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-1095184
|
[
"Se",
"Np"
] |
[
93,
93,
34,
34,
34,
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34,
34
] | 8
| 2
|
[
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{
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"alpha": 90,
"beta": 97.42198944091797,
"gamma": 90
}
| 11
|
NpSe3
|
hard_negative
| false
| null | 0
| 0
| -1.225058
| true
|
[
"metallic"
] | null |
mp-1096791
|
[
"Se",
"Ce"
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| 2
|
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0.6727801561355591,
0.06258156895637512,
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] |
{
"a": 12.674427032470703,
"b": 37.6165885925293,
"c": 19.684581756591797,
"alpha": 90,
"beta": 95.07772064208984,
"gamma": 90
}
| 11
|
CeSe2
|
general_inorganic
| false
| null | 0.9517
| 0.546045
| -1.393083
| false
| null | null |
mp-1100450
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
14,
14,
14,
14
] | 8
| 2
|
[
[
0.9095180034637451,
0.25,
0.36618900299072266
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0.06516899913549423
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0.3782210052013397,
0.954479992389679,
0.3013089895248413
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0.545520007610321,
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0.6986910104751587
],
[
0.6217790246009827,
0.04552000015974045,
0.6986910104751587
]
] |
{
"a": 4.388012886047363,
"b": 5.869336128234863,
"c": 6.166459560394287,
"alpha": 90,
"beta": 108.07591247558594,
"gamma": 90
}
| 11
|
MgSi
|
hard_negative
| false
| null | 0
| 0.127813
| 0.046364
| true
|
[
"metallic"
] | null |
mp-1103475
|
[
"O",
"Te"
] |
[
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
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0.25,
0.14149199426174164
],
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0.28659000992774963,
0.75,
0.8585079908370972
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0.08482000231742859,
0.25,
0.4367009997367859
],
[
0.9151800274848938,
0.75,
0.5632990002632141
]
] |
{
"a": 5.474405765533447,
"b": 4.008324146270752,
"c": 7.8110127449035645,
"alpha": 90,
"beta": 91.76546478271484,
"gamma": 90
}
| 11
|
TeO2
|
general_inorganic
| false
| null | 2.2841
| 0.164631
| -1.330429
| false
|
[
"oxide"
] | null |
mp-1104603
|
[
"Br",
"Ce"
] |
[
58,
58,
58,
58,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 14
| 2
|
[
[
0.5701884031295776,
0.25,
0.3433564007282257
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0.4298115670681,
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0.6566436290740967
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0.8450862169265747,
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0.7275214195251465
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[
0.33048564195632935,
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]
] |
{
"a": 7.91292142868042,
"b": 4.2404608726501465,
"c": 13.672640800476074,
"alpha": 90,
"beta": 90.9464111328125,
"gamma": 90
}
| 11
|
Ce2Br5
|
hard_negative
| false
| null | 0
| 0
| -2.19363
| true
|
[
"halide",
"metallic"
] | null |
mp-11140
|
[
"Sb",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28
| 2
|
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0.4238126277923584,
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0.75,
0.55256187915802
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[
0.42402252554893494,
0.25,
0.44743812084198
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] |
{
"a": 13.135734558105469,
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"c": 14.712870597839355,
"alpha": 90,
"beta": 102.34935760498047,
"gamma": 90
}
| 11
|
Ho2Sb5
|
hard_negative
| false
| null | 0
| 0.037927
| -0.729215
| true
|
[
"metallic"
] | null |
mp-1120746
|
[
"Mo",
"Te"
] |
[
52,
52,
52,
52,
42,
42
] | 6
| 2
|
[
[
0.9208478927612305,
0.25,
0.556527316570282
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[
0.07915212959051132,
0.75,
0.443472683429718
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0.429251104593277,
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0.5407035946846008
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0.5707489252090454,
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0.45929643511772156
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0.1813475638628006,
0.25,
0.4974653720855713
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[
0.8186524510383606,
0.75,
0.5025346279144287
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] |
{
"a": 6.361608982086182,
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"c": 36.17599105834961,
"alpha": 90,
"beta": 90.13579559326172,
"gamma": 90
}
| 11
|
Te2Mo
|
hard_negative
| false
| null | 0
| 0.032994
| -0.274377
| true
|
[
"metallic"
] | null |
mp-1178867
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.5379070043563843,
0.5378000140190125,
0.8182830214500427
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[
0.4620929956436157,
0.03779999911785126,
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0.4620929956436157,
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0.3304949998855591,
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0.3955340087413788,
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0.6044660210609436,
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[
0.6044660210609436,
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0.3955340087413788,
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0.5469290018081665
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[
0.8035060167312622,
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] |
{
"a": 5.38254976272583,
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"c": 7.673129558563232,
"alpha": 90,
"beta": 106.35823059082031,
"gamma": 90
}
| 11
|
VO3
|
general_inorganic
| false
| null | 0.4746
| 0.467935
| -1.534959
| false
|
[
"oxide"
] | null |
mp-1179595
|
[
"O",
"Sb"
] |
[
51,
51,
51,
51,
51,
51,
8,
8,
8,
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8,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 34
| 2
|
[
[
0,
0.5,
0
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[
0,
0,
0
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[
0.3484419882297516,
0.42927300930023193,
0.613044023513794
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0.651557981967926,
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0.3484419882297516,
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0.8681250214576721,
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0.995631992816925
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0.13187499344348907,
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0.6590290069580078,
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0.7796559929847717,
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0.22034400701522827,
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0.22034400701522827,
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0.7796559929847717,
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0.8528550267219543,
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0.5108050107955933,
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0.48919498920440674,
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0.48919498920440674,
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0.5108050107955933,
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0.6854159832000732,
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0.31458398699760437,
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0.6854159832000732,
0.021467000246047974,
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[
0.9303280115127563,
0.6266340017318726,
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[
0.06967200338840485,
0.12663400173187256,
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0.06967200338840485,
0.37336599826812744,
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[
0.9303280115127563,
0.8733659982681274,
0.978708028793335
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[
0.6389539837837219,
0.2912069857120514,
0.40934500098228455
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[
0.3610459864139557,
0.7912070155143738,
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[
0.3610459864139557,
0.7087929844856262,
0.5906550288200378
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[
0.6389539837837219,
0.20879299938678741,
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] |
{
"a": 5.856033802032471,
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"c": 5.863911151885986,
"alpha": 90,
"beta": 108.27259063720703,
"gamma": 90
}
| 11
|
Sb3O14
|
general_inorganic
| false
| null | 0.1127
| 0.861803
| -0.217865
| false
|
[
"oxide"
] | null |
mp-1179674
|
[
"O",
"Re"
] |
[
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
|
[
[
0.13786299526691437,
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0.10168500244617462
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0.8621370196342468,
0.25,
0.8983150124549866
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0.5326740145683289,
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0.46732598543167114,
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0.14306800067424774,
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0.3247019946575165,
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0.6752979755401611,
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0.6752979755401611,
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[
0.3247019946575165,
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0.06924799829721451
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[
0.7378389835357666,
0.5924710035324097,
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[
0.262160986661911,
0.09247100353240967,
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[
0.262160986661911,
0.40752899646759033,
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[
0.7378389835357666,
0.9075289964675903,
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[
0.8964980244636536,
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[
0.10350199788808823,
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[
0.10350199788808823,
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0.7724549770355225
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[
0.8964980244636536,
0.8674719929695129,
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]
] |
{
"a": 5.122169017791748,
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"c": 8.636237144470215,
"alpha": 90,
"beta": 103.32967376708984,
"gamma": 90
}
| 11
|
Re2O9
|
hard_negative
| false
| null | 0
| 0.340367
| -1.317162
| true
|
[
"oxide",
"metallic"
] | null |
mp-1179959
|
[
"O",
"Pb"
] |
[
82,
82,
82,
82,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0,
0.5,
0
],
[
0,
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0
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[
0.29215601086616516,
0.25,
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[
0.6195080280303955,
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[
0.3804919421672821,
0.9647266864776611,
0.7478737235069275
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[
0.3804919421672821,
0.5352733135223389,
0.7478737235069275
],
[
0.6195080280303955,
0.03527329862117767,
0.2521263062953949
]
] |
{
"a": 3.3571465015411377,
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"c": 5.811176776885986,
"alpha": 90,
"beta": 105.82270812988281,
"gamma": 90
}
| 11
|
Pb2O3
|
general_inorganic
| false
| null | 0.9242
| 0.027171
| -1.37561
| false
|
[
"oxide"
] | null |
mp-1180019
|
[
"O",
"Pb"
] |
[
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18
| 2
|
[
[
0.009347000159323215,
0.25,
0.648239016532898
],
[
0.9906529784202576,
0.75,
0.35176101326942444
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[
0.584758996963501,
0.25,
0.22337199747562408
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[
0.415241003036499,
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0.7766280174255371
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[
0.38784700632095337,
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0.512008011341095
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[
0.6121529936790466,
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0.48799198865890503
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[
0.5834370255470276,
0.5116990208625793,
0.6798350214958191
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[
0.4165630042552948,
0.48830100893974304,
0.3201650083065033
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0.5834370255470276,
0.9883009791374207,
0.6798350214958191
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0.4165630042552948,
0.011699000373482704,
0.3201650083065033
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0.8793529868125916,
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0.9546610116958618
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[
0.12064699828624725,
0.75,
0.04533899948000908
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[
0.9339709877967834,
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0.11191999912261963
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[
0.06602899730205536,
0.75,
0.8880800008773804
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[
0.803695023059845,
0.9947479963302612,
0.4379200041294098
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[
0.19630500674247742,
0.005251999944448471,
0.5620800256729126
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[
0.803695023059845,
0.5052520036697388,
0.4379200041294098
],
[
0.19630500674247742,
0.49474799633026123,
0.5620800256729126
]
] |
{
"a": 8.0051908493042,
"b": 5.7345099449157715,
"c": 8.6422700881958,
"alpha": 90,
"beta": 114.56941986083984,
"gamma": 90
}
| 11
|
PbO2
|
general_inorganic
| false
| null | 0.6955
| 0.441666
| -0.857981
| false
|
[
"oxide"
] | null |
mp-1180296
|
[
"O",
"Mo"
] |
[
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18
| 2
|
[
[
0.8074110150337219,
0.25,
0.014639999717473984
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[
0.19258899986743927,
0.75,
0.9853600263595581
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[
0.8476349711418152,
0.75,
0.5801169872283936
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[
0.15236499905586243,
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0.41988301277160645
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0.7168639898300171,
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0.3550010025501251
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0.25,
0.6449990272521973
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0.6350399851799011,
0.25,
0.10549899935722351
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[
0.3649600148200989,
0.75,
0.8945009708404541
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[
0.899308979511261,
0.75,
0.0327019989490509
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[
0.10069099813699722,
0.25,
0.9672979712486267
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[
0.6892579793930054,
0.25,
0.8450700044631958
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[
0.31074199080467224,
0.75,
0.1549299955368042
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[
0.8890089988708496,
0.25,
0.525816023349762
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[
0.11099100112915039,
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0.4741840064525604
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[
0.013624999672174454,
0.25,
0.2527709901332855
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[
0.9863749742507935,
0.75,
0.7472289800643921
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[
0.6256459951400757,
0.75,
0.6024969816207886
],
[
0.3743540048599243,
0.25,
0.39750298857688904
]
] |
{
"a": 7.451121807098389,
"b": 3.7459630966186523,
"c": 9.908387184143066,
"alpha": 90,
"beta": 102.65705108642578,
"gamma": 90
}
| 11
|
Mo2O7
|
hard_negative
| false
| null | 0.036
| 0.33919
| -1.371603
| false
|
[
"oxide"
] | null |
mp-1181235
|
[
"O",
"Gd"
] |
[
64,
64,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.6809430122375488,
0.75,
0.7978789806365967
],
[
0.31905698776245117,
0.25,
0.20212100446224213
],
[
0.23944799602031708,
0.75,
0.9567880034446716
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[
0.7605519890785217,
0.25,
0.04321200028061867
],
[
0.3005239963531494,
0.75,
0.4409849941730499
],
[
0.6994760036468506,
0.25,
0.5590149760246277
]
] |
{
"a": 4.184418201446533,
"b": 3.7287089824676514,
"c": 6.083060264587402,
"alpha": 90,
"beta": 104.47781372070312,
"gamma": 90
}
| 11
|
GdO2
|
hard_negative
| false
| null | 0
| 0.143489
| -3.102687
| true
|
[
"oxide",
"metallic"
] | null |
mp-1182516
|
[
"Co",
"Mo"
] |
[
27,
27,
27,
27,
42,
42,
42,
42,
42,
42
] | 10
| 2
|
[
[
0.8760489821434021,
0.25,
0.9088929891586304
],
[
0.1239510029554367,
0.75,
0.09110700339078903
],
[
0.32843801379203796,
0.75,
0.48190900683403015
],
[
0.6715620160102844,
0.25,
0.5180910229682922
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[
0.2756980061531067,
0.25,
0.7214450240135193
],
[
0.7243019938468933,
0.75,
0.2785550057888031
],
[
0.9342219829559326,
0.75,
0.672298014163971
],
[
0.06577800214290619,
0.25,
0.32770198583602905
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[
0.42340999841690063,
0.25,
0.11196000128984451
],
[
0.5765900015830994,
0.75,
0.8880400061607361
]
] |
{
"a": 4.831380844116211,
"b": 4.298489093780518,
"c": 7.01771354675293,
"alpha": 90,
"beta": 107.53042602539062,
"gamma": 90
}
| 11
|
Co2Mo3
|
hard_negative
| false
| null | 0
| 0.227872
| 0.227872
| true
|
[
"metallic"
] | null |
mp-1185167
|
[
"P",
"La"
] |
[
57,
57,
57,
57,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
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}
| 11
|
LaP5
|
general_inorganic
| false
| null | 0.1148
| 0.000388
| -0.678188
| false
| null | null |
mp-1187848
|
[
"Co",
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[
81,
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27
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|
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}
| 11
|
Tl3Co
|
hard_negative
| false
| null | 0
| 0.509697
| 0.509697
| true
|
[
"metallic"
] | null |
mp-1189177
|
[
"P",
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| 11
|
P2S3
|
general_inorganic
| false
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| 0.01419
| -0.195227
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|
[
"sulfide"
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mp-1189696
|
[
"Si",
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| 11
|
Si5Ir4
|
hard_negative
| false
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|
[
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mp-1189810
|
[
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| 11
|
Bi3Mo
|
hard_negative
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| 0.338744
| true
|
[
"metallic"
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mp-1190583
|
[
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| 11
|
NbS3
|
hard_negative
| false
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| 0
| -1.149458
| true
|
[
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mp-1190719
|
[
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[
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| 11
|
Bi8Mo3
|
hard_negative
| false
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| 0.355573
| 0.355573
| true
|
[
"metallic"
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mp-1191680
|
[
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| 2
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| 11
|
TaSe3
|
hard_negative
| false
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| 0.012765
| -0.73019
| true
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[
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mp-1192532
|
[
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| 11
|
SiH2
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general_inorganic
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mp-1192606
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| 11
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NbSe3
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mp-1192955
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| 11
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In6Se7
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general_inorganic
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mp-1193944
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| 11
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Tm2S3
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general_inorganic
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mp-1195735
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[
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| 11
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Te3As2
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general_inorganic
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mp-1199016
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[
0.6876569986343384,
0.09565400332212448,
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0.6876569986343384,
0.4043459892272949,
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[
0.3123430013656616,
0.9043459892272949,
0.3254440128803253
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0.692255973815918,
0.09500999748706818,
0.1714320033788681
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0.692255973815918,
0.40498998761177063,
0.1714320033788681
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[
0.30774399638175964,
0.904990017414093,
0.8285679817199707
]
] |
{
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"c": 9.051961898803711,
"alpha": 90,
"beta": 110.04508972167969,
"gamma": 90
}
| 11
|
Ga5Pt
|
hard_negative
| false
| null | 0
| 0
| -0.305707
| true
|
[
"metallic"
] | null |
mp-1206243
|
[
"O",
"Ho"
] |
[
67,
67,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.8286949992179871,
0.75,
0.18644900619983673
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[
0.17130500078201294,
0.25,
0.8135510087013245
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0.1825300008058548,
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0.8174700140953064,
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0.2643119990825653,
0.75,
0.042750999331474304
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[
0.7356879711151123,
0.25,
0.9572489857673645
]
] |
{
"a": 4.174336910247803,
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"c": 6.163939476013184,
"alpha": 90,
"beta": 106.91620635986328,
"gamma": 90
}
| 11
|
HoO2
|
hard_negative
| false
| null | 0
| 0.177727
| -3.178573
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206244
|
[
"O",
"Lu"
] |
[
71,
71,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.830797016620636,
0.75,
0.18459899723529816
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[
0.1692029982805252,
0.25,
0.815401017665863
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0.18461400270462036,
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0.8153859972953796,
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0.4461050033569336
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0.26864200830459595,
0.75,
0.0483039990067482
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[
0.731357991695404,
0.25,
0.95169597864151
]
] |
{
"a": 4.128943920135498,
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"c": 6.0205512046813965,
"alpha": 90,
"beta": 108.19641876220703,
"gamma": 90
}
| 11
|
LuO2
|
hard_negative
| false
| null | 0
| 0.192414
| -3.244072
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206313
|
[
"O",
"Tm"
] |
[
69,
69,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.8302680253982544,
0.75,
0.18554499745368958
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[
0.169732004404068,
0.25,
0.814454972743988
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0.18406899273395538,
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0.8159310221672058,
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0.44648098945617676
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0.75,
0.04752400144934654
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[
0.7330899834632874,
0.25,
0.9524760246276855
]
] |
{
"a": 4.1481099128723145,
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"c": 6.066263198852539,
"alpha": 90,
"beta": 107.57870483398438,
"gamma": 90
}
| 11
|
TmO2
|
hard_negative
| false
| null | 0
| 0.183882
| -3.224512
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206338
|
[
"O",
"Er"
] |
[
68,
68,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.8289120197296143,
0.75,
0.18579399585723877
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[
0.17108799517154694,
0.25,
0.8142060041427612
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0.8174880146980286,
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0.4468730092048645
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0.2668739855289459,
0.75,
0.047605000436306
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[
0.7331259846687317,
0.25,
0.9523950219154358
]
] |
{
"a": 4.157217979431152,
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"c": 6.106328964233398,
"alpha": 90,
"beta": 107.32842254638672,
"gamma": 90
}
| 11
|
ErO2
|
hard_negative
| false
| null | 0
| 0.181173
| -3.199739
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206559
|
[
"O",
"La"
] |
[
57,
57,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.19530099630355835,
0.25,
0.8005399703979492
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0.8046990036964417,
0.75,
0.1994599997997284
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0.826911985874176,
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0.25,
0.9691420197486877
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[
0.2554199993610382,
0.75,
0.030858000740408897
]
] |
{
"a": 4.307106018066406,
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"c": 6.36385440826416,
"alpha": 90,
"beta": 99.94316864013672,
"gamma": 90
}
| 11
|
LaO2
|
hard_negative
| false
| null | 0
| 0.140033
| -3.089907
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206610
|
[
"O",
"Y"
] |
[
39,
39,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.8298602104187012,
0.75,
0.18406975269317627
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[
0.17013980448246002,
0.25,
0.8159302473068237
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0.1814640760421753,
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0.8185359239578247,
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0.26758918166160583,
0.75,
0.04724882170557976
],
[
0.7324108481407166,
0.25,
0.9527511596679688
]
] |
{
"a": 4.187804698944092,
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"c": 6.181614875793457,
"alpha": 90,
"beta": 107.4203872680664,
"gamma": 90
}
| 11
|
YO2
|
hard_negative
| false
| null | 0
| 0.182355
| -3.112539
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206677
|
[
"O",
"Rb"
] |
[
37,
37,
8,
8
] | 4
| 2
|
[
[
0.735647976398468,
0.25,
0.2507160007953644
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[
0.2643519937992096,
0.75,
0.749284029006958
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0.7679179906845093,
0.25,
0.7534970045089722
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[
0.23208199441432953,
0.75,
0.24650299549102783
]
] |
{
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"c": 5.895589828491211,
"alpha": 90,
"beta": 96.51294708251953,
"gamma": 90
}
| 11
|
Rb2O2
|
hard_negative
| false
| null | 0
| 0.30108
| -0.931914
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206731
|
[
"O",
"Dy"
] |
[
66,
66,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.8289499878883362,
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0.18655100464820862
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0.17104999721050262,
0.25,
0.8134490251541138
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0.18304499983787537,
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0.8169549703598022,
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0.447613000869751
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0.2652919888496399,
0.75,
0.04376399889588356
],
[
0.7347080111503601,
0.25,
0.9562360048294067
]
] |
{
"a": 4.1898322105407715,
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"c": 6.189889907836914,
"alpha": 90,
"beta": 107.10177612304688,
"gamma": 90
}
| 11
|
DyO2
|
hard_negative
| false
| null | 0
| 0.173338
| -3.1642
| true
|
[
"oxide",
"metallic"
] | null |
mp-1208933
|
[
"Sb",
"Sm"
] |
[
62,
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62,
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62,
62,
51,
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28
| 2
|
[
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0.33090707659721375,
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[
0.03165606036782265,
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 11
|
Sm2Sb5
|
hard_negative
| false
| null | 0
| 0.004618
| -0.805806
| true
|
[
"metallic"
] | null |
mp-1209498
|
[
"P",
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[
37,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 48
| 2
|
[
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[
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] |
{
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}
| 11
|
RbP11
|
general_inorganic
| false
| null | 0.6557
| 0.008202
| -0.122514
| false
| null | null |
mp-1213127
|
[
"Cl",
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] |
[
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] | 64
| 2
|
[
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| 11
|
Ho5Cl11
|
hard_negative
| false
| null | 0
| 0.174921
| -2.058723
| true
|
[
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mp-1214175
|
[
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| 11
|
Bi7I2
|
hard_negative
| false
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| 0.042084
| -0.184994
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[
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mp-1219538
|
[
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| 11
|
Sb5O14
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hard_negative
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mp-1229215
|
[
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| 11
|
Al11O18
|
hard_negative
| false
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| 0.117661
| -3.131655
| true
|
[
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mp-1239169
|
[
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[
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"c": 8.062684059143066,
"alpha": 90,
"beta": 106.10199737548828,
"gamma": 90
}
| 11
|
MoS3
|
general_inorganic
| false
| null | 0.7267
| 0.302932
| -0.421675
| false
|
[
"sulfide"
] | null |
mp-12406
|
[
"S",
"U"
] |
[
92,
92,
16,
16,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.714872419834137,
0.25,
0.8502941727638245
],
[
0.28512758016586304,
0.75,
0.14970579743385315
],
[
0.13670313358306885,
0.25,
0.3269173800945282
],
[
0.8632968664169312,
0.75,
0.6730826497077942
],
[
0.4850088655948639,
0.75,
0.673498272895813
],
[
0.5149911046028137,
0.25,
0.3265016973018646
],
[
0.763486921787262,
0.75,
0.05835193023085594
],
[
0.23651307821273804,
0.25,
0.9416480660438538
]
] |
{
"a": 5.457503318786621,
"b": 3.9743435382843018,
"c": 9.315299987792969,
"alpha": 90,
"beta": 97.65369415283203,
"gamma": 90
}
| 11
|
US3
|
hard_negative
| false
| null | 0
| 0
| -1.422331
| true
|
[
"sulfide",
"metallic"
] | null |
mp-12700
|
[
"Nb",
"Pt"
] |
[
41,
41,
41,
41,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
0.3798869848251343,
0.75,
0.6221486330032349
],
[
0.6201130151748657,
0.25,
0.37785133719444275
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[
0.21327932178974152,
0.75,
0.12758107483386993
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[
0.7867206931114197,
0.25,
0.8724189400672913
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[
0.793134868144989,
0.75,
0.8722310066223145
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[
0.206865131855011,
0.25,
0.12776900827884674
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[
0.609291136264801,
0.75,
0.3753504753112793
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[
0.390708863735199,
0.25,
0.6246495246887207
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[
0.8809196352958679,
0.9990636706352234,
0.625878095626831
],
[
0.11908037960529327,
0.499063640832901,
0.37412190437316895
],
[
0.11908037960529327,
0.0009363500284962356,
0.37412190437316895
],
[
0.8809196352958679,
0.5009363293647766,
0.625878095626831
],
[
0.2916727662086487,
0.998358964920044,
0.877178966999054
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[
0.7083272337913513,
0.49835893511772156,
0.12282104045152664
],
[
0.7083272337913513,
0.0016410599928349257,
0.12282104045152664
],
[
0.2916727662086487,
0.501641035079956,
0.877178966999054
]
] |
{
"a": 4.907772541046143,
"b": 5.581638813018799,
"c": 9.369996070861816,
"alpha": 90,
"beta": 100.65372467041016,
"gamma": 90
}
| 11
|
NbPt3
|
hard_negative
| false
| null | 0
| 0
| -0.707492
| true
|
[
"metallic"
] | null |
mp-13451
|
[
"Sb",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28
| 2
|
[
[
0.39405933022499084,
0.25,
0.22888760268688202
],
[
0.6059406995773315,
0.75,
0.7711123824119568
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[
0.6626304388046265,
0.25,
0.14476728439331055
],
[
0.33736956119537354,
0.75,
0.8552327156066895
],
[
0.6699690222740173,
0.25,
0.4220924973487854
],
[
0.3300309479236603,
0.75,
0.5779075026512146
],
[
0.95206218957901,
0.25,
0.6357627511024475
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[
0.04793781042098999,
0.75,
0.3642372190952301
],
[
0.14072084426879883,
0.25,
0.2223166674375534
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[
0.8592791557312012,
0.75,
0.7776833176612854
],
[
0.14284400641918182,
0.25,
0.5192616581916809
],
[
0.857155978679657,
0.75,
0.4807383120059967
],
[
0.15236610174179077,
0.25,
0.8237690329551697
],
[
0.8476338982582092,
0.75,
0.1762309968471527
],
[
0.42014607787132263,
0.25,
0.02494635060429573
],
[
0.579853892326355,
0.75,
0.9750536680221558
],
[
0.030226590111851692,
0.75,
0.10330896824598312
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[
0.9697734117507935,
0.25,
0.8966910243034363
],
[
0.13811630010604858,
0.75,
0.6765313148498535
],
[
0.8618836998939514,
0.25,
0.32346871495246887
],
[
0.2817838788032532,
0.75,
0.0600975900888443
],
[
0.7182161211967468,
0.25,
0.9399024248123169
],
[
0.28815987706184387,
0.75,
0.350443959236145
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[
0.7118401527404785,
0.25,
0.649556040763855
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[
0.5762655735015869,
0.75,
0.26536858081817627
],
[
0.4237344563007355,
0.25,
0.7346314191818237
],
[
0.5763909220695496,
0.75,
0.5528212189674377
],
[
0.4236091077327728,
0.25,
0.44717881083488464
]
] |
{
"a": 13.186980247497559,
"b": 4.213350296020508,
"c": 14.779263496398926,
"alpha": 90,
"beta": 102.44927215576172,
"gamma": 90
}
| 11
|
Dy2Sb5
|
hard_negative
| false
| null | 0
| 0
| -0.77123
| true
|
[
"metallic"
] | null |
mp-1399
|
[
"Al",
"Au"
] |
[
13,
13,
13,
13,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.4378444254398346,
0.25,
0.1764780431985855
],
[
0.5621556043624878,
0.75,
0.8235219717025757
],
[
0.0783456414937973,
0.25,
0.6779507398605347
],
[
0.9216543436050415,
0.75,
0.32204926013946533
],
[
0.6889162063598633,
0.25,
0.5147508978843689
],
[
0.3110838234424591,
0.75,
0.4852491021156311
],
[
0.8131958246231079,
0.25,
0.00009595000301487744
],
[
0.18680419027805328,
0.75,
0.9999040365219116
]
] |
{
"a": 6.269408226013184,
"b": 3.5031936168670654,
"c": 6.269842147827148,
"alpha": 90,
"beta": 91.51814270019531,
"gamma": 90
}
| 11
|
AlAu
|
hard_negative
| false
| null | 0
| 0
| -0.422981
| true
|
[
"metallic"
] | null |
mp-1446045
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.998403012752533,
0.49529001116752625,
0.2502489984035492
],
[
0.998403012752533,
0.00471000000834465,
0.2502489984035492
],
[
0.001597000053152442,
0.5047100186347961,
0.7497509717941284
],
[
0.001597000053152442,
0.9952899813652039,
0.7497509717941284
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[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.3391039967536926,
0.4090229868888855,
0.25654101371765137
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[
0.3391039967536926,
0.09097699820995331,
0.25654101371765137
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[
0.6608960032463074,
0.5909770131111145,
0.7434589862823486
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[
0.6608960032463074,
0.9090229868888855,
0.7434589862823486
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[
0.6639080047607422,
0.588138997554779,
0.2442229986190796
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[
0.6639080047607422,
0.911861002445221,
0.2442229986190796
],
[
0.3360919952392578,
0.41186100244522095,
0.7557770013809204
],
[
0.3360919952392578,
0.08813899755477905,
0.7557770013809204
],
[
0.16191400587558746,
0.5895619988441467,
0.49117499589920044
],
[
0.1629450023174286,
0.9104049801826477,
0.9957060217857361
],
[
0.8370550274848938,
0.4104050099849701,
0.0042940001003444195
],
[
0.8380860090255737,
0.08956199884414673,
0.5088250041007996
],
[
0.8380860090255737,
0.41043800115585327,
0.5088250041007996
],
[
0.8370550274848938,
0.0895949974656105,
0.0042940001003444195
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[
0.1629450023174286,
0.5895950198173523,
0.9957060217857361
],
[
0.16191400587558746,
0.9104380011558533,
0.49117499589920044
]
] |
{
"a": 5.243566989898682,
"b": 10.764665603637695,
"c": 5.877552509307861,
"alpha": 90,
"beta": 92.85016632080078,
"gamma": 90
}
| 11
|
VO2
|
general_inorganic
| false
| null | 1.0737
| 0.1793
| -2.343168
| false
|
[
"oxide"
] | null |
mp-1545417
|
[
"I",
"Ce"
] |
[
58,
58,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.2648262679576874,
0.75,
0.5158798098564148
],
[
0.7351737022399902,
0.25,
0.4841201901435852
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[
0.6486910581588745,
0.9326093792915344,
0.2973712682723999
],
[
0.3513089716434479,
0.06739062070846558,
0.7026287317276001
],
[
0.3513089716434479,
0.4326093792915344,
0.7026287317276001
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[
0.6486910581588745,
0.5673906207084656,
0.2973712682723999
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[
0.9172141551971436,
0.75,
0.829123318195343
],
[
0.08278585970401764,
0.25,
0.17087671160697937
]
] |
{
"a": 4.394117832183838,
"b": 10.13136100769043,
"c": 7.607862949371338,
"alpha": 90,
"beta": 106.69901275634766,
"gamma": 90
}
| 11
|
CeI3
|
general_inorganic
| false
| null | 0.7359
| 0
| -1.718154
| false
|
[
"halide"
] | null |
mp-15622
|
[
"Se",
"Hf"
] |
[
72,
72,
34,
34,
34,
34,
34,
34
] | 8
| 2
|
[
[
0.7151979804039001,
0.25,
0.34689047932624817
],
[
0.28480201959609985,
0.75,
0.6531094908714294
],
[
0.10855375975370407,
0.25,
0.8223361372947693
],
[
0.8914462327957153,
0.75,
0.17766384780406952
],
[
0.7622478604316711,
0.75,
0.5520354509353638
],
[
0.23775212466716766,
0.25,
0.44796451926231384
],
[
0.46001487970352173,
0.75,
0.17887715995311737
],
[
0.5399851202964783,
0.25,
0.8211228251457214
]
] |
{
"a": 5.4536452293396,
"b": 3.734894275665283,
"c": 9.635971069335938,
"alpha": 90,
"beta": 97.45849609375,
"gamma": 90
}
| 11
|
HfSe3
|
general_inorganic
| false
| null | 0.3171
| 0.004062
| -1.169648
| false
| null | null |
mp-1627
|
[
"S",
"Mo"
] |
[
42,
42,
42,
42,
16,
16,
16,
16,
16,
16
] | 10
| 2
|
[
[
0.6874719858169556,
0.25,
0.9908789992332458
],
[
0.31252801418304443,
0.75,
0.009120999835431576
],
[
0.8925349712371826,
0.25,
0.3735859990119934
],
[
0.107464998960495,
0.75,
0.6264140009880066
],
[
0.4932740032672882,
0.25,
0.19646699726581573
],
[
0.5067260265350342,
0.75,
0.8035330176353455
],
[
0.02626500092446804,
0.25,
0.8421949744224548
],
[
0.973734974861145,
0.75,
0.15780499577522278
],
[
0.273470014333725,
0.25,
0.4867500066757202
],
[
0.7265300154685974,
0.75,
0.5132499933242798
]
] |
{
"a": 6.170363903045654,
"b": 3.2098569869995117,
"c": 8.70627212524414,
"alpha": 90,
"beta": 102.95757293701172,
"gamma": 90
}
| 11
|
Mo2S3
|
hard_negative
| false
| null | 0
| 0.095541
| -0.773988
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1683
|
[
"Se",
"Zr"
] |
[
40,
40,
34,
34,
34,
34,
34,
34
] | 8
| 2
|
[
[
0.7144533395767212,
0.75,
0.3467908203601837
],
[
0.2855466604232788,
0.25,
0.6532092094421387
],
[
0.8864358067512512,
0.25,
0.17577962577342987
],
[
0.11356420814990997,
0.75,
0.8242203593254089
],
[
0.4591328501701355,
0.25,
0.17838263511657715
],
[
0.5408671498298645,
0.75,
0.8216173648834229
],
[
0.7622470259666443,
0.25,
0.5527313947677612
],
[
0.2377529740333557,
0.75,
0.4472685754299164
]
] |
{
"a": 5.480367183685303,
"b": 3.7799487113952637,
"c": 9.711670875549316,
"alpha": 90,
"beta": 97.60713958740234,
"gamma": 90
}
| 11
|
ZrSe3
|
general_inorganic
| false
| null | 0.3979
| 0
| -1.236771
| false
| null | null |
mp-1707
|
[
"N",
"Ba"
] |
[
56,
56,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 14
| 2
|
[
[
0.17061248421669006,
0.75,
0.21736347675323486
],
[
0.8293874859809875,
0.25,
0.7826365232467651
],
[
0.706876814365387,
0.75,
0.3337748944759369
],
[
0.29312318563461304,
0.25,
0.6662251353263855
],
[
0.860270082950592,
0.25,
0.09629029780626297
],
[
0.13972988724708557,
0.75,
0.9037097096443176
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[
0.6480720639228821,
0.25,
0.10758146643638611
],
[
0.3519279360771179,
0.75,
0.8924185037612915
],
[
0.4372211694717407,
0.25,
0.11632443219423294
],
[
0.5627788305282593,
0.75,
0.8836755752563477
],
[
0.2222132831811905,
0.25,
0.41869619488716125
],
[
0.7777867317199707,
0.75,
0.5813037753105164
],
[
0.2575286626815796,
0.25,
0.5425333976745605
],
[
0.7424713373184204,
0.75,
0.45746663212776184
]
] |
{
"a": 5.474178791046143,
"b": 4.410205364227295,
"c": 9.66030502319336,
"alpha": 90,
"beta": 99.24314880371094,
"gamma": 90
}
| 11
|
BaN6
|
general_inorganic
| false
| null | 3.8146
| 0.139282
| -0.182876
| false
| null | null |
mp-2050029
|
[
"Cl",
"Eu"
] |
[
63,
63,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.16355237364768982,
0.25,
0.8286871910095215
],
[
0.8364475965499878,
0.75,
0.17131279408931732
],
[
0.11714158207178116,
0.25,
0.19550102949142456
],
[
0.5880529880523682,
0.25,
0.896442174911499
],
[
0.19894975423812866,
0.75,
0.5865569114685059
],
[
0.882858395576477,
0.75,
0.8044989705085754
],
[
0.41194698214530945,
0.75,
0.10355781018733978
],
[
0.8010502457618713,
0.25,
0.41344305872917175
]
] |
{
"a": 7.3849568367004395,
"b": 4.22980260848999,
"c": 7.474142551422119,
"alpha": 90,
"beta": 118.98561096191406,
"gamma": 90
}
| 11
|
EuCl3
|
hard_negative
| false
| null | 0.0258
| 0.000271
| -2.125389
| false
|
[
"halide"
] | null |
mp-2050200
|
[
"V",
"I"
] |
[
23,
23,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.16556203365325928,
0.25,
0.33492204546928406
],
[
0.8344379663467407,
0.75,
0.6650779843330383
],
[
0.2780166566371918,
0.75,
0.5549029111862183
],
[
0.27968427538871765,
0.75,
0.21586859226226807
],
[
0.9370070695877075,
0.75,
0.21555206179618835
],
[
0.7219833135604858,
0.25,
0.4450971186161041
],
[
0.72031569480896,
0.25,
0.7841314077377319
],
[
0.06299292296171188,
0.25,
0.784447968006134
]
] |
{
"a": 10.428872108459473,
"b": 3.6905932426452637,
"c": 10.792969703674316,
"alpha": 90,
"beta": 117.91085815429688,
"gamma": 90
}
| 11
|
VI3
|
general_inorganic
| false
| null | 0.4114
| 0.074609
| -0.575031
| false
|
[
"halide"
] | null |
mp-2050241
|
[
"F",
"Sr"
] |
[
38,
38,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0.22578446567058563,
0.75,
0.2781470715999603
],
[
0.7742155194282532,
0.25,
0.7218529582023621
],
[
0.7463222742080688,
0.75,
0.47239482402801514
],
[
0.25367769598960876,
0.25,
0.5276051759719849
],
[
0.07722175866365433,
0.75,
0.8744589686393738
],
[
0.9227782487869263,
0.25,
0.12554101645946503
],
[
0.5712514519691467,
0.75,
0.8868182301521301
],
[
0.42874854803085327,
0.25,
0.11318176984786987
]
] |
{
"a": 4.120333194732666,
"b": 4.2301483154296875,
"c": 6.348754405975342,
"alpha": 90,
"beta": 94.01052856445312,
"gamma": 90
}
| 11
|
SrF3
|
hard_negative
| false
| null | 0
| 0.0806
| -3.076009
| true
|
[
"halide",
"metallic"
] | null |
mp-2089
|
[
"Zr",
"Te"
] |
[
40,
40,
52,
52,
52,
52,
52,
52
] | 8
| 2
|
[
[
0.7140185832977295,
0.25,
0.3404918611049652
],
[
0.2859814167022705,
0.75,
0.6595081090927124
],
[
0.44178029894828796,
0.75,
0.1785435676574707
],
[
0.7625243067741394,
0.75,
0.5510318279266357
],
[
0.5582196712493896,
0.25,
0.8214564323425293
],
[
0.09635657072067261,
0.25,
0.8283577561378479
],
[
0.9036434292793274,
0.75,
0.1716422438621521
],
[
0.2374756634235382,
0.25,
0.44896820187568665
]
] |
{
"a": 5.9552106857299805,
"b": 4.016942024230957,
"c": 10.4775972366333,
"alpha": 90,
"beta": 97.45526123046875,
"gamma": 90
}
| 11
|
ZrTe3
|
hard_negative
| false
| null | 0
| 0.002801
| -0.823263
| true
|
[
"metallic"
] | null |
mp-2196
|
[
"Sb",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 18
| 2
|
[
[
0.9424703121185303,
0.25,
0.23270303010940552
],
[
0.05752971023321152,
0.75,
0.7672969698905945
],
[
0.2902686595916748,
0.25,
0.5565428733825684
],
[
0.7097313404083252,
0.75,
0.44345712661743164
],
[
0.6253460049629211,
0.25,
0.9165933728218079
],
[
0.37465396523475647,
0.75,
0.08340659737586975
],
[
0.9454306960105896,
0.25,
0.5459973216056824
],
[
0.054569311439991,
0.75,
0.45400264859199524
],
[
0.9308872818946838,
0.25,
0.9479080438613892
],
[
0.06911271810531616,
0.75,
0.05209193006157875
],
[
0.587123453617096,
0.25,
0.229018896818161
],
[
0.41287654638290405,
0.75,
0.7709810733795166
],
[
0.7470869421958923,
0.75,
0.7326677441596985
],
[
0.25291305780410767,
0.25,
0.2673322558403015
],
[
0.3957667350769043,
0.75,
0.3646496534347534
],
[
0.6042332649230957,
0.25,
0.6353503465652466
],
[
0.703505277633667,
0.75,
0.1431124210357666
],
[
0.296494722366333,
0.25,
0.8568875789642334
]
] |
{
"a": 11.9215669631958,
"b": 4.428662300109863,
"c": 12.693525314331055,
"alpha": 90,
"beta": 101.41345977783203,
"gamma": 90
}
| 11
|
BaSb2
|
hard_negative
| false
| null | 0
| 0.000763
| -0.84928
| true
|
[
"metallic"
] | null |
mp-2234
|
[
"S",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30
| 2
|
[
[
0.8761456608772278,
0.75,
0.5699692368507385
],
[
0.12385430932044983,
0.25,
0.43003079295158386
],
[
0.45110681653022766,
0.75,
0.8854228854179382
],
[
0.54889315366745,
0.25,
0.11457709223031998
],
[
0.8113962411880493,
0.75,
0.979453444480896
],
[
0.1886037290096283,
0.25,
0.020546559244394302
],
[
0.5131263136863708,
0.75,
0.6004921793937683
],
[
0.48687371611595154,
0.25,
0.3995077908039093
],
[
0.8297005295753479,
0.25,
0.7816421985626221
],
[
0.1702994555234909,
0.75,
0.21835781633853912
],
[
0.18789559602737427,
0.25,
0.7207568883895874
],
[
0.8121044039726257,
0.75,
0.2792430818080902
],
[
0.38430795073509216,
0.75,
0.032442379742860794
],
[
0.6156920790672302,
0.25,
0.9675576090812683
],
[
0.7103239893913269,
0.25,
0.6317991614341736
],
[
0.2896760404109955,
0.75,
0.3682008683681488
],
[
0.007115059997886419,
0.25,
0.26789969205856323
],
[
0.9928849339485168,
0.75,
0.7321003079414368
],
[
0.3673883378505707,
0.25,
0.5310896635055542
],
[
0.6326116919517517,
0.75,
0.4689103662967682
],
[
0.362187922000885,
0.75,
0.7172176241874695
],
[
0.637812077999115,
0.25,
0.2827824056148529
],
[
0.26903635263442993,
0.25,
0.8727589249610901
],
[
0.7309636473655701,
0.75,
0.12724106013774872
],
[
0.048720311373472214,
0.75,
0.07594811916351318
],
[
0.9512796998023987,
0.25,
0.9240518808364868
],
[
0.9476780891418457,
0.75,
0.4246208369731903
],
[
0.0523219108581543,
0.25,
0.5753791928291321
],
[
0.3188924193382263,
0.25,
0.18159760534763336
],
[
0.6811075806617737,
0.75,
0.8184024095535278
]
] |
{
"a": 10.07155990600586,
"b": 3.9732112884521484,
"c": 17.48119354248047,
"alpha": 90,
"beta": 98.6424560546875,
"gamma": 90
}
| 11
|
Er2S3
|
general_inorganic
| false
| null | 1.4691
| 0
| -2.366189
| false
|
[
"sulfide"
] | null |
mp-22854
|
[
"I",
"Pr"
] |
[
59,
59,
59,
59,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 14
| 2
|
[
[
0.10062676668167114,
0.75,
0.1535874754190445
],
[
0.8993732333183289,
0.25,
0.8464125394821167
],
[
0.5852004289627075,
0.75,
0.6581715941429138
],
[
0.4147995710372925,
0.25,
0.3418284058570862
],
[
0.6475393772125244,
0.75,
0.2825447916984558
],
[
0.3524606227874756,
0.25,
0.7174552083015442
],
[
0.1385553628206253,
0.75,
0.9271487593650818
],
[
0.8614446520805359,
0.25,
0.07285124808549881
],
[
0.687247633934021,
0.25,
0.5124897956848145
],
[
0.3127523362636566,
0.75,
0.48751020431518555
],
[
0.05430145934224129,
0.25,
0.3124578297138214
],
[
0.9456985592842102,
0.75,
0.6875421404838562
],
[
0.3571181893348694,
0.25,
0.12209240347146988
],
[
0.6428818106651306,
0.75,
0.8779075741767883
]
] |
{
"a": 9.020968437194824,
"b": 4.377362251281738,
"c": 14.801441192626953,
"alpha": 90,
"beta": 92.33345794677734,
"gamma": 90
}
| 11
|
Pr2I5
|
general_inorganic
| false
| null | 0.1283
| 0
| -1.678733
| false
|
[
"halide"
] | null |
mp-2309
|
[
"S",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20
| 2
|
[
[
0.8175957202911377,
0.25,
0.9970474243164062
],
[
0.1824042648077011,
0.75,
0.002952550072222948
],
[
0.45669907331466675,
0.25,
0.8098623156547546
],
[
0.5433009266853333,
0.75,
0.19013769924640656
],
[
0.06749652326107025,
0.25,
0.6680853962898254
],
[
0.9325034618377686,
0.75,
0.3319145739078522
],
[
0.3389907777309418,
0.25,
0.41631320118904114
],
[
0.6610091924667358,
0.75,
0.5836867690086365
],
[
0.022990550845861435,
0.25,
0.886526346206665
],
[
0.9770094752311707,
0.75,
0.11347366869449615
],
[
0.6915588974952698,
0.25,
0.7495086193084717
],
[
0.30844107270240784,
0.75,
0.2504913806915283
],
[
0.10240218043327332,
0.25,
0.43674972653388977
],
[
0.8975978493690491,
0.75,
0.5632502436637878
],
[
0.581161618232727,
0.25,
0.4020160734653473
],
[
0.41883835196495056,
0.75,
0.5979839563369751
],
[
0.7545026540756226,
0.25,
0.2232382893562317
],
[
0.24549731612205505,
0.75,
0.7767617106437683
],
[
0.3897494673728943,
0.25,
0.037411630153656006
],
[
0.6102505326271057,
0.75,
0.962588369846344
]
] |
{
"a": 10.86108112335205,
"b": 3.870666742324829,
"c": 11.11103343963623,
"alpha": 90,
"beta": 108.92890167236328,
"gamma": 90
}
| 11
|
Tm2S3
|
general_inorganic
| false
| null | 1.1832
| 0.022181
| -2.358876
| false
|
[
"sulfide"
] | null |
mp-23169
|
[
"Br",
"Pr"
] |
[
59,
59,
59,
59,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 14
| 2
|
[
[
0.07940006256103516,
0.25,
0.8402607440948486
],
[
0.9205999374389648,
0.75,
0.15973924100399017
],
[
0.5762097239494324,
0.25,
0.34100282192230225
],
[
0.42379024624824524,
0.75,
0.6589971780776978
],
[
0.6648710370063782,
0.25,
0.7267618775367737
],
[
0.3351289927959442,
0.75,
0.2732381522655487
],
[
0.14730660617351532,
0.25,
0.06985387206077576
],
[
0.8526933789253235,
0.75,
0.9301461577415466
],
[
0.6903266906738281,
0.75,
0.48859044909477234
],
[
0.3096733093261719,
0.25,
0.51140958070755
],
[
0.04640126973390579,
0.75,
0.6800854802131653
],
[
0.9535987377166748,
0.25,
0.3199145197868347
],
[
0.3492526113986969,
0.75,
0.8793628215789795
],
[
0.6507474184036255,
0.25,
0.1206371933221817
]
] |
{
"a": 7.936518669128418,
"b": 4.205187797546387,
"c": 13.497023582458496,
"alpha": 90,
"beta": 90.31221771240234,
"gamma": 90
}
| 11
|
Pr2Br5
|
general_inorganic
| false
| null | 0.2817
| 0
| -2.226461
| false
|
[
"halide"
] | null |
mp-2330
|
[
"Se",
"Nb"
] |
[
41,
41,
41,
41,
34,
34,
34,
34,
34,
34
] | 10
| 2
|
[
[
0.8857179880142212,
0.25,
0.36574864387512207
],
[
0.11428198963403702,
0.75,
0.6342513561248779
],
[
0.6781310439109802,
0.25,
0.9976723194122314
],
[
0.3218689262866974,
0.75,
0.0023276701103895903
],
[
0.270082950592041,
0.25,
0.4878283739089966
],
[
0.729917049407959,
0.75,
0.5121716260910034
],
[
0.03305887058377266,
0.25,
0.8425102233886719
],
[
0.9669411182403564,
0.75,
0.15748974680900574
],
[
0.5250134468078613,
0.75,
0.7972987294197083
],
[
0.47498658299446106,
0.25,
0.20270130038261414
]
] |
{
"a": 6.629969596862793,
"b": 3.4795618057250977,
"c": 9.300992012023926,
"alpha": 90,
"beta": 104.0746078491211,
"gamma": 90
}
| 11
|
Nb2Se3
|
hard_negative
| false
| null | 0
| 0.035002
| -0.974626
| true
|
[
"metallic"
] | null |
mp-27561
|
[
"O",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
8,
8,
8,
8
] | 22
| 2
|
[
[
0.2737734317779541,
0.8870163559913635,
0.5452550053596497
],
[
0.7262265682220459,
0.3870163559913635,
0.45474502444267273
],
[
0.7262265682220459,
0.11298363655805588,
0.45474502444267273
],
[
0.2737734317779541,
0.6129836440086365,
0.5452550053596497
],
[
0.060513030737638474,
0.8743309378623962,
0.8156707286834717
],
[
0.9394869804382324,
0.37433093786239624,
0.18432925641536713
],
[
0.9394869804382324,
0.12566906213760376,
0.18432925641536713
],
[
0.060513030737638474,
0.6256690621376038,
0.8156707286834717
],
[
0.9745095372200012,
0.75,
0.10172182321548462
],
[
0.02549044042825699,
0.25,
0.8982781767845154
],
[
0.8521837592124939,
0.75,
0.504342794418335
],
[
0.1478162407875061,
0.25,
0.4956572353839874
],
[
0.43365025520324707,
0.75,
0.849328339099884
],
[
0.5663497447967529,
0.25,
0.15067164599895477
],
[
0.3870173692703247,
0.6117091774940491,
0.13586662709712982
],
[
0.6129826307296753,
0.11170919984579086,
0.864133358001709
],
[
0.6129826307296753,
0.38829079270362854,
0.864133358001709
],
[
0.3870173692703247,
0.8882908225059509,
0.13586662709712982
],
[
0.8455536961555481,
0.25,
0.34099993109703064
],
[
0.1544463187456131,
0.75,
0.659000039100647
],
[
0.7784003019332886,
0.25,
0.004713039845228195
],
[
0.22159971296787262,
0.75,
0.9952869415283203
]
] |
{
"a": 8.427252769470215,
"b": 14.279024124145508,
"c": 11.774101257324219,
"alpha": 90,
"beta": 105.54071044921875,
"gamma": 90
}
| 11
|
Rb9O2
|
hard_negative
| false
| null | 0
| 0
| -0.65788
| true
|
[
"oxide",
"metallic"
] | null |
mp-2766475
|
[
"Mn",
"Ir"
] |
[
25,
25,
25,
25,
25,
25,
77,
77
] | 8
| 2
|
[
[
0.8386813998222351,
0.25,
0.17243409156799316
],
[
0.8348398208618164,
0.25,
0.6599557399749756
],
[
0.33408233523368835,
0.25,
0.16082622110843658
],
[
0.1613186150789261,
0.75,
0.8275659084320068
],
[
0.1651601791381836,
0.75,
0.340044230222702
],
[
0.665917694568634,
0.75,
0.8391737937927246
],
[
0.3359893262386322,
0.25,
0.6571934223175049
],
[
0.6640106439590454,
0.75,
0.3428065776824951
]
] |
{
"a": 5.313410758972168,
"b": 4.365945339202881,
"c": 5.3728461265563965,
"alpha": 90,
"beta": 118.97909545898438,
"gamma": 90
}
| 11
|
Mn3Ir
|
hard_negative
| false
| null | 0
| 0.089331
| -0.34604
| true
|
[
"metallic"
] | null |
mp-27684
|
[
"O",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8
] | 14
| 2
|
[
[
0.571564793586731,
0.25,
0.3917539715766907
],
[
0.42843517661094666,
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{
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"alpha": 90,
"beta": 109.2496337890625,
"gamma": 90
}
| 11
|
Tl4O3
|
general_inorganic
| false
| null | 1.0992
| 0
| -0.932556
| false
|
[
"oxide"
] | null |
mp-28062
|
[
"F",
"Sb"
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[
51,
51,
51,
51,
51,
51,
51,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 36
| 2
|
[
[
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0.13843968510627747,
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[
0.7518899440765381,
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{
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"alpha": 90,
"beta": 95.22004699707031,
"gamma": 90
}
| 11
|
Sb2F7
|
general_inorganic
| false
| null | 3.8056
| 0
| -2.679369
| false
|
[
"halide"
] | null |
mp-28149
|
[
"I",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
53,
53,
53,
53
] | 22
| 2
|
[
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0.9869593977928162,
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{
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"alpha": 90,
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"gamma": 90
}
| 11
|
Bi9I2
|
hard_negative
| false
| null | 0
| 0.02938
| -0.156411
| true
|
[
"halide",
"metallic"
] | null |
mp-28571
|
[
"Br",
"La"
] |
[
57,
57,
57,
57,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 14
| 2
|
[
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0.4258834719657898,
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0.3424164652824402,
0.75,
0.877992570400238
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[
0.6575835347175598,
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0.12200742959976196
]
] |
{
"a": 7.918697357177734,
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"c": 13.616944313049316,
"alpha": 90,
"beta": 90.96331024169922,
"gamma": 90
}
| 11
|
La2Br5
|
hard_negative
| false
| null | 0
| 0
| -2.330987
| true
|
[
"halide",
"metallic"
] | null |
mp-29652
|
[
"Se",
"Ta"
] |
[
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 16
| 2
|
[
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0.6676366329193115
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0.045816678553819656,
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0.3323633372783661
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0.2033481001853943,
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0.8662569522857666
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0.9255353808403015,
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0.0744645893573761,
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0.5834994912147522,
0.25,
0.35719242691993713
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[
0.4165005385875702,
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0.6428075432777405
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] |
{
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"c": 10.750115394592285,
"alpha": 90,
"beta": 108.14838409423828,
"gamma": 90
}
| 11
|
TaSe3
|
hard_negative
| false
| null | 0
| 0
| -0.742955
| true
|
[
"metallic"
] | null |
mp-29661
|
[
"Si",
"Pt"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 22
| 2
|
[
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0.22243265807628632,
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[
0.8021689057350159,
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 11
|
Si5Pt6
|
hard_negative
| false
| null | 0
| 0
| -0.720836
| true
|
[
"metallic"
] | null |
mp-30282
|
[
"I",
"La"
] |
[
57,
57,
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57,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 14
| 2
|
[
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[
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{
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"alpha": 90,
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}
| 11
|
La2I5
|
general_inorganic
| false
| null | 0.1718
| 0
| -1.777882
| false
|
[
"halide"
] | null |
mp-30420
|
[
"Sr",
"Au"
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[
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79,
79,
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79,
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] | 40
| 2
|
[
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0.7577301859855652
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0.14212292432785034
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[
0.9133119583129883,
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0.8578770756721497
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[
0.26410067081451416,
0.75,
0.042108990252017975
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[
0.7358993291854858,
0.25,
0.9578909873962402
]
] |
{
"a": 6.204333782196045,
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"c": 40.73616027832031,
"alpha": 90,
"beta": 94.2392349243164,
"gamma": 90
}
| 11
|
SrAu
|
hard_negative
| false
| null | 0
| 0
| -0.810244
| true
|
[
"metallic"
] | null |
mp-30471
|
[
"Ca",
"Cu"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 20
| 2
|
[
[
0.34515130519866943,
0.25,
0.8715254664421082
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[
0.6548486948013306,
0.75,
0.12847456336021423
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0.5458531379699707,
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0.6713041067123413
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0.4541468322277069,
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0.3286958932876587
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0.24084021151065826,
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0.47223177552223206
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0.7591598033905029,
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0.5277681946754456
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0.9400008320808411,
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0.27169549465179443
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0.05999917909502983,
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0.7283045053482056
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0.14456647634506226,
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0.07207696884870529
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0.8554335236549377,
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0.9279230237007141
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0.8049172759056091,
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0.8113552927970886
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0.19508270919322968,
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0.188644677400589
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0.0528474897146225,
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0.6114968657493591
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0.9471524953842163,
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0.38850313425064087
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0.7499885559082031,
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0.4115329384803772
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0.2500114142894745,
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0.5884670615196228
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[
0.4035564661026001,
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0.21163636445999146
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[
0.5964435338973999,
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0.7883636355400085
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[
0.6042466759681702,
0.25,
0.011259539984166622
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[
0.39575329422950745,
0.75,
0.9887404441833496
]
] |
{
"a": 5.787219047546387,
"b": 4.188248157501221,
"c": 19.558086395263672,
"alpha": 90,
"beta": 94.56103515625,
"gamma": 90
}
| 11
|
CaCu
|
hard_negative
| false
| null | 0
| 0.000139
| -0.10677
| true
|
[
"metallic"
] | null |
mp-30527
|
[
"S",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0.5224592685699463,
0.25,
0.883651077747345
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[
0.4775407612323761,
0.75,
0.11634893715381622
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[
0.890102207660675,
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0.203309565782547
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[
0.10989779233932495,
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0.7966904044151306
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0.8441908359527588,
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0.5413817763328552
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[
0.1558091938495636,
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0.4586182236671448
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0.6245140433311462,
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0.06421183049678802
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[
0.37548595666885376,
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0.9357881546020508
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0.27714595198631287,
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0.09623126685619354
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0.7228540778160095,
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0.9037687182426453
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0.43498799204826355,
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0.22869159281253815
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[
0.5650120377540588,
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0.771308422088623
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[
0.08949688822031021,
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0.9113541841506958
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0.910503089427948,
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0.088645800948143
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0.9136403799057007,
0.25,
0.7211125493049622
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[
0.08635961264371872,
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0.27888748049736023
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[
0.27276042103767395,
0.25,
0.7552634477615356
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[
0.7272396087646484,
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0.24473658204078674
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[
0.33039018511772156,
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0.4313497543334961
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[
0.669609785079956,
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0.5686502456665039
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[
0.9585983157157898,
0.25,
0.4076351225376129
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[
0.04140166938304901,
0.75,
0.5923649072647095
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[
0.3209370970726013,
0.25,
0.5660359859466553
],
[
0.6790629029273987,
0.75,
0.4339640140533447
]
] |
{
"a": 9.763086318969727,
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"c": 15.081158638000488,
"alpha": 90,
"beta": 108.5125961303711,
"gamma": 90
}
| 11
|
TaS3
|
hard_negative
| false
| null | 0
| 0
| -1.173654
| true
|
[
"sulfide",
"metallic"
] | null |
mp-30768
|
[
"Li",
"Sn"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
50,
50,
50,
50,
50,
50
] | 20
| 2
|
[
[
0.6048803329467773,
0.25,
0.27581068873405457
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[
0.39511963725090027,
0.75,
0.724189281463623
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[
0.9923224449157715,
0.25,
0.8714637160301208
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[
0.007677529938519001,
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0.12853629887104034
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0.004346869885921478,
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0.37869346141815186
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[
0.9956531524658203,
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0.6213065385818481
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0.2005321979522705,
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0.6820571422576904
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[
0.7994678020477295,
0.75,
0.31794285774230957
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[
0.18597674369812012,
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0.16860748827457428
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0.8140232563018799,
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0.8313925266265869
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[
0.40109696984291077,
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0.4654943645000458
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[
0.5989030003547668,
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0.5345056056976318
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0.39840778708457947,
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0.9858944416046143
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0.6015922427177429,
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0.014105560258030891
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0.5967452526092529,
0.25,
0.7762069702148438
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[
0.4032547175884247,
0.75,
0.22379301488399506
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[
0.8048633933067322,
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0.08399000018835068
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[
0.19513662159442902,
0.75,
0.9160100221633911
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[
0.8021031022071838,
0.25,
0.5684762597084045
],
[
0.19789691269397736,
0.75,
0.43152377009391785
]
] |
{
"a": 8.504709243774414,
"b": 4.697200298309326,
"c": 9.389498710632324,
"alpha": 90,
"beta": 106.00093078613281,
"gamma": 90
}
| 11
|
Li7Sn3
|
hard_negative
| true
| 14
| 0
| 0.000965
| -0.393683
| true
|
[
"li",
"metallic"
] | null |
mp-31103
|
[
"Ni",
"Te"
] |
[
28,
28,
28,
28,
28,
28,
52,
52,
52,
52
] | 10
| 2
|
[
[
0.709632158279419,
0.25,
0.36732929944992065
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[
0.29036784172058105,
0.75,
0.6326707005500793
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0.9919162392616272,
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0.6276674866676331
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0.008083770051598549,
0.75,
0.37233248353004456
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0.006484409794211388,
0.25,
0.12489593774080276
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0.9935156106948853,
0.75,
0.8751040697097778
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[
0.2747137248516083,
0.25,
0.8785371780395508
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[
0.7252863049507141,
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0.12146283686161041
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[
0.2853397727012634,
0.25,
0.38203638792037964
],
[
0.7146602272987366,
0.75,
0.6179636120796204
]
] |
{
"a": 6.06989860534668,
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"c": 7.525664329528809,
"alpha": 90,
"beta": 91.18861389160156,
"gamma": 90
}
| 11
|
Ni3Te2
|
hard_negative
| false
| null | 0
| 0.003406
| -0.148927
| true
|
[
"metallic"
] | null |
mp-31139
|
[
"Ni",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.6635238528251648,
0.25,
0.06026250123977661
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[
0.3364761471748352,
0.75,
0.9397374987602234
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[
0.5009027719497681,
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0.2265673726797104
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[
0.49909719824790955,
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0.7734326124191284
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0.8148706555366516,
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0.3934091329574585
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0.1851293295621872,
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0.6065908670425415
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0.6623546481132507,
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0.5604318380355835
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0.33764535188674927,
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0.9779981374740601,
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0.7272075414657593
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0.022001879289746284,
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0.27279242873191833
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0.8252637386322021,
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0.17473624646663666,
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[
0.13066186010837555,
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0.8693381547927856,
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0.9881666898727417
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[
0.9688839912414551,
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0.17795546352863312
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[
0.031116019934415817,
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0.8220445513725281
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[
0.29995638132095337,
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0.34475260972976685
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0.7000436186790466,
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0.6552473902702332
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[
0.13033947348594666,
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0.5120932459831238
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[
0.8696605563163757,
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0.4879067540168762
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[
0.463329941034317,
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0.6795831918716431
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[
0.5366700887680054,
0.75,
0.32041677832603455
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[
0.2933555245399475,
0.25,
0.8461806178092957
],
[
0.7066444754600525,
0.75,
0.15381941199302673
]
] |
{
"a": 5.367022514343262,
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"c": 21.102754592895508,
"alpha": 90,
"beta": 96.96273803710938,
"gamma": 90
}
| 11
|
TbNi
|
hard_negative
| false
| null | 0
| 0.00062
| -0.435346
| true
|
[
"metallic"
] | null |
mp-3216821
|
[
"O",
"Yb"
] |
[
70,
70,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6989189982414246,
0.75,
0.32221153378486633
],
[
0.30108100175857544,
0.25,
0.677788496017456
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[
0.7194960713386536,
0.75,
0.8985859155654907
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[
0.036405034363269806,
0.75,
0.8485483527183533
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[
0.2484470009803772,
0.75,
0.47826331853866577
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[
0.28050392866134644,
0.25,
0.10141409933567047
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[
0.9635949730873108,
0.25,
0.15145166218280792
],
[
0.7515529990196228,
0.25,
0.5217366814613342
]
] |
{
"a": 3.8848822116851807,
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"c": 6.289214611053467,
"alpha": 90,
"beta": 101.77882385253906,
"gamma": 90
}
| 11
|
YbO3
|
general_inorganic
| false
| null | 0.3474
| 0.169587
| -2.363323
| false
|
[
"oxide"
] | null |
mp-502
|
[
"S",
"As"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18
| 2
|
[
[
0.2579622268676758,
0.016180740669369698,
0.610344648361206
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[
0.7420377731323242,
0.5161807537078857,
0.38965538144111633
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0.7420377731323242,
0.9838192462921143,
0.38965538144111633
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0.2579622268676758,
0.48381924629211426,
0.610344648361206
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[
0.4639473259449005,
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0.047596968710422516
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[
0.5360527038574219,
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0.9524030089378357
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0.8012197613716125,
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0.02372441068291664
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[
0.19878025352954865,
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0.7860510349273682,
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0.5364990234375
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0.21394895017147064,
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0.5400330424308777,
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[
0.4599669277667999,
0.5408433079719543,
0.22460384666919708
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0.4599669277667999,
0.9591566920280457,
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0.5400330424308777,
0.45915672183036804,
0.7753961682319641
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[
0.09450341016054153,
0.037774600088596344,
0.8143736720085144
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[
0.9054965972900391,
0.5377746224403381,
0.1856263130903244
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[
0.09450341016054153,
0.46222540736198425,
0.8143736720085144
],
[
0.9054965972900391,
0.9622253775596619,
0.1856263130903244
]
] |
{
"a": 7.415135383605957,
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"c": 8.127065658569336,
"alpha": 90,
"beta": 101.55306243896484,
"gamma": 90
}
| 11
|
As4S5
|
general_inorganic
| false
| null | 1.997
| 0.003371
| -0.154504
| false
|
[
"sulfide"
] | null |
mp-510568
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
| 2
|
[
[
0.2582221031188965,
0.75,
0.27551186084747314
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[
0.7417778968811035,
0.25,
0.7244881391525269
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0.8050693869590759,
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0.19493061304092407,
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0.2596541941165924,
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0.74034583568573,
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0.9625807404518127,
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0.037419240921735764,
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[
0.4408945143222809,
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[
0.8543424606323242,
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[
0.3201448917388916,
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[
0.6798551082611084,
0.25,
0.5117878913879395
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[
0.1456575095653534,
0.75,
0.9688701629638672
]
] |
{
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"c": 7.217418670654297,
"alpha": 90,
"beta": 90.13916778564453,
"gamma": 90
}
| 11
|
V2O5
|
general_inorganic
| false
| null | 1.7022
| 0.010596
| -2.278425
| false
|
[
"oxide"
] | null |
mp-530033
|
[
"B",
"O"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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5,
5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8
] | 54
| 2
|
[
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0.08316300064325333,
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0.6763190031051636,
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[
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[
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| 11
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B8O
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| 11
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Y2S3
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In6S7
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HgO
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0.10283699631690979,
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0.5575649738311768,
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0.7347599864006042,
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[
0.39993900060653687,
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0.9463689923286438,
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[
0.3250960111618042,
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] |
{
"a": 7.500816822052002,
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"c": 11.652325630187988,
"alpha": 90,
"beta": 94.82511138916016,
"gamma": 90
}
| 11
|
SiO2
|
general_inorganic
| false
| null | 5.9287
| 0.021516
| -3.251316
| false
|
[
"oxide",
"silicate"
] | null |
mp-559360
|
[
"O",
"Si"
] |
[
14,
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14,
14,
14,
14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 72
| 2
|
[
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0.09405744820833206,
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0.5046546459197998,
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[
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[
0.9137869477272034,
0.844668984413147,
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]
] |
{
"a": 7.4146270751953125,
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"c": 9.745927810668945,
"alpha": 90,
"beta": 98.84245300292969,
"gamma": 90
}
| 11
|
SiO2
|
general_inorganic
| false
| null | 5.7962
| 0.017098
| -3.255734
| false
|
[
"oxide",
"silicate"
] | null |
mp-562561
|
[
"O",
"Mo"
] |
[
42,
42,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6646709442138672,
0.25,
0.7049070596694946
],
[
0.3353290557861328,
0.75,
0.295092910528183
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[
0.09219837188720703,
0.25,
0.674263060092926
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[
0.907801628112793,
0.75,
0.325736939907074
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[
0.5543664693832397,
0.75,
0.6297041773796082
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[
0.44563353061676025,
0.25,
0.37029585242271423
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[
0.7226809859275818,
0.25,
0.9384427070617676
],
[
0.2773190140724182,
0.75,
0.06155731901526451
]
] |
{
"a": 3.9167511463165283,
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"c": 7.281533241271973,
"alpha": 90,
"beta": 103.18296813964844,
"gamma": 90
}
| 11
|
MoO3
|
general_inorganic
| false
| null | 1.6843
| 0.027932
| -1.89671
| false
|
[
"oxide"
] | null |
mp-566
|
[
"P",
"Ce"
] |
[
58,
58,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
0.4736567735671997,
0.75,
0.13535434007644653
],
[
0.5263432264328003,
0.25,
0.8646456599235535
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[
0.20444226264953613,
0.75,
0.5783938765525818
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[
0.7955577373504639,
0.25,
0.4216061234474182
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[
0.1179189383983612,
0.08947528898715973,
0.4581064283847809
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[
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0.5894752740859985,
0.5418936014175415
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[
0.8820810317993164,
0.9105247259140015,
0.5418936014175415
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[
0.1179189383983612,
0.4105246961116791,
0.4581064283847809
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[
0.2047012597322464,
0.03653525933623314,
0.10512345284223557
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[
0.7952987551689148,
0.5365352630615234,
0.8948765397071838
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[
0.7952987551689148,
0.9634647369384766,
0.8948765397071838
],
[
0.2047012597322464,
0.46346473693847656,
0.10512345284223557
]
] |
{
"a": 4.9838666915893555,
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"c": 5.517374515533447,
"alpha": 90,
"beta": 103.9661636352539,
"gamma": 90
}
| 11
|
CeP5
|
hard_negative
| false
| null | 0
| 0
| -0.637633
| true
|
[
"metallic"
] | null |
mp-567638
|
[
"Ta",
"Pt"
] |
[
73,
73,
73,
73,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
0.3787556290626526,
0.75,
0.12234698981046677
],
[
0.7877770662307739,
0.25,
0.37267258763313293
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[
0.21222293376922607,
0.75,
0.6273273825645447
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[
0.6212443709373474,
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0.8776530027389526
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[
0.20727181434631348,
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0.6279515027999878
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[
0.7083794474601746,
0.49868592619895935,
0.622826337814331
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[
0.12008140981197357,
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0.874200165271759
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[
0.7083794474601746,
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[
0.29162052273750305,
0.9986859560012817,
0.37717366218566895
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[
0.6075133085250854,
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0.8756567239761353
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[
0.8799185752868652,
0.9988043308258057,
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[
0.7927281856536865,
0.75,
0.3720484673976898
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[
0.39248669147491455,
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0.12434326112270355
],
[
0.8799185752868652,
0.5011956691741943,
0.12579981982707977
],
[
0.29162052273750305,
0.5013140439987183,
0.37717366218566895
],
[
0.12008140981197357,
0.49880433082580566,
0.874200165271759
]
] |
{
"a": 4.896383285522461,
"b": 5.568665504455566,
"c": 9.336028099060059,
"alpha": 90,
"beta": 100.59400177001953,
"gamma": 90
}
| 11
|
TaPt3
|
hard_negative
| false
| null | 0
| 0
| -0.707126
| true
|
[
"metallic"
] | null |
mp-568792
|
[
"Si",
"Rh"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45
] | 18
| 2
|
[
[
0.4870297610759735,
0.75,
0.9227325320243835
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[
0.02236766926944256,
0.75,
0.8600150346755981
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[
0.3622512221336365,
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0.36378011107444763
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[
0.1056344285607338,
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0.5771412253379822
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0.5332707166671753,
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0.7764461636543274
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[
0.5129702091217041,
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[
0.6377487778663635,
0.75,
0.63621985912323
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[
0.4667292833328247,
0.75,
0.2235538363456726
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[
0.9776323437690735,
0.25,
0.13998499512672424
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[
0.8943655490875244,
0.75,
0.4228587746620178
],
[
0.6998589038848877,
0.25,
0.4997084438800812
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[
0.3001410961151123,
0.75,
0.5002915263175964
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[
0.10793867707252502,
0.75,
0.2735159695148468
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[
0.8920612931251526,
0.25,
0.7264840006828308
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[
0.7139313220977783,
0.25,
0.26978835463523865
],
[
0.7908792495727539,
0.25,
0.9497448801994324
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[
0.20912078022956848,
0.75,
0.05025511980056763
],
[
0.2860686779022217,
0.75,
0.730211615562439
]
] |
{
"a": 5.941965103149414,
"b": 3.529832124710083,
"c": 12.342631340026855,
"alpha": 90,
"beta": 100.12442779541016,
"gamma": 90
}
| 11
|
Si5Rh4
|
hard_negative
| false
| null | 0
| 0
| -0.760411
| true
|
[
"metallic"
] | null |
mp-568927
|
[
"Ag",
"I"
] |
[
47,
47,
53,
53
] | 4
| 2
|
[
[
0.8188629746437073,
0.75,
0.77674400806427
],
[
0.18113699555397034,
0.25,
0.22325600683689117
],
[
0.28154700994491577,
0.25,
0.741349995136261
],
[
0.7184529900550842,
0.75,
0.258650004863739
]
] |
{
"a": 4.34977388381958,
"b": 4.396367073059082,
"c": 6.097108364105225,
"alpha": 90,
"beta": 91.57260131835938,
"gamma": 90
}
| 11
|
AgI
|
general_inorganic
| false
| null | 0.9589
| 0.105617
| -0.362143
| false
|
[
"halide"
] | null |
mp-569776
|
[
"Ni",
"Ta"
] |
[
73,
73,
73,
73,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 16
| 2
|
[
[
0.6124972105026245,
0.25,
0.3781962990760803
],
[
0.3875028192996979,
0.75,
0.6218037009239197
],
[
0.7895389199256897,
0.25,
0.8724603056907654
],
[
0.2104610651731491,
0.75,
0.12753969430923462
],
[
0.7058178186416626,
0.0012763600097969174,
0.12319032102823257
],
[
0.11413978785276413,
0.002601759973913431,
0.3733326494693756
],
[
0.20212383568286896,
0.25,
0.12662264704704285
],
[
0.8858602046966553,
0.5026017427444458,
0.626667320728302
],
[
0.3658093214035034,
0.25,
0.6237868070602417
],
[
0.7058178186416626,
0.4987236261367798,
0.12319032102823257
],
[
0.6341906785964966,
0.75,
0.3762131929397583
],
[
0.2941822111606598,
0.9987236261367798,
0.8768096566200256
],
[
0.2941822111606598,
0.5012763738632202,
0.8768096566200256
],
[
0.8858602046966553,
0.9973982572555542,
0.626667320728302
],
[
0.7978761792182922,
0.75,
0.8733773231506348
],
[
0.11413978785276413,
0.4973982274532318,
0.3733326494693756
]
] |
{
"a": 4.500483989715576,
"b": 5.0775532722473145,
"c": 8.56418514251709,
"alpha": 90,
"beta": 100.8770751953125,
"gamma": 90
}
| 11
|
TaNi3
|
hard_negative
| false
| null | 0
| 0
| -0.327089
| true
|
[
"metallic"
] | null |
mp-570301
|
[
"Br",
"Ag"
] |
[
47,
47,
35,
35
] | 4
| 2
|
[
[
0.20852500200271606,
0.25,
0.23988300561904907
],
[
0.7914749979972839,
0.75,
0.7601169943809509
],
[
0.7231320142745972,
0.75,
0.2554050087928772
],
[
0.27686798572540283,
0.25,
0.7445949912071228
]
] |
{
"a": 4.11215877532959,
"b": 4.1547088623046875,
"c": 5.845791339874268,
"alpha": 90,
"beta": 91.1484146118164,
"gamma": 90
}
| 11
|
AgBr
|
general_inorganic
| false
| null | 0.699
| 0.072044
| -0.587577
| false
|
[
"halide"
] | null |
mp-570687
|
[
"Cl",
"Ag"
] |
[
47,
47,
17,
17
] | 4
| 2
|
[
[
0.8159809708595276,
0.75,
0.781919002532959
],
[
0.18401899933815002,
0.25,
0.21808099746704102
],
[
0.29234200716018677,
0.25,
0.7374359965324402
],
[
0.7076579928398132,
0.75,
0.2625640034675598
]
] |
{
"a": 3.9268789291381836,
"b": 4.003046989440918,
"c": 5.599418640136719,
"alpha": 90,
"beta": 95.62825012207031,
"gamma": 90
}
| 11
|
AgCl
|
general_inorganic
| false
| null | 0.872
| 0.01127
| -0.55717
| false
|
[
"halide"
] | null |
mp-570987
|
[
"Al",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
13,
13,
13,
13
] | 16
| 2
|
[
[
0.5063819885253906,
0.75,
0.673596978187561
],
[
0.7428730130195618,
0.25,
0.6056200265884399
],
[
0.7243030071258545,
0.25,
0.07136800140142441
],
[
0.2756969928741455,
0.75,
0.9286320209503174
],
[
0.25712698698043823,
0.75,
0.39438000321388245
],
[
0.4936180114746094,
0.25,
0.3264029920101166
],
[
0.9898660182952881,
0.25,
0.8004019856452942
],
[
0.28425198793411255,
0.25,
0.073123998939991
],
[
0.2211350053548813,
0.25,
0.5976859927177429
],
[
0.7788649797439575,
0.75,
0.4023140072822571
],
[
0.7157480120658875,
0.75,
0.9268760085105896
],
[
0.010134000331163406,
0.75,
0.19959799945354462
],
[
0.9962499737739563,
0.75,
0.660847008228302
],
[
0.4880160093307495,
0.25,
0.8304769992828369
],
[
0.0037499999161809683,
0.25,
0.339152991771698
],
[
0.5119839906692505,
0.75,
0.16952300071716309
]
] |
{
"a": 6.678812026977539,
"b": 5.205151081085205,
"c": 11.856657028198242,
"alpha": 90,
"beta": 90.99726867675781,
"gamma": 90
}
| 11
|
Ce3Al
|
hard_negative
| false
| null | 0
| 0.010923
| -0.224513
| true
|
[
"metallic"
] | null |
mp-571279
|
[
"Zr",
"I"
] |
[
40,
40,
40,
40,
53,
53,
53,
53,
53,
53,
53,
53
] | 12
| 2
|
[
[
0.3145233988761902,
0.25,
0.002815030049532652
],
[
0.8134071826934814,
0.25,
0.4969852864742279
],
[
0.6854766011238098,
0.75,
0.9971849918365479
],
[
0.18659283220767975,
0.75,
0.5030146837234497
],
[
0.3976725935935974,
0.25,
0.39489778876304626
],
[
0.6023274064064026,
0.75,
0.6051021814346313
],
[
0.447578489780426,
0.75,
0.1414416879415512
],
[
0.057347171008586884,
0.75,
0.8948806524276733
],
[
0.552421510219574,
0.25,
0.8585582971572876
],
[
0.8885148763656616,
0.75,
0.358412504196167
],
[
0.9426528215408325,
0.25,
0.10511934012174606
],
[
0.11148512363433838,
0.25,
0.641587495803833
]
] |
{
"a": 6.9143524169921875,
"b": 3.7735049724578857,
"c": 15.630800247192383,
"alpha": 90,
"beta": 95.37380981445312,
"gamma": 90
}
| 11
|
ZrI2
|
general_inorganic
| false
| null | 0.3161
| 0.000019
| -1.145334
| false
|
[
"halide"
] | null |
mp-572822
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.03931500017642975,
0.25,
0.7450100183486938
],
[
0.45286300778388977,
0.75,
0.09958799928426743
],
[
0.5471370220184326,
0.25,
0.9004120230674744
],
[
0.9606850147247314,
0.75,
0.25499001145362854
],
[
0.46433600783348083,
0.25,
0.06436999887228012
],
[
0.951885998249054,
0.25,
0.6075130105018616
],
[
0.5356640219688416,
0.75,
0.9356300234794617
],
[
0.048114001750946045,
0.75,
0.3924869894981384
],
[
0.3380019962787628,
0.25,
0.7836390137672424
],
[
0.17106500267982483,
0.75,
0.14536899328231812
],
[
0.6619979739189148,
0.75,
0.21636100113391876
],
[
0.8289350271224976,
0.25,
0.8546310067176819
]
] |
{
"a": 6.16788911819458,
"b": 3.9073009490966797,
"c": 11.408408164978027,
"alpha": 90,
"beta": 92.76791381835938,
"gamma": 90
}
| 11
|
TiO2
|
general_inorganic
| false
| null | 1.6966
| 0.532432
| -2.975623
| false
|
[
"oxide"
] | null |
mp-573815
|
[
"I",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24
| 2
|
[
[
0.15813684463500977,
0.75,
0.34898144006729126
],
[
0.16213290393352509,
0.8593485951423645,
0.13610577583312988
],
[
0.8378670811653137,
0.3593486249446869,
0.8638942241668701
],
[
0.8378670811653137,
0.1406513750553131,
0.8638942241668701
],
[
0.16213290393352509,
0.6406514048576355,
0.13610577583312988
],
[
0.8418631553649902,
0.25,
0.6510185599327087
],
[
0.5403432250022888,
0.41109681129455566,
0.8066877722740173
],
[
0.14995858073234558,
0.4102344512939453,
0.9838854074478149
],
[
0.11763367801904678,
0.25,
0.6209295988082886
],
[
0.15646347403526306,
0.9925667643547058,
0.3696769177913666
],
[
0.568432629108429,
0.25,
0.4614459276199341
],
[
0.8500414490699768,
0.5897655487060547,
0.016114600002765656
],
[
0.15689997375011444,
0.75,
0.8842517137527466
],
[
0.8435365557670593,
0.007433250080794096,
0.6303231120109558
],
[
0.8431000113487244,
0.25,
0.11574825644493103
],
[
0.43156740069389343,
0.75,
0.5385540723800659
],
[
0.8435365557670593,
0.4925667643547058,
0.6303231120109558
],
[
0.4596567451953888,
0.5889031887054443,
0.19331224262714386
],
[
0.5403432250022888,
0.08890318870544434,
0.8066877722740173
],
[
0.14995858073234558,
0.08976554870605469,
0.9838854074478149
],
[
0.8500414490699768,
0.9102344512939453,
0.016114600002765656
],
[
0.15646347403526306,
0.5074332356452942,
0.3696769177913666
],
[
0.4596567451953888,
0.9110968112945557,
0.19331224262714386
],
[
0.8823662996292114,
0.75,
0.3790704011917114
]
] |
{
"a": 9.086638450622559,
"b": 11.382536888122559,
"c": 9.829047203063965,
"alpha": 90,
"beta": 108.68013000488281,
"gamma": 90
}
| 11
|
ReI3
|
general_inorganic
| false
| null | 0.947
| 0
| -0.348768
| false
|
[
"halide"
] | null |
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