7133011221885681
],
[
0.3334212601184845,
0.16671063005924225,
0.14304491877555847
],
[
0.833289384841919,
0.6665787696838379,
0.14304491877555847
],
[
0.49964356422424316,
0.5003564357757568,
0.2866988778114319
],
[
0.49964356422424316,
0.9992871284484863,
0.2866988778114319
],
[
0.5,
0,
0
],
[
0.0007128500146791339,
0.5003564357757568,
0.2866988778114319
],
[
0.9992871284484863,
0.49964356422424316,
0.7133011221885681
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
]
] |
{
"a": 5.551102638244629,
"b": 5.551102638244629,
"c": 15.856855392456055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
TiPt3
|
hard_negative
| false
| null | 0
| 0
| -0.927555
| true
|
[
"metallic"
] | null |
mp-569916
|
[
"Al",
"Pt"
] |
[
13,
13,
13,
13,
13,
13,
78,
78,
78,
78
] | 10
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3339169919490814
],
[
0.6666666865348816,
0.3333333432674408,
0.6660829782485962
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.7731990218162537
],
[
0,
0,
0.22680099308490753
],
[
0.3333333432674408,
0.6666666865348816,
0.5877590179443359
],
[
0.3333333432674408,
0.6666666865348816,
0.10304799675941467
],
[
0.6666666865348816,
0.3333333432674408,
0.41224101185798645
],
[
0.6666666865348816,
0.3333333432674408,
0.8969519734382629
]
] |
{
"a": 4.1299896240234375,
"b": 4.1299896240234375,
"c": 11.131275177001953,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Al3Pt2
|
hard_negative
| false
| null | 0
| 0.355864
| -0.746761
| true
|
[
"metallic"
] | null |
mp-570122
|
[
"Cr",
"Te"
] |
[
24,
24,
24,
52,
52,
52,
52
] | 7
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0.24408400058746338
],
[
0,
0,
0.7559159994125366
],
[
0.6666666865348816,
0.3333333432674408,
0.13479000329971313
],
[
0.6666666865348816,
0.3333333432674408,
0.6252840161323547
],
[
0.3333333432674408,
0.6666666865348816,
0.8652099967002869
],
[
0.3333333432674408,
0.6666666865348816,
0.37471601366996765
]
] |
{
"a": 4.028891086578369,
"b": 4.028891086578369,
"c": 12.641977310180664,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Cr3Te4
|
hard_negative
| false
| null | 0
| 0.061871
| -0.381463
| true
|
[
"metallic"
] | null |
mp-570259
|
[
"Mg",
"Cl"
] |
[
12,
17,
17
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.22899247705936432
],
[
0.6666666865348816,
0.3333333432674408,
0.7710075378417969
]
] |
{
"a": 3.644335985183716,
"b": 3.644335985183716,
"c": 5.95717191696167,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MgCl2
|
general_inorganic
| false
| null | 5.5713
| 0.000639
| -2.254811
| false
|
[
"halide"
] | null |
mp-570418
|
[
"I",
"Yb"
] |
[
70,
53,
53
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7539768815040588
],
[
0.6666666865348816,
0.3333333432674408,
0.24602313339710236
]
] |
{
"a": 4.082547187805176,
"b": 4.082547187805176,
"c": 7.642340183258057,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
YbI2
|
general_inorganic
| false
| null | 4.007
| 0
| -1.285474
| false
|
[
"halide"
] | null |
mp-571096
|
[
"Cl",
"Fe"
] |
[
26,
17,
17
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7736611366271973
],
[
0.3333333432674408,
0.6666666865348816,
0.22633887827396393
]
] |
{
"a": 3.5287632942199707,
"b": 3.5287632942199707,
"c": 6.114323139190674,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
FeCl2
|
hard_negative
| false
| null | 0
| 0
| -1.147622
| true
|
[
"halide",
"metallic"
] | null |
mp-571122
|
[
"Fe",
"I"
] |
[
26,
53,
53
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.22715850174427032
],
[
0.6666666865348816,
0.3333333432674408,
0.7728415131568909
]
] |
{
"a": 4.037565231323242,
"b": 4.037565231323242,
"c": 7.0406012535095215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
FeI2
|
hard_negative
| false
| null | 0
| 0
| -0.3532
| true
|
[
"halide",
"metallic"
] | null |
mp-614006
|
[
"B",
"O"
] |
[
5,
5,
5,
5,
8,
8
] | 6
| 2
|
[
[
0,
0,
0.5862550139427185
],
[
0.6666666865348816,
0.3333333432674408,
0.025554999709129333
],
[
0,
0,
0.4137449860572815
],
[
0.3333333432674408,
0.6666666865348816,
0.9744449853897095
],
[
0.3333333432674408,
0.6666666865348816,
0.641086995601654
],
[
0.6666666865348816,
0.3333333432674408,
0.35891300439834595
]
] |
{
"a": 2.5715596675872803,
"b": 2.5715596675872803,
"c": 10.13160514831543,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
B2O
|
hard_negative
| false
| null | 0
| 0.924585
| -0.711014
| true
|
[
"oxide",
"metallic"
] | null |
mp-617
|
[
"O",
"Pt"
] |
[
78,
8,
8
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7758997678756714
],
[
0.3333333432674408,
0.6666666865348816,
0.2241002321243286
]
] |
{
"a": 3.134532928466797,
"b": 3.134532928466797,
"c": 4.167448043823242,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
PtO2
|
general_inorganic
| false
| null | 1.6099
| 0.055777
| -0.870826
| false
|
[
"oxide"
] | null |
mp-622107
|
[
"Cd",
"Ce"
] |
[
58,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.05581599846482277
],
[
0.3333333432674408,
0.6666666865348816,
0.9441840052604675
]
] |
{
"a": 5.595743656158447,
"b": 5.595743656158447,
"c": 3.086232900619507,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CeCd2
|
hard_negative
| false
| null | 0
| 0.430472
| 0.09889
| true
|
[
"metallic"
] | null |
mp-665
|
[
"Se",
"Sn"
] |
[
50,
34,
34
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7570988535881042
],
[
0.3333333432674408,
0.6666666865348816,
0.24290114641189575
]
] |
{
"a": 3.8418991565704346,
"b": 3.8418991565704346,
"c": 6.485879898071289,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
SnSe2
|
general_inorganic
| false
| null | 0.7018
| 0
| -0.423897
| false
| null | null |
mp-680214
|
[
"Se",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 45
| 2
|
[
[
0,
0,
0.9002919793128967
],
[
0,
0,
0.8328189849853516
],
[
0,
0,
0.5682259798049927
],
[
0.6666666865348816,
0.3333333432674408,
0.9429489970207214
],
[
0.3333333432674408,
0.6666666865348816,
0.8528630137443542
],
[
0,
0,
0.3642689883708954
],
[
0.6666666865348816,
0.3333333432674408,
0.4117569923400879
],
[
0,
0,
0.6357309818267822
],
[
0.3333333432674408,
0.6666666865348816,
0.5882430076599121
],
[
0,
0,
0.09970799833536148
],
[
0.3333333432674408,
0.6666666865348816,
0.32181400060653687
],
[
0.6666666865348816,
0.3333333432674408,
0.743228018283844
],
[
0.6666666865348816,
0.3333333432674408,
0.4788129925727844
],
[
0.3333333432674408,
0.6666666865348816,
0.5211870074272156
],
[
0,
0,
0.43177399039268494
],
[
0.6666666865348816,
0.3333333432674408,
0.6781859993934631
],
[
0.6666666865348816,
0.3333333432674408,
0.009995000436902046
],
[
0.3333333432674408,
0.6666666865348816,
0.057050999253988266
],
[
0.3333333432674408,
0.6666666865348816,
0.9900050163269043
],
[
0,
0,
0.16718100011348724
],
[
0.6666666865348816,
0.3333333432674408,
0.21416300535202026
],
[
0.3333333432674408,
0.6666666865348816,
0.7858369946479797
],
[
0.3333333432674408,
0.6666666865348816,
0.2567720115184784
],
[
0.6666666865348816,
0.3333333432674408,
0.14713700115680695
],
[
0.3333333432674408,
0.6666666865348816,
0.19665199518203735
],
[
0,
0,
0.039636000990867615
],
[
0.6666666865348816,
0.3333333432674408,
0.2736780047416687
],
[
0.6666666865348816,
0.3333333432674408,
0.5385400056838989
],
[
0.3333333432674408,
0.6666666865348816,
0.1170630007982254
],
[
0.3333333432674408,
0.6666666865348816,
0.4614599943161011
],
[
0.3333333432674408,
0.6666666865348816,
0.9216899871826172
],
[
0,
0,
0.6950740218162537
],
[
0,
0,
0.3049260079860687
],
[
0.3333333432674408,
0.6666666865348816,
0.7263219952583313
],
[
0.6666666865348816,
0.3333333432674408,
0.6182559728622437
],
[
0.6666666865348816,
0.3333333432674408,
0.34338799118995667
],
[
0,
0,
0.9603639841079712
],
[
0,
0,
0.7648990154266357
],
[
0.3333333432674408,
0.6666666865348816,
0.656611979007721
],
[
0.6666666865348816,
0.3333333432674408,
0.8829370141029358
],
[
0.6666666865348816,
0.3333333432674408,
0.8033480048179626
],
[
0,
0,
0.5
],
[
0,
0,
0.23510099947452545
],
[
0.6666666865348816,
0.3333333432674408,
0.07830999791622162
],
[
0.3333333432674408,
0.6666666865348816,
0.38174399733543396
]
] |
{
"a": 4.2874956130981445,
"b": 4.2874956130981445,
"c": 88.64102935791016,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Bi8Se7
|
hard_negative
| false
| null | 0
| 0.009683
| -0.327933
| true
|
[
"metallic"
] | null |
mp-685055
|
[
"Cr",
"Te"
] |
[
24,
52,
52
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25212451815605164
],
[
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{
"a": 3.8632595539093018,
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"c": 6.1995530128479,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CrTe2
|
hard_negative
| false
| null | 0
| 0
| -0.476795
| true
|
[
"metallic"
] | null |
mp-685209
|
[
"N",
"Sc"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 73
| 2
|
[
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[
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[
0,
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[
0,
0,
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[
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[
0,
0,
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[
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[
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[
0,
0,
0.8469979763031006
]
] |
{
"a": 3.2202694416046143,
"b": 3.2202694416046143,
"c": 101.38623046875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Sc39N34
|
hard_negative
| false
| null | 0
| 0
| -1.953534
| true
|
[
"metallic"
] | null |
mp-694
|
[
"V",
"Se"
] |
[
23,
34,
34
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7587290406227112
],
[
0.3333333432674408,
0.6666666865348816,
0.24127094447612762
]
] |
{
"a": 3.426309108734131,
"b": 3.426309108734131,
"c": 6.34970760345459,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
VSe2
|
hard_negative
| false
| null | 0
| 0
| -0.833392
| true
|
[
"metallic"
] | null |
mp-6997
|
[
"Sb",
"Te"
] |
[
51,
51,
51,
51,
51,
51,
52,
52,
52
] | 9
| 2
|
[
[
0,
0,
0.6495839953422546
],
[
0,
0,
0.35041600465774536
],
[
0.6666666865348816,
0.3333333432674408,
0.43376803398132324
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[
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0.8923013210296631
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[
0.6666666865348816,
0.3333333432674408,
0.10769865661859512
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[
0.3333333432674408,
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0.5662319660186768
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[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.799789309501648
],
[
0.3333333432674408,
0.6666666865348816,
0.20021072030067444
]
] |
{
"a": 4.322397232055664,
"b": 4.322397232055664,
"c": 18.284177780151367,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Sb2Te
|
hard_negative
| false
| null | 0
| 0.016422
| -0.204102
| true
|
[
"metallic"
] | null |
mp-7088
|
[
"C",
"Ta"
] |
[
73,
73,
6
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.2538990378379822
],
[
0.6666666865348816,
0.3333333432674408,
0.7461009621620178
],
[
0,
0,
0
]
] |
{
"a": 3.1148898601531982,
"b": 3.1148898601531982,
"c": 4.939296245574951,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ta2C
|
hard_negative
| false
| null | 0
| 0
| -0.679056
| true
|
[
"metallic"
] | null |
mp-7390
|
[
"Ge",
"Sr"
] |
[
38,
32,
32
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5950328707695007
],
[
0.3333333432674408,
0.6666666865348816,
0.4049670994281769
]
] |
{
"a": 4.131909370422363,
"b": 4.131909370422363,
"c": 5.147883415222168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
SrGe2
|
hard_negative
| false
| null | 0
| 0
| -0.5581
| true
|
[
"metallic"
] | null |
mp-753890
|
[
"H",
"Ni"
] |
[
28,
28,
1
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.26396000385284424
],
[
0.6666666865348816,
0.3333333432674408,
0.7360399961471558
],
[
0,
0,
0
]
] |
{
"a": 2.5155608654022217,
"b": 2.5155608654022217,
"c": 4.1837077140808105,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ni2H
|
hard_negative
| false
| null | 0
| 0.046298
| 0.03888
| true
|
[
"metallic"
] | null |
mp-7540
|
[
"P",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
15,
15
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.584944486618042
],
[
0.6666666865348816,
0.3333333432674408,
0.4150555431842804
],
[
0.3333333432674408,
0.6666666865348816,
0.935299277305603
],
[
0.6666666865348816,
0.3333333432674408,
0.06470070034265518
],
[
0,
0,
0.7777145504951477
],
[
0,
0,
0.2222854346036911
],
[
0.6666666865348816,
0.3333333432674408,
0.7396571636199951
],
[
0.3333333432674408,
0.6666666865348816,
0.26034286618232727
]
] |
{
"a": 4.022426605224609,
"b": 4.022426605224609,
"c": 7.1054511070251465,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Cu3P
|
hard_negative
| false
| null | 0
| 0.05943
| 0.000814
| true
|
[
"metallic"
] | null |
mp-755263
|
[
"S",
"Cr"
] |
[
24,
16,
16
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2458856701850891
],
[
0.6666666865348816,
0.3333333432674408,
0.7541143298149109
]
] |
{
"a": 3.3578271865844727,
"b": 3.3578271865844727,
"c": 5.443164825439453,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CrS2
|
hard_negative
| false
| null | 0
| 0
| -0.869188
| true
|
[
"sulfide",
"metallic"
] | null |
mp-762
|
[
"S",
"Pt"
] |
[
78,
16,
16
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7796640396118164
],
[
0.3333333432674408,
0.6666666865348816,
0.2203359454870224
]
] |
{
"a": 3.5487422943115234,
"b": 3.5487422943115234,
"c": 5.597066402435303,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
PtS2
|
general_inorganic
| false
| null | 1.5467
| 0
| -0.440055
| false
|
[
"sulfide"
] | null |
mp-7655
|
[
"Si",
"Ba"
] |
[
56,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5642358660697937
],
[
0.3333333432674408,
0.6666666865348816,
0.4357641637325287
]
] |
{
"a": 4.06202507019043,
"b": 4.06202507019043,
"c": 5.4091081619262695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
BaSi2
|
hard_negative
| false
| null | 0
| 0.041882
| -0.271011
| true
|
[
"metallic"
] | null |
mp-7711
|
[
"O",
"Ag"
] |
[
47,
47,
8
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.2873789966106415
],
[
0.3333333432674408,
0.6666666865348816,
0.7126209735870361
],
[
0,
0,
0
]
] |
{
"a": 3.215467929840088,
"b": 3.215467929840088,
"c": 4.988546848297119,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ag2O
|
hard_negative
| false
| null | 0
| 0.11929
| -0.196344
| true
|
[
"oxide",
"metallic"
] | null |
mp-7716
|
[
"Sb",
"Te"
] |
[
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52
] | 12
| 2
|
[
[
0,
0,
0.13242626190185547
],
[
0,
0,
0.8675737380981445
],
[
0.3333333432674408,
0.6666666865348816,
0.2913857102394104
],
[
0.6666666865348816,
0.3333333432674408,
0.7086142897605896
],
[
0.3333333432674408,
0.6666666865348816,
0.5308679342269897
],
[
0.6666666865348816,
0.3333333432674408,
0.46913206577301025
],
[
0.3333333432674408,
0.6666666865348816,
0.06476219743490219
],
[
0.6666666865348816,
0.3333333432674408,
0.9352378249168396
],
[
0.3333333432674408,
0.6666666865348816,
0.7876067757606506
],
[
0.6666666865348816,
0.3333333432674408,
0.21239322423934937
],
[
0,
0,
0.35973331332206726
],
[
0,
0,
0.6402667164802551
]
] |
{
"a": 4.3119635581970215,
"b": 4.3119635581970215,
"c": 24.901817321777344,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
SbTe
|
hard_negative
| false
| null | 0
| 0.008739
| -0.313457
| true
|
[
"metallic"
] | null |
mp-782
|
[
"Pd",
"Te"
] |
[
52,
52,
46
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.2610909044742584
],
[
0.6666666865348816,
0.3333333432674408,
0.7389090657234192
],
[
0,
0,
0
]
] |
{
"a": 4.070087909698486,
"b": 4.070087909698486,
"c": 5.233084678649902,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Te2Pd
|
hard_negative
| false
| null | 0
| 0
| -0.34446
| true
|
[
"metallic"
] | null |
mp-7891
|
[
"Mg",
"As"
] |
[
12,
12,
12,
33,
33
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.35725730657577515
],
[
0.3333333432674408,
0.6666666865348816,
0.6427426934242249
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7670390605926514
],
[
0.3333333432674408,
0.6666666865348816,
0.23296095430850983
]
] |
{
"a": 4.260979175567627,
"b": 4.260979175567627,
"c": 6.738385200500488,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mg3As2
|
hard_negative
| false
| null | 0
| 0.031517
| -0.756038
| true
|
[
"metallic"
] | null |
mp-8134
|
[
"O",
"U"
] |
[
92,
8,
8,
8
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.886925995349884
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.11307399719953537
]
] |
{
"a": 3.8092658519744873,
"b": 3.8092658519744873,
"c": 4.152566909790039,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
UO3
|
general_inorganic
| false
| null | 1.6383
| 0.113898
| -3.498281
| false
|
[
"oxide"
] | null |
mp-821313
|
[
"O",
"Fe"
] |
[
26,
8,
8
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.3001970052719116
],
[
0.6666666865348816,
0.3333333432674408,
0.6998029947280884
]
] |
{
"a": 2.991379976272583,
"b": 2.991379976272583,
"c": 4.828090190887451,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
FeO2
|
hard_negative
| false
| null | 0
| 0.274569
| -1.148007
| true
|
[
"oxide",
"metallic"
] | null |
mp-8372
|
[
"Si",
"Ca"
] |
[
20,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5843724012374878
],
[
0.3333333432674408,
0.6666666865348816,
0.4156275987625122
]
] |
{
"a": 3.8843915462493896,
"b": 3.8843915462493896,
"c": 4.917725563049316,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CaSi2
|
hard_negative
| false
| null | 0
| 0.019487
| -0.407383
| true
|
[
"metallic"
] | null |
mp-849057
|
[
"S",
"Fe"
] |
[
26,
26,
16,
16
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.2647329866886139
],
[
0.6666666865348816,
0.3333333432674408,
0.7352669835090637
]
] |
{
"a": 3.346003532409668,
"b": 3.346003532409668,
"c": 5.2991042137146,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
FeS
|
hard_negative
| false
| null | 0
| 0.269873
| -0.487568
| true
|
[
"sulfide",
"metallic"
] | null |
mp-8652
|
[
"F",
"S"
] |
[
16,
16,
16,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 21
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9466265439987183
],
[
0.3333333432674408,
0.6666666865348816,
0.053373485803604126
],
[
0,
0,
0.5
],
[
0.241539865732193,
0.7584601640701294,
0.8559198975563049
],
[
0.241539865732193,
0.483079731464386,
0.8559198975563049
],
[
0.516920268535614,
0.7584601640701294,
0.8559198975563049
],
[
0.0917513519525528,
0.9082486629486084,
0.30256718397140503
],
[
0.0917513519525528,
0.1835027039051056,
0.30256718397140503
],
[
0.816497266292572,
0.9082486629486084,
0.30256718397140503
],
[
0.1835027039051056,
0.0917513519525528,
0.697432816028595
],
[
0.9082486629486084,
0.816497266292572,
0.697432816028595
],
[
0.9082486629486084,
0.0917513519525528,
0.697432816028595
],
[
0.42507994174957275,
0.5749200582504272,
0.25103864073753357
],
[
0.42507994174957275,
0.8501598834991455,
0.25103864073753357
],
[
0.14984013140201569,
0.5749200582504272,
0.25103864073753357
],
[
0.8501598834991455,
0.42507994174957275,
0.7489613890647888
],
[
0.5749200582504272,
0.14984013140201569,
0.7489613890647888
],
[
0.5749200582504272,
0.42507994174957275,
0.7489613890647888
],
[
0.7584601640701294,
0.241539865732193,
0.14408010244369507
],
[
0.7584601640701294,
0.516920268535614,
0.14408010244369507
],
[
0.483079731464386,
0.241539865732193,
0.14408010244369507
]
] |
{
"a": 8.104887008666992,
"b": 8.104887008666992,
"c": 4.6127519607543945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
SF6
|
general_inorganic
| false
| null | 5.9243
| 0.000268
| -1.853115
| false
|
[
"sulfide",
"halide"
] | null |
mp-9561
|
[
"S",
"V"
] |
[
23,
16,
16
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7606233358383179
],
[
0.3333333432674408,
0.6666666865348816,
0.23937666416168213
]
] |
{
"a": 3.269665241241455,
"b": 3.269665241241455,
"c": 5.933071613311768,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
VS2
|
hard_negative
| false
| null | 0
| 0.014419
| -1.186567
| true
|
[
"sulfide",
"metallic"
] | null |
mp-971787
|
[
"V",
"Br"
] |
[
23,
35,
35
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.22859643399715424
],
[
0.6666666865348816,
0.3333333432674408,
0.7714035511016846
]
] |
{
"a": 3.8235559463500977,
"b": 3.8235559463500977,
"c": 6.412846088409424,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
VBr2
|
general_inorganic
| false
| null | 1.1332
| 0
| -1.208907
| false
|
[
"halide"
] | null |
mp-973
|
[
"N",
"U"
] |
[
92,
92,
7,
7,
7
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.24128463864326477
],
[
0.6666666865348816,
0.3333333432674408,
0.7587153315544128
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6475822925567627
],
[
0.6666666865348816,
0.3333333432674408,
0.3524176776409149
]
] |
{
"a": 3.7099802494049072,
"b": 3.7099802494049072,
"c": 5.741025447845459,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
U2N3
|
hard_negative
| false
| null | 0
| 0.027162
| -1.719844
| true
|
[
"metallic"
] | null |
mp-985829
|
[
"S",
"Hf"
] |
[
72,
16,
16
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7639520764350891
],
[
0.3333333432674408,
0.6666666865348816,
0.23604795336723328
]
] |
{
"a": 3.6396641731262207,
"b": 3.6396641731262207,
"c": 6.055562496185303,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
HfS2
|
general_inorganic
| false
| null | 1.2237
| 0
| -1.806995
| false
|
[
"sulfide"
] | null |
mp-985831
|
[
"Se",
"Hf"
] |
[
72,
34,
34
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7584547996520996
],
[
0.3333333432674408,
0.6666666865348816,
0.24154521524906158
]
] |
{
"a": 3.7663276195526123,
"b": 3.7663276195526123,
"c": 6.409835338592529,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
HfSe2
|
general_inorganic
| false
| null | 0.5342
| 0
| -1.564946
| false
| null | null |
mp-995122
|
[
"S",
"Nb"
] |
[
41,
16,
16
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.24651241302490234
],
[
0.6666666865348816,
0.3333333432674408,
0.7534875869750977
]
] |
{
"a": 3.4031548500061035,
"b": 3.4031548500061035,
"c": 6.201999664306641,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
NbS2
|
hard_negative
| false
| null | 0
| 0.043018
| -1.305523
| true
|
[
"sulfide",
"metallic"
] | null |
mp-995193
|
[
"H",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
1,
1
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.534176766872406
],
[
0.6666666865348816,
0.3333333432674408,
0.4658232629299164
],
[
0.3333333432674408,
0.6666666865348816,
0.7377400398254395
],
[
0.6666666865348816,
0.3333333432674408,
0.26225996017456055
],
[
0.6666666865348816,
0.3333333432674408,
0.8034263253211975
],
[
0.3333333432674408,
0.6666666865348816,
0.1965736746788025
],
[
0.6666666865348816,
0.3333333432674408,
0.9317102432250977
],
[
0.3333333432674408,
0.6666666865348816,
0.06828974932432175
]
] |
{
"a": 3.8417253494262695,
"b": 3.8417253494262695,
"c": 11.636898040771484,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Si3H
|
general_inorganic
| false
| null | 0.8982
| 0.031472
| 0.028905
| false
| null | null |
mp-1190750
|
[
"H",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
|
[
[
0.6626081466674805,
0,
0.75
],
[
0.33739185333251953,
0.33739185333251953,
0.75
],
[
0,
0.6626081466674805,
0.75
],
[
0.6626081466674805,
0.6626081466674805,
0.25
],
[
0,
0.33739185333251953,
0.25
],
[
0.33739185333251953,
0,
0.25
],
[
0.32035964727401733,
0.9677243828773499,
0.9098304510116577
],
[
0.6473647356033325,
0.6796403527259827,
0.9098304510116577
],
[
0.03227562829852104,
0.35263529419898987,
0.9098304510116577
],
[
0.32035964727401733,
0.35263529419898987,
0.4098304510116577
],
[
0.03227562829852104,
0.6796403527259827,
0.4098304510116577
],
[
0.6473647356033325,
0.9677243828773499,
0.4098304510116577
],
[
0.6796403527259827,
0.03227562829852104,
0.09016954898834229
],
[
0.35263529419898987,
0.32035964727401733,
0.09016954898834229
],
[
0.9677243828773499,
0.6473647356033325,
0.09016954898834229
],
[
0.6796403527259827,
0.6473647356033325,
0.5901695489883423
],
[
0.9677243828773499,
0.32035964727401733,
0.5901695489883423
],
[
0.35263529419898987,
0.03227562829852104,
0.5901695489883423
],
[
0.6666666865348816,
0.3333333432674408,
0.8117148280143738
],
[
0.6666666865348816,
0.3333333432674408,
0.3117147982120514
],
[
0.3333333432674408,
0.6666666865348816,
0.1882852017879486
],
[
0.3333333432674408,
0.6666666865348816,
0.6882851719856262
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 6.215022563934326,
"b": 6.215022563934326,
"c": 6.49392557144165,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 165
|
ErH3
|
hard_negative
| false
| null | 0
| 0
| -0.72073
| true
|
[
"metallic"
] | null |
mp-1190843
|
[
"H",
"Np"
] |
[
93,
93,
93,
93,
93,
93,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
|
[
[
0.6633750200271606,
0,
0.75
],
[
0.33662500977516174,
0.33662500977516174,
0.75
],
[
0,
0.6633750200271606,
0.75
],
[
0.6633750200271606,
0.6633750200271606,
0.25
],
[
0,
0.33662500977516174,
0.25
],
[
0.33662500977516174,
0,
0.25
],
[
0,
0,
0.75
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[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.8350719809532166
],
[
0.6666666865348816,
0.3333333432674408,
0.33507201075553894
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[
0.3333333432674408,
0.6666666865348816,
0.16492800414562225
],
[
0.3333333432674408,
0.6666666865348816,
0.6649280190467834
],
[
0.325300008058548,
0.9851959943771362,
0.9065669775009155
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[
0.6598960161209106,
0.6747000217437744,
0.9065669775009155
],
[
0.014804000034928322,
0.34010401368141174,
0.9065669775009155
],
[
0.325300008058548,
0.34010401368141174,
0.4065670073032379
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[
0.014804000034928322,
0.6747000217437744,
0.4065670073032379
],
[
0.6598960161209106,
0.9851959943771362,
0.4065670073032379
],
[
0.6747000217437744,
0.014804000034928322,
0.09343300014734268
],
[
0.34010401368141174,
0.325300008058548,
0.09343300014734268
],
[
0.9851959943771362,
0.6598960161209106,
0.09343300014734268
],
[
0.6747000217437744,
0.6598960161209106,
0.5934330224990845
],
[
0.9851959943771362,
0.325300008058548,
0.5934330224990845
],
[
0.34010401368141174,
0.014804000034928322,
0.5934330224990845
]
] |
{
"a": 6.347479343414307,
"b": 6.347479343414307,
"c": 6.622440814971924,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 165
|
NpH3
|
hard_negative
| false
| null | 0
| 0.024579
| -0.549395
| true
|
[
"metallic"
] | null |
mp-1191179
|
[
"H",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
|
[
[
0.6625886559486389,
0,
0.75
],
[
0.3374113440513611,
0.3374113440513611,
0.75
],
[
0,
0.6625886559486389,
0.75
],
[
0.6625886559486389,
0.6625886559486389,
0.25
],
[
0,
0.3374113440513611,
0.25
],
[
0.3374113440513611,
0,
0.25
],
[
0.3202805817127228,
0.9674338102340698,
0.9099886417388916
],
[
0.6471532583236694,
0.6797194480895996,
0.9099886417388916
],
[
0.03256618231534958,
0.35284677147865295,
0.9099886417388916
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[
0.3202805817127228,
0.35284677147865295,
0.4099886417388916
],
[
0.03256618231534958,
0.6797194480895996,
0.4099886417388916
],
[
0.6471532583236694,
0.9674338102340698,
0.4099886417388916
],
[
0.6797194480895996,
0.03256618231534958,
0.0900113582611084
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[
0.35284677147865295,
0.3202805817127228,
0.0900113582611084
],
[
0.9674338102340698,
0.6471532583236694,
0.0900113582611084
],
[
0.6797194480895996,
0.6471532583236694,
0.5900113582611084
],
[
0.9674338102340698,
0.3202805817127228,
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],
[
0.35284677147865295,
0.03256618231534958,
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[
0,
0,
0.75
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[
0,
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0.25
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[
0.6666666865348816,
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0.8121020197868347
],
[
0.6666666865348816,
0.3333333432674408,
0.3121020495891571
],
[
0.3333333432674408,
0.6666666865348816,
0.1878979653120041
],
[
0.3333333432674408,
0.6666666865348816,
0.6878979802131653
]
] |
{
"a": 6.172245502471924,
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"c": 6.450235843658447,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 165
|
TmH3
|
hard_negative
| false
| null | 0.0061
| 0
| -0.723427
| false
| null | null |
mp-1191245
|
[
"H",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
|
[
[
0.6623873114585876,
0,
0.25
],
[
0.33761265873908997,
0.33761265873908997,
0.25
],
[
0,
0.6623873114585876,
0.25
],
[
0.6623873114585876,
0.6623873114585876,
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[
0,
0.33761265873908997,
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],
[
0.33761265873908997,
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],
[
0.31998351216316223,
0.9663259387016296,
0.41054433584213257
],
[
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[
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[
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[
0.3333333432674408,
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] |
{
"a": 6.094842433929443,
"b": 6.094842433929443,
"c": 6.377748012542725,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 165
|
LuH3
|
hard_negative
| false
| null | 0.0156
| 0
| -0.712564
| false
| null | null |
mp-1191571
|
[
"H",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
|
[
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[
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[
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[
0.3333333432674408,
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] |
{
"a": 6.3107523918151855,
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"c": 6.582430362701416,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 165
|
DyH3
|
hard_negative
| false
| null | 0.0048
| 0
| -0.723337
| false
| null | null |
mp-1191653
|
[
"Li",
"As"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
33,
33,
33,
33,
33,
33
] | 24
| 2
|
[
[
0,
0,
0.5
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[
0,
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0
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[
0.6666666865348816,
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0.3333333432674408,
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0.6457653641700745,
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[
0.330293208360672,
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[
0.02394142933189869,
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0.6457653641700745,
0.6697068214416504,
0.91179358959198
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[
0.02394142933189869,
0.35423463582992554,
0.91179358959198
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[
0.330293208360672,
0.9760585427284241,
0.91179358959198
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[
0.35423463582992554,
0.02394142933189869,
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0.6697068214416504,
0.6457653641700745,
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[
0.9760585427284241,
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0.58820641040802
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[
0.35423463582992554,
0.330293208360672,
0.08820643275976181
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[
0.9760585427284241,
0.6457653641700745,
0.08820643275976181
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[
0.6697068214416504,
0.02394142933189869,
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[
0.32463520765304565,
0,
0.25
],
[
0.6753647923469543,
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0.25
],
[
0,
0.32463520765304565,
0.25
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[
0.32463520765304565,
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0.75
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[
0,
0.6753647923469543,
0.75
],
[
0.6753647923469543,
0,
0.75
]
] |
{
"a": 7.499014377593994,
"b": 7.499014377593994,
"c": 7.465136528015137,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 165
|
Li3As
|
general_inorganic
| true
| 18
| 0.3694
| 0.043455
| -0.797777
| false
|
[
"li"
] | null |
mp-1191736
|
[
"F",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24
| 2
|
[
[
0.6545127630233765,
0,
0.75
],
[
0.34548723697662354,
0.34548723697662354,
0.75
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[
0,
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0.75
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[
0.6545127630233765,
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0.25
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[
0,
0.34548723697662354,
0.25
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[
0.34548723697662354,
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0.25
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[
0.30687636137008667,
0.9331600666046143,
0.9211156368255615
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[
0.6262837052345276,
0.6931236386299133,
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0.06683992594480515,
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[
0.30687636137008667,
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0.4211156368255615
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[
0.06683992594480515,
0.6931236386299133,
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[
0.6262837052345276,
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0.4211156368255615
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[
0.6931236386299133,
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[
0.37371626496315,
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[
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[
0.6931236386299133,
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[
0.9331600666046143,
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[
0.6666666865348816,
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[
0.6666666865348816,
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[
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0.18201245367527008
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[
0.3333333432674408,
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0.6820124387741089
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 6.759336948394775,
"b": 6.759336948394775,
"c": 6.944320201873779,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 165
|
YF3
|
general_inorganic
| false
| null | 7.4289
| 0.026962
| -4.442072
| false
|
[
"halide"
] | null |
mp-1192065
|
[
"H",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
|
[
[
0.6630740165710449,
0,
0.75
],
[
0.3369259834289551,
0.3369259834289551,
0.75
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[
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[
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[
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[
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[
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[
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[
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[
0.35043078660964966,
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[
0.9703956246376038,
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[
0.6791735887527466,
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[
0.9703956246376038,
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[
0.35043078660964966,
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[
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[
0,
0,
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[
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[
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[
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0.1846448928117752
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[
0.3333333432674408,
0.6666666865348816,
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]
] |
{
"a": 6.5393805503845215,
"b": 6.5393805503845215,
"c": 6.805784225463867,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 165
|
SmH3
|
hard_negative
| false
| null | 0.0037
| 0
| -0.68787
| false
| null | null |
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