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-1187584
|
[
"Br",
"Tm"
] |
[
69,
69,
35,
35
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
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] |
{
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"c": 9.896987915039062,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
TmBr
|
hard_negative
| false
| null | 0
| 0.262673
| -1.223911
| true
|
[
"halide",
"metallic"
] | null |
mp-1187728
|
[
"V",
"I"
] |
[
23,
23,
53,
53
] | 4
| 2
|
[
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0.3333333432674408,
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] |
{
"a": 4.181151866912842,
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"c": 8.460864067077637,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
VI
|
hard_negative
| false
| null | 0
| 0.904382
| 0.348504
| true
|
[
"halide",
"metallic"
] | null |
mp-1188284
|
[
"Pd",
"Ce"
] |
[
58,
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58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
46,
46,
46,
46,
46,
46
] | 20
| 2
|
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0.9788510203361511
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0.6978309750556946
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0.6978309750556946
],
[
0.19059300422668457,
0.38118600845336914,
0.6978309750556946
]
] |
{
"a": 9.871925354003906,
"b": 9.871925354003906,
"c": 6.238539218902588,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Ce7Pd3
|
hard_negative
| false
| null | 0
| 0.051782
| -0.413122
| true
|
[
"metallic"
] | null |
mp-1188316
|
[
"O",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
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0.8239821791648865,
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[
0.8721683621406555,
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] |
{
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"c": 5.925638675689697,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Bi2O3
|
general_inorganic
| false
| null | 1.4737
| 0.050828
| -1.590899
| false
|
[
"oxide"
] | null |
mp-1188617
|
[
"Sm",
"Pt"
] |
[
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62,
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62,
62,
62,
62,
62,
62,
62,
62,
62,
78,
78,
78,
78,
78,
78
] | 20
| 2
|
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[
0.18917149305343628,
0.37834298610687256,
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] |
{
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"c": 6.443871974945068,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Sm7Pt3
|
hard_negative
| false
| null | 0
| 0
| -0.76894
| true
|
[
"metallic"
] | null |
mp-1188890
|
[
"Y",
"Pt"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
78,
78,
78,
78,
78,
78
] | 20
| 2
|
[
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0.3333333432674408,
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0.6666666865348816,
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0.1893630027770996,
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] |
{
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"c": 6.3089919090271,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Y7Pt3
|
hard_negative
| false
| null | 0
| 0.017899
| -0.89358
| true
|
[
"metallic"
] | null |
mp-1189031
|
[
"Rh",
"La"
] |
[
57,
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57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
45,
45,
45,
45,
45,
45
] | 20
| 2
|
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[
0.810027003288269,
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] |
{
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"gamma": 120
}
| 186
|
La7Rh3
|
hard_negative
| false
| null | 0
| 0
| -0.539573
| true
|
[
"metallic"
] | null |
mp-1189469
|
[
"Ni",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
28,
28,
28,
28,
28,
28
] | 20
| 2
|
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0.18820999562740326,
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]
] |
{
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"c": 6.396368026733398,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Pr7Ni3
|
hard_negative
| false
| null | 0
| 0.001095
| -0.171183
| true
|
[
"metallic"
] | null |
mp-1189474
|
[
"Y",
"Rh"
] |
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39,
39,
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39,
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45,
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] | 20
| 2
|
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| 186
|
Y7Rh3
|
hard_negative
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mp-1189498
|
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| 186
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Nd7Rh3
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hard_negative
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mp-1189501
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| 186
|
La7Pt3
|
hard_negative
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mp-1189638
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| 186
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Sm7Rh3
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mp-1189759
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Pr7Ir3
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mp-1196316
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[
0.6874880194664001,
0.5933169722557068,
0.5321249961853027
],
[
0.9058290123939514,
0.5933169722557068,
0.5321249961853027
],
[
0.4066829979419708,
0.31251201033592224,
0.5321249961853027
],
[
0.6874880194664001,
0.09417100250720978,
0.5321249961853027
]
] |
{
"a": 13.937979698181152,
"b": 13.937979698181152,
"c": 4.47658109664917,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Cr7C3
|
hard_negative
| false
| null | 0
| 0
| -0.098585
| true
|
[
"metallic"
] | null |
mp-1229277
|
[
"Fe",
"Ba"
] |
[
56,
56,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 26
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.26605600118637085
],
[
0.3333333432674408,
0.6666666865348816,
0.7660560011863708
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[
0.3333333432674408,
0.6666666865348816,
0.4851149916648865
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[
0.6666666865348816,
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[
0.6666666865348816,
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0.9851149916648865
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[
0.3333333432674408,
0.6666666865348816,
0.02214300073683262
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[
0,
0,
0.5040670037269592
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[
0,
0,
0.00406700000166893
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[
0.3333333432674408,
0.6666666865348816,
0.37422099709510803
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0.6666666865348816,
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[
0.17138250172138214,
0.828617513179779,
0.5934320092201233
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[
0.17138250172138214,
0.3427650034427643,
0.5934320092201233
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[
0.6572350263595581,
0.828617513179779,
0.5934320092201233
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[
0.8319674730300903,
0.16803249716758728,
0.4130229949951172
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[
0.8319674730300903,
0.6639350056648254,
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],
[
0.33606499433517456,
0.16803249716758728,
0.4130229949951172
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[
0.828617513179779,
0.17138250172138214,
0.0934320017695427
],
[
0.828617513179779,
0.6572350263595581,
0.0934320017695427
],
[
0.3427650034427643,
0.17138250172138214,
0.0934320017695427
],
[
0.16803249716758728,
0.8319674730300903,
0.9130229949951172
],
[
0.16803249716758728,
0.33606499433517456,
0.9130229949951172
],
[
0.6639350056648254,
0.8319674730300903,
0.9130229949951172
],
[
0,
0,
0.1793690025806427
],
[
0,
0,
0.6793689727783203
]
] |
{
"a": 4.660987854003906,
"b": 4.660987854003906,
"c": 21.60472869873047,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
BaFe12
|
hard_negative
| false
| null | 0
| 0.352098
| 0.352098
| true
|
[
"metallic"
] | null |
mp-1232236
|
[
"Se",
"Pm"
] |
[
61,
61,
34,
34
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9986069798469543
],
[
0.6666666865348816,
0.3333333432674408,
0.49860700964927673
],
[
0.3333333432674408,
0.6666666865348816,
0.37639299035072327
],
[
0.6666666865348816,
0.3333333432674408,
0.8763930201530457
]
] |
{
"a": 4.683566093444824,
"b": 4.683566093444824,
"c": 7.496437072753906,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
PmSe
|
hard_negative
| false
| null | 0
| 0.537762
| -1.56733
| true
|
[
"metallic"
] | null |
mp-12779
|
[
"Cd",
"Te"
] |
[
48,
48,
52,
52
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0003645599936135113
],
[
0.6666666865348816,
0.3333333432674408,
0.5003645420074463
],
[
0.3333333432674408,
0.6666666865348816,
0.3746354281902313
],
[
0.6666666865348816,
0.3333333432674408,
0.8746354579925537
]
] |
{
"a": 4.633266925811768,
"b": 4.633266925811768,
"c": 7.6024322509765625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CdTe
|
general_inorganic
| false
| null | 0.6186
| 0.002613
| -0.558127
| false
| null | null |
mp-13119
|
[
"O",
"Cd"
] |
[
48,
48,
8,
8
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.49866151809692383
],
[
0.3333333432674408,
0.6666666865348816,
0.9986615180969238
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[
0.6666666865348816,
0.3333333432674408,
0.8862384557723999
],
[
0.3333333432674408,
0.6666666865348816,
0.3862384855747223
]
] |
{
"a": 3.643894672393799,
"b": 3.643894672393799,
"c": 5.728494167327881,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CdO
|
hard_negative
| false
| null | 0
| 0.079256
| -1.266896
| true
|
[
"oxide",
"metallic"
] | null |
mp-13126
|
[
"N",
"Zr"
] |
[
40,
40,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9959459900856018
],
[
0.3333333432674408,
0.6666666865348816,
0.4959459900856018
],
[
0.6666666865348816,
0.3333333432674408,
0.38025400042533875
],
[
0.3333333432674408,
0.6666666865348816,
0.8802539706230164
]
] |
{
"a": 3.579644203186035,
"b": 3.579644203186035,
"c": 5.584096908569336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ZrN
|
hard_negative
| false
| null | 0
| 0.448493
| -1.527014
| true
|
[
"metallic"
] | null |
mp-1323723
|
[
"O",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
|
[
[
0.8315759897232056,
0.16842399537563324,
0.7484530210494995
],
[
0.16842399537563324,
0.3368479907512665,
0.24845300614833832
],
[
0.3368479907512665,
0.16842399537563324,
0.7484530210494995
],
[
0.6631519794464111,
0.8315759897232056,
0.24845300614833832
],
[
0.16842399537563324,
0.8315759897232056,
0.24845300614833832
],
[
0.8315759897232056,
0.6631519794464111,
0.7484530210494995
],
[
0.14938700199127197,
0.29877400398254395,
0.6520839929580688
],
[
0.850612998008728,
0.14938700199127197,
0.15208399295806885
],
[
0.29877400398254395,
0.14938700199127197,
0.15208399295806885
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[
0.701225996017456,
0.850612998008728,
0.6520839929580688
],
[
0.14938700199127197,
0.850612998008728,
0.6520839929580688
],
[
0.850612998008728,
0.701225996017456,
0.15208399295806885
],
[
0.4798629879951477,
0.9597259759902954,
0.3531999886035919
],
[
0.5201370120048523,
0.4798629879951477,
0.8532000184059143
],
[
0.9597259759902954,
0.4798629879951477,
0.8532000184059143
],
[
0.0402740016579628,
0.5201370120048523,
0.3531999886035919
],
[
0,
0,
0.8587380051612854
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[
0,
0,
0.3587380051612854
],
[
0.6666666865348816,
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0.6351959705352783
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[
0.4798629879951477,
0.5201370120048523,
0.3531999886035919
],
[
0.5201370120048523,
0.0402740016579628,
0.8532000184059143
],
[
0.3333333432674408,
0.6666666865348816,
0.1351960003376007
]
] |
{
"a": 6.146385669708252,
"b": 6.146385669708252,
"c": 9.875618934631348,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Mo3O8
|
hard_negative
| false
| null | 0
| 0.325354
| -1.626684
| true
|
[
"oxide",
"metallic"
] | null |
mp-13286
|
[
"Ca",
"Ge"
] |
[
20,
20,
32,
32,
32,
32
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.29225608706474304
],
[
0.6666666865348816,
0.3333333432674408,
0.7922561168670654
],
[
0.3333333432674408,
0.6666666865348816,
0.6045411229133606
],
[
0.6666666865348816,
0.3333333432674408,
0.1045411080121994
],
[
0,
0,
0.00021179999748710543
],
[
0,
0,
0.500211775302887
]
] |
{
"a": 4.004637241363525,
"b": 4.004637241363525,
"c": 10.162858009338379,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CaGe2
|
hard_negative
| false
| null | 0
| 0.004069
| -0.551371
| true
|
[
"metallic"
] | null |
mp-17535
|
[
"B",
"Ru"
] |
[
5,
5,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 20
| 2
|
[
[
0.18955768644809723,
0.810442328453064,
0.8332222700119019
],
[
0.37911537289619446,
0.18955768644809723,
0.33322227001190186
],
[
0.810442328453064,
0.6208846569061279,
0.33322227001190186
],
[
0.18955768644809723,
0.37911537289619446,
0.8332222700119019
],
[
0.6208846569061279,
0.810442328453064,
0.8332222700119019
],
[
0.810442328453064,
0.18955768644809723,
0.33322227001190186
],
[
0.1211950033903122,
0.8788049817085266,
0.24319738149642944
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[
0.2423900067806244,
0.1211950033903122,
0.7431973814964294
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[
0.8788049817085266,
0.7576099634170532,
0.7431973814964294
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[
0.1211950033903122,
0.2423900067806244,
0.24319738149642944
],
[
0.7576099634170532,
0.8788049817085266,
0.24319738149642944
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[
0.8788049817085266,
0.1211950033903122,
0.7431973814964294
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[
0.3333333432674408,
0.6666666865348816,
0.07159937918186188
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[
0.6666666865348816,
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0.5715993642807007
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[
0.4567227363586426,
0.5432772636413574,
0.5703464150428772
],
[
0.9134454727172852,
0.4567227363586426,
0.0703464075922966
],
[
0.5432772636413574,
0.08655452728271484,
0.0703464075922966
],
[
0.4567227363586426,
0.9134454727172852,
0.5703464150428772
],
[
0.08655452728271484,
0.5432772636413574,
0.5703464150428772
],
[
0.5432772636413574,
0.4567227363586426,
0.0703464075922966
]
] |
{
"a": 7.468814849853516,
"b": 7.468814849853516,
"c": 4.709552764892578,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
B3Ru7
|
hard_negative
| false
| null | 0
| 0.034602
| -0.141646
| true
|
[
"metallic"
] | null |
mp-18014
|
[
"Fe",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
26,
26,
26,
26,
26,
26
] | 20
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.024325020611286163
],
[
0.6666666865348816,
0.3333333432674408,
0.5243250131607056
],
[
0.1241147518157959,
0.8758852481842041,
0.25542932748794556
],
[
0.2482295036315918,
0.1241147518157959,
0.7554293274879456
],
[
0.8758852481842041,
0.7517704963684082,
0.7554293274879456
],
[
0.1241147518157959,
0.2482295036315918,
0.25542932748794556
],
[
0.7517704963684082,
0.8758852481842041,
0.25542932748794556
],
[
0.8758852481842041,
0.1241147518157959,
0.7554293274879456
],
[
0.5412653088569641,
0.4587346613407135,
0.059160541743040085
],
[
0.0825306624174118,
0.5412653088569641,
0.5591605305671692
],
[
0.4587346613407135,
0.917469322681427,
0.5591605305671692
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[
0.5412653088569641,
0.0825306624174118,
0.059160541743040085
],
[
0.917469322681427,
0.4587346613407135,
0.059160541743040085
],
[
0.4587346613407135,
0.5412653088569641,
0.5591605305671692
],
[
0.8163940906524658,
0.18360589444637299,
0.2873009443283081
],
[
0.6327881813049316,
0.8163940906524658,
0.7873009443283081
],
[
0.18360589444637299,
0.36721178889274597,
0.7873009443283081
],
[
0.8163940906524658,
0.6327881813049316,
0.2873009443283081
],
[
0.36721178889274597,
0.18360589444637299,
0.2873009443283081
],
[
0.18360589444637299,
0.8163940906524658,
0.7873009443283081
]
] |
{
"a": 9.622049331665039,
"b": 9.622049331665039,
"c": 6.289098262786865,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Th7Fe3
|
hard_negative
| false
| null | 0
| 0
| -0.123428
| true
|
[
"metallic"
] | null |
mp-18257
|
[
"C",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6,
6,
6,
6,
6,
6
] | 20
| 2
|
[
[
0.5456519722938538,
0.45434799790382385,
0.8158199787139893
],
[
0.45434799790382385,
0.9086959958076477,
0.31582000851631165
],
[
0.877593994140625,
0.75518798828125,
0.48968398571014404
],
[
0.1224059984087944,
0.877593994140625,
0.989683985710144
],
[
0.75518798828125,
0.877593994140625,
0.989683985710144
],
[
0.2448119968175888,
0.1224059984087944,
0.48968398571014404
],
[
0.877593994140625,
0.1224059984087944,
0.48968398571014404
],
[
0.1224059984087944,
0.2448119968175888,
0.989683985710144
],
[
0.9086959958076477,
0.45434799790382385,
0.8158199787139893
],
[
0.0913039967417717,
0.5456519722938538,
0.31582000851631165
],
[
0.45434799790382385,
0.5456519722938538,
0.31582000851631165
],
[
0.5456519722938538,
0.0913039967417717,
0.8158199787139893
],
[
0.3333333432674408,
0.6666666865348816,
0.8078889846801758
],
[
0.6666666865348816,
0.3333333432674408,
0.30788901448249817
],
[
0.18655900657176971,
0.37311801314353943,
0.5958669781684875
],
[
0.8134409785270691,
0.18655900657176971,
0.09586700052022934
],
[
0.37311801314353943,
0.18655900657176971,
0.09586700052022934
],
[
0.626882016658783,
0.8134409785270691,
0.5958669781684875
],
[
0.18655900657176971,
0.8134409785270691,
0.5958669781684875
],
[
0.8134409785270691,
0.626882016658783,
0.09586700052022934
]
] |
{
"a": 6.825783729553223,
"b": 6.825783729553223,
"c": 4.494815826416016,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Fe7C3
|
hard_negative
| false
| null | 0
| 0.081094
| 0.081094
| true
|
[
"metallic"
] | null |
mp-19128
|
[
"O",
"Co"
] |
[
27,
27,
8,
8
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0034741400741040707
],
[
0.6666666865348816,
0.3333333432674408,
0.5034741163253784
],
[
0.3333333432674408,
0.6666666865348816,
0.3716088533401489
],
[
0.6666666865348816,
0.3333333432674408,
0.8716088533401489
]
] |
{
"a": 3.197645664215088,
"b": 3.197645664215088,
"c": 5.228709697723389,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CoO
|
general_inorganic
| false
| null | 0.712
| 0.000413
| -1.271419
| false
|
[
"oxide"
] | null |
mp-1920
|
[
"P",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 36
| 2
|
[
[
0.9200266599655151,
0.46001332998275757,
0.3794844448566437
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[
0.46001332998275757,
0.5399866700172424,
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[
0,
0,
0.1985015571117401
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[
0,
0,
0.6985015869140625
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[
0.07997333258390427,
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0.8794844150543213
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[
0.5399866700172424,
0.46001332998275757,
0.3794844448566437
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[
0.7932522296905518,
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[
0.5865043997764587,
0.7932522296905518,
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[
0.20674780011177063,
0.41349560022354126,
0.23843881487846375
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[
0.7932522296905518,
0.5865043997764587,
0.7384388446807861
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[
0.41349560022354126,
0.20674780011177063,
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[
0.20674780011177063,
0.7932522296905518,
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[
0.46286362409591675,
0.5371363759040833,
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[
0.9257272481918335,
0.46286362409591675,
0.08910925686359406
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[
0.5371363759040833,
0.07427278161048889,
0.08910925686359406
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[
0.46286362409591675,
0.9257272481918335,
0.5891092419624329
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[
0.07427278161048889,
0.5371363759040833,
0.5891092419624329
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[
0.5371363759040833,
0.46286362409591675,
0.08910925686359406
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[
0.6666666865348816,
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[
0.3333333432674408,
0.6666666865348816,
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[
0,
0,
0.49946990609169006
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[
0,
0,
0.9994699358940125
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[
0.8211175203323364,
0.17888246476650238,
0.9425034523010254
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[
0.6422350406646729,
0.8211175203323364,
0.4425034523010254
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[
0.17888246476650238,
0.35776492953300476,
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[
0.8211175203323364,
0.6422350406646729,
0.9425034523010254
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[
0.35776492953300476,
0.17888246476650238,
0.9425034523010254
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[
0.17888246476650238,
0.8211175203323364,
0.4425034523010254
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[
0.18132084608078003,
0.81867915391922,
0.731283962726593
],
[
0.36264169216156006,
0.18132084608078003,
0.2312839776277542
],
[
0.81867915391922,
0.6373583078384399,
0.2312839776277542
],
[
0.18132084608078003,
0.36264169216156006,
0.731283962726593
],
[
0.6373583078384399,
0.81867915391922,
0.731283962726593
],
[
0.81867915391922,
0.18132084608078003,
0.2312839776277542
]
] |
{
"a": 6.731830596923828,
"b": 6.731830596923828,
"c": 10.918067932128906,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Ni5P4
|
hard_negative
| false
| null | 0
| 0
| -0.489262
| true
|
[
"metallic"
] | null |
mp-22205
|
[
"N",
"In"
] |
[
49,
49,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5004769563674927
],
[
0.3333333432674408,
0.6666666865348816,
0.000476929999422282
],
[
0.6666666865348816,
0.3333333432674408,
0.8795230984687805
],
[
0.3333333432674408,
0.6666666865348816,
0.37952306866645813
]
] |
{
"a": 3.550621271133423,
"b": 3.550621271133423,
"c": 5.732558727264404,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
InN
|
hard_negative
| false
| null | 0
| 0
| -0.117701
| true
|
[
"metallic"
] | null |
mp-22894
|
[
"Ag",
"I"
] |
[
47,
47,
53,
53
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0009841399732977152
],
[
0.6666666865348816,
0.3333333432674408,
0.5009841322898865
],
[
0.3333333432674408,
0.6666666865348816,
0.37891584634780884
],
[
0.6666666865348816,
0.3333333432674408,
0.8789158463478088
]
] |
{
"a": 4.6585564613342285,
"b": 4.6585564613342285,
"c": 7.552739143371582,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
AgI
|
general_inorganic
| false
| null | 1.3877
| 0.002614
| -0.465146
| false
|
[
"halide"
] | null |
mp-24669
|
[
"H",
"Cr"
] |
[
24,
24,
1,
1
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.49913400411605835
],
[
0.3333333432674408,
0.6666666865348816,
0.9991340041160583
],
[
0.6666666865348816,
0.3333333432674408,
0.12586599588394165
],
[
0.3333333432674408,
0.6666666865348816,
0.6258659958839417
]
] |
{
"a": 2.758010149002075,
"b": 2.758010149002075,
"c": 4.501095771789551,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CrH
|
hard_negative
| false
| null | 0
| 0.1659
| 0.1659
| true
|
[
"metallic"
] | null |
mp-2562
|
[
"S",
"Mn"
] |
[
25,
25,
16,
16
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9988446831703186
],
[
0.6666666865348816,
0.3333333432674408,
0.4988446831703186
],
[
0.6666666865348816,
0.3333333432674408,
0.12615430355072021
],
[
0.3333333432674408,
0.6666666865348816,
0.6261543035507202
]
] |
{
"a": 3.9535770416259766,
"b": 3.9535770416259766,
"c": 6.342528820037842,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MnS
|
hard_negative
| false
| null | 0
| 0.014529
| -1.12583
| true
|
[
"sulfide",
"metallic"
] | null |
mp-2653
|
[
"B",
"N"
] |
[
5,
5,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9997239708900452
],
[
0.3333333432674408,
0.6666666865348816,
0.49972400069236755
],
[
0.6666666865348816,
0.3333333432674408,
0.6252760291099548
],
[
0.3333333432674408,
0.6666666865348816,
0.12527599930763245
]
] |
{
"a": 2.5539395809173584,
"b": 2.5539395809173584,
"c": 4.2268548011779785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
BN
|
general_inorganic
| false
| null | 5.1976
| 0.094704
| -1.318275
| false
| null | null |
mp-27934
|
[
"Br",
"Cd"
] |
[
48,
48,
35,
35,
35,
35
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8750127553939819
],
[
0.3333333432674408,
0.6666666865348816,
0.37501272559165955
],
[
0,
0,
0.754124641418457
],
[
0,
0,
0.25412464141845703
],
[
0.3333333432674408,
0.6666666865348816,
0.9958606362342834
],
[
0.6666666865348816,
0.3333333432674408,
0.49586060643196106
]
] |
{
"a": 4.019519805908203,
"b": 4.019519805908203,
"c": 12.935683250427246,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CdBr2
|
general_inorganic
| false
| null | 2.9381
| 0.000303
| -1.226167
| false
|
[
"halide"
] | null |
mp-2811
|
[
"N",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
7,
7,
7,
7,
7,
7,
7,
7
] | 16
| 2
|
[
[
0.5142646431922913,
0.48573535680770874,
0.49263879656791687
],
[
0.028529280796647072,
0.5142646431922913,
0.9926388263702393
],
[
0.48573535680770874,
0.9714707136154175,
0.9926388263702393
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[
0.5142646431922913,
0.028529280796647072,
0.49263879656791687
],
[
0.9714707136154175,
0.48573535680770874,
0.49263879656791687
],
[
0.48573535680770874,
0.5142646431922913,
0.9926388263702393
],
[
0,
0,
0.48565560579299927
],
[
0,
0,
0.9856556057929993
],
[
0.8335093855857849,
0.1664906144142151,
0.7487648725509644
],
[
0.6670187711715698,
0.8335093855857849,
0.24876490235328674
],
[
0.1664906144142151,
0.3329812288284302,
0.24876490235328674
],
[
0.8335093855857849,
0.6670187711715698,
0.7487648725509644
],
[
0.3329812288284302,
0.1664906144142151,
0.7487648725509644
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[
0.1664906144142151,
0.8335093855857849,
0.24876490235328674
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[
0.6666666865348816,
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0.21713927388191223
],
[
0.3333333432674408,
0.6666666865348816,
0.7171393036842346
]
] |
{
"a": 5.743034839630127,
"b": 5.743034839630127,
"c": 5.643558502197266,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MoN
|
hard_negative
| false
| null | 0
| 0
| -0.54622
| true
|
[
"metallic"
] | null |
mp-28248
|
[
"Cd",
"I"
] |
[
48,
48,
53,
53,
53,
53
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5000389218330383
],
[
0.6666666865348816,
0.3333333432674408,
0.000038919999497011304
],
[
0,
0,
0.6178863048553467
],
[
0,
0,
0.11788628250360489
],
[
0.6666666865348816,
0.3333333432674408,
0.38207578659057617
],
[
0.3333333432674408,
0.6666666865348816,
0.8820757865905762
]
] |
{
"a": 4.27956485748291,
"b": 4.27956485748291,
"c": 14.596257209777832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CdI2
|
general_inorganic
| false
| null | 2.3656
| 0.000149
| -0.826934
| false
|
[
"halide"
] | null |
mp-30422
|
[
"Sr",
"Au"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
79,
79,
79,
79,
79,
79
] | 20
| 2
|
[
[
0.4578903913497925,
0.5421096086502075,
0.5687587261199951
],
[
0.915780782699585,
0.4578903913497925,
0.06875874847173691
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[
0.5421096086502075,
0.08421921730041504,
0.06875874847173691
],
[
0.4578903913497925,
0.915780782699585,
0.5687587261199951
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[
0.08421921730041504,
0.5421096086502075,
0.5687587261199951
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[
0.5421096086502075,
0.4578903913497925,
0.06875874847173691
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[
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[
0.12485907971858978,
0.875140905380249,
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[
0.24971815943717957,
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0.746285617351532
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[
0.875140905380249,
0.750281810760498,
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[
0.12485907971858978,
0.24971815943717957,
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[
0.750281810760498,
0.875140905380249,
0.24628564715385437
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[
0.875140905380249,
0.12485907971858978,
0.746285617351532
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[
0.18834036588668823,
0.8116596341133118,
0.8332961201667786
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[
0.37668073177337646,
0.18834036588668823,
0.33329612016677856
],
[
0.8116596341133118,
0.6233192682266235,
0.33329612016677856
],
[
0.18834036588668823,
0.37668073177337646,
0.8332961201667786
],
[
0.6233192682266235,
0.8116596341133118,
0.8332961201667786
],
[
0.8116596341133118,
0.18834036588668823,
0.33329612016677856
]
] |
{
"a": 11.117585182189941,
"b": 11.117585182189941,
"c": 7.2063679695129395,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Sr7Au3
|
hard_negative
| false
| null | 0
| 0
| -0.517273
| true
|
[
"metallic"
] | null |
mp-30565
|
[
"Co",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
27,
27,
27,
27,
27,
27
] | 20
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.04758964106440544
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[
0.6666666865348816,
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[
0.12573014199733734,
0.8742698431015015,
0.246844083070755
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[
0.2514602839946747,
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0.7468441128730774
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[
0.8742698431015015,
0.7485397458076477,
0.7468441128730774
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[
0.12573014199733734,
0.2514602839946747,
0.246844083070755
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[
0.7485397458076477,
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0.246844083070755
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[
0.8742698431015015,
0.12573014199733734,
0.7468441128730774
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[
0.5442783832550049,
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0.05144602060317993
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[
0.08855672925710678,
0.5442783832550049,
0.5514460206031799
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[
0.4557216465473175,
0.911443293094635,
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[
0.5442783832550049,
0.08855672925710678,
0.05144602060317993
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[
0.911443293094635,
0.4557216465473175,
0.05144602060317993
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[
0.4557216465473175,
0.5442783832550049,
0.5514460206031799
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[
0.8154435753822327,
0.18455640971660614,
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[
0.6308871507644653,
0.8154435753822327,
0.7958437204360962
],
[
0.18455640971660614,
0.3691128194332123,
0.7958437204360962
],
[
0.8154435753822327,
0.6308871507644653,
0.2958437502384186
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[
0.3691128194332123,
0.18455640971660614,
0.2958437502384186
],
[
0.18455640971660614,
0.8154435753822327,
0.7958437204360962
]
] |
{
"a": 9.705348014831543,
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"c": 6.2027387619018555,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Th7Co3
|
hard_negative
| false
| null | 0
| 0
| -0.152963
| true
|
[
"metallic"
] | null |
mp-30612
|
[
"Rh",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45,
45,
45
] | 20
| 2
|
[
[
0.7524224519729614,
0.8762112259864807,
0.9902284741401672
],
[
0.8762112259864807,
0.12378878146409988,
0.49022847414016724
],
[
0.5414823293685913,
0.4585177004337311,
0.7989192605018616
],
[
0.08296459913253784,
0.5414823293685913,
0.29891929030418396
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[
0.4585177004337311,
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[
0.5414823293685913,
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[
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0.4585177004337311,
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[
0.12378878146409988,
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[
0.8762112259864807,
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],
[
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],
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[
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],
[
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[
0.8103734850883484,
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[
0.1896265149116516,
0.3792530298233032,
0.5634397864341736
],
[
0.6207469701766968,
0.8103734850883484,
0.5634397864341736
],
[
0.8103734850883484,
0.1896265149116516,
0.06343980133533478
]
] |
{
"a": 9.651015281677246,
"b": 9.651015281677246,
"c": 6.096256256103516,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Er7Rh3
|
hard_negative
| false
| null | 0
| 0
| -0.647701
| true
|
[
"metallic"
] | null |
mp-30770
|
[
"Mn",
"Lu"
] |
[
71,
71,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.2576479911804199
],
[
0.6666666865348816,
0.3333333432674408,
0.7576479911804199
],
[
0.1712539941072464,
0.3425079882144928,
0.9489719867706299
],
[
0.8287460207939148,
0.1712539941072464,
0.4489719867706299
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[
0,
0,
0.7025589942932129
],
[
0,
0,
0.2025589942932129
],
[
0.6666666865348816,
0.3333333432674408,
0.12887799739837646
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[
0.3333333432674408,
0.6666666865348816,
0.6288779973983765
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[
0.8287460207939148,
0.6574919819831848,
0.4489719867706299
],
[
0.1712539941072464,
0.8287460207939148,
0.9489719867706299
],
[
0.6574919819831848,
0.8287460207939148,
0.9489719867706299
],
[
0.3425079882144928,
0.1712539941072464,
0.4489719867706299
]
] |
{
"a": 4.845049858093262,
"b": 4.845049858093262,
"c": 7.957780838012695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
LuMn5
|
hard_negative
| false
| null | 0
| 0.210518
| 0.176616
| true
|
[
"metallic"
] | null |
mp-30809
|
[
"Ni",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
28,
28,
28,
28,
28,
28
] | 20
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0711955726146698
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[
0.6666666865348816,
0.3333333432674408,
0.5711955428123474
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[
0.1270577758550644,
0.8729422092437744,
0.24068552255630493
],
[
0.2541155517101288,
0.1270577758550644,
0.7406855225563049
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[
0.8729422092437744,
0.7458844184875488,
0.7406855225563049
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[
0.1270577758550644,
0.2541155517101288,
0.24068552255630493
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[
0.7458844184875488,
0.8729422092437744,
0.24068552255630493
],
[
0.8729422092437744,
0.1270577758550644,
0.7406855225563049
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[
0.5445153117179871,
0.45548468828201294,
0.04009990021586418
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[
0.08903062343597412,
0.5445153117179871,
0.5400999188423157
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[
0.45548468828201294,
0.9109693765640259,
0.5400999188423157
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[
0.5445153117179871,
0.08903062343597412,
0.04009990021586418
],
[
0.9109693765640259,
0.45548468828201294,
0.04009990021586418
],
[
0.45548468828201294,
0.5445153117179871,
0.5400999188423157
],
[
0.8143205642700195,
0.18567945063114166,
0.30547845363616943
],
[
0.6286411285400391,
0.8143205642700195,
0.8054784536361694
],
[
0.18567945063114166,
0.3713589012622833,
0.8054784536361694
],
[
0.8143205642700195,
0.6286411285400391,
0.30547845363616943
],
[
0.3713589012622833,
0.18567945063114166,
0.30547845363616943
],
[
0.18567945063114166,
0.8143205642700195,
0.8054784536361694
]
] |
{
"a": 9.812599182128906,
"b": 9.812599182128906,
"c": 6.213546276092529,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Th7Ni3
|
hard_negative
| false
| null | 0
| 0
| -0.278086
| true
|
[
"metallic"
] | null |
mp-31164
|
[
"Ru",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
44,
44,
44,
44,
44,
44
] | 20
| 2
|
[
[
0.46289849281311035,
0.5371015071868896,
0.5358849763870239
],
[
0.5371015071868896,
0.0742029994726181,
0.03588499873876572
],
[
0.8741359710693359,
0.7482720017433167,
0.7571420073509216
],
[
0.12586399912834167,
0.8741359710693359,
0.25714200735092163
],
[
0.7482720017433167,
0.8741359710693359,
0.25714200735092163
],
[
0.25172799825668335,
0.12586399912834167,
0.7571420073509216
],
[
0.8741359710693359,
0.12586399912834167,
0.7571420073509216
],
[
0.12586399912834167,
0.25172799825668335,
0.25714200735092163
],
[
0.0742029994726181,
0.5371015071868896,
0.5358849763870239
],
[
0.9257969856262207,
0.46289849281311035,
0.03588499873876572
],
[
0.5371015071868896,
0.46289849281311035,
0.03588499873876572
],
[
0.46289849281311035,
0.9257969856262207,
0.5358849763870239
],
[
0.3333333432674408,
0.6666666865348816,
0.03843199834227562
],
[
0.6666666865348816,
0.3333333432674408,
0.5384320020675659
],
[
0.8182039856910706,
0.6364079713821411,
0.28716298937797546
],
[
0.18179599940776825,
0.8182039856910706,
0.7871630191802979
],
[
0.6364079713821411,
0.8182039856910706,
0.7871630191802979
],
[
0.3635919988155365,
0.18179599940776825,
0.28716298937797546
],
[
0.8182039856910706,
0.18179599940776825,
0.28716298937797546
],
[
0.18179599940776825,
0.3635919988155365,
0.7871630191802979
]
] |
{
"a": 9.62669563293457,
"b": 9.62669563293457,
"c": 6.1744561195373535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Ce7Ru3
|
hard_negative
| false
| null | 0
| 0.001128
| -0.270621
| true
|
[
"metallic"
] | null |
mp-549706
|
[
"O",
"Mg"
] |
[
12,
12,
8,
8
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.002159740077331662
],
[
0.6666666865348816,
0.3333333432674408,
0.5021597146987915
],
[
0.3333333432674408,
0.6666666865348816,
0.40244024991989136
],
[
0.6666666865348816,
0.3333333432674408,
0.9024402499198914
]
] |
{
"a": 3.3077869415283203,
"b": 3.3077869415283203,
"c": 4.982881546020508,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MgO
|
general_inorganic
| false
| null | 3.3701
| 0.118042
| -2.920267
| false
|
[
"oxide"
] | null |
mp-560588
|
[
"S",
"Zn"
] |
[
30,
30,
16,
16
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.00013968000712338835
],
[
0.6666666865348816,
0.3333333432674408,
0.5001396536827087
],
[
0.3333333432674408,
0.6666666865348816,
0.37486031651496887
],
[
0.6666666865348816,
0.3333333432674408,
0.8748603463172913
]
] |
{
"a": 3.8057963848114014,
"b": 3.8057963848114014,
"c": 6.237981796264648,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ZnS
|
general_inorganic
| false
| null | 2.0701
| 0.003044
| -0.959654
| false
|
[
"sulfide"
] | null |
mp-567290
|
[
"N",
"La"
] |
[
57,
57,
7,
7
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9975476861000061
],
[
0.6666666865348816,
0.3333333432674408,
0.4975476562976837
],
[
0.3333333432674408,
0.6666666865348816,
0.4124523401260376
],
[
0.6666666865348816,
0.3333333432674408,
0.9124523401260376
]
] |
{
"a": 4.1362223625183105,
"b": 4.1362223625183105,
"c": 5.922593116760254,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
LaN
|
general_inorganic
| false
| null | 1.1169
| 0.016428
| -1.558963
| false
| null | null |
mp-567503
|
[
"I",
"Pb"
] |
[
82,
82,
53,
53,
53,
53
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5001007318496704
],
[
0.3333333432674408,
0.6666666865348816,
0.00010070999996969476
],
[
0.6666666865348816,
0.3333333432674408,
0.871351957321167
],
[
0,
0,
0.12854833900928497
],
[
0,
0,
0.6285483241081238
],
[
0.3333333432674408,
0.6666666865348816,
0.371351957321167
]
] |
{
"a": 4.617843151092529,
"b": 4.617843151092529,
"c": 14.551229476928711,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
PbI2
|
general_inorganic
| false
| null | 2.4455
| 0
| -0.921867
| false
|
[
"halide"
] | null |
mp-567551
|
[
"C",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.812511682510376
],
[
0.3333333432674408,
0.6666666865348816,
0.5624873042106628
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[
0,
0,
0.37502843141555786
],
[
0.6666666865348816,
0.3333333432674408,
0.9374433755874634
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[
0.6666666865348816,
0.3333333432674408,
0.062487319111824036
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[
0,
0,
0.24998076260089874
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[
0,
0,
0.8750284314155579
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[
0.6666666865348816,
0.3333333432674408,
0.6874645948410034
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[
0.6666666865348816,
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0.4999731481075287
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[
0.3333333432674408,
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0.4374433755874634
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[
0.3333333432674408,
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0.9999731779098511
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[
0,
0,
0.7499807476997375
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[
0.6666666865348816,
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0.3125116527080536
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[
0,
0,
0.6249155402183533
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[
0.3333333432674408,
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0.1874646246433258
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[
0,
0,
0.12491553276777267
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[
0,
0,
0.17178814113140106
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[
0.3333333432674408,
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[
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[
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[
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[
0,
0,
0.9218953251838684
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[
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0.6093571782112122
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[
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[
0,
0,
0.4218953251838684
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[
0.6666666865348816,
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[
0,
0,
0.7968335151672363
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[
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0.10935717821121216
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[
0.3333333432674408,
0.6666666865348816,
0.8595215678215027
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[
0,
0,
0.29683348536491394
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[
0,
0,
0.6717881560325623
],
[
0.3333333432674408,
0.6666666865348816,
0.23447507619857788
]
] |
{
"a": 3.0764846801757812,
"b": 3.0764846801757812,
"c": 40.26768493652344,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
SiC
|
general_inorganic
| false
| null | 1.9706
| 0.000052
| -0.305894
| false
| null | null |
mp-568263
|
[
"Ga",
"Se"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.2142021805047989
],
[
0,
0,
0.5376647114753723
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[
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0.7142021656036377
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[
0,
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0.03766473010182381
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[
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0.2880938947200775
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[
0.6666666865348816,
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[
0,
0,
0.9637859463691711
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[
0,
0,
0.46378597617149353
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[
0,
0,
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[
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[
0.6666666865348816,
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[
0,
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0.32307177782058716
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[
0,
0,
0.1792692393064499
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[
0.3333333432674408,
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0.5725866556167603
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[
0,
0,
0.8230717778205872
],
[
0.3333333432674408,
0.6666666865348816,
0.42882657051086426
]
] |
{
"a": 3.774324417114258,
"b": 3.774324417114258,
"c": 33.009029388427734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
GaSe
|
general_inorganic
| false
| null | 1.2121
| 0
| -0.690019
| false
| null | null |
mp-569074
|
[
"Pt",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
78,
78,
78,
78,
78,
78
] | 20
| 2
|
[
[
0.4574040174484253,
0.5425959825515747,
0.2819008529186249
],
[
0.08519197255373001,
0.5425959825515747,
0.2819008529186249
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[
0.9148080348968506,
0.4574040174484253,
0.7819008827209473
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[
0.2576722800731659,
0.12883614003658295,
0.49332061409950256
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[
0.5425959825515747,
0.08519197255373001,
0.7819008827209473
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[
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0.8711638450622559,
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[
0.6666666865348816,
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[
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[
0.4574040174484253,
0.9148080348968506,
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[
0.5425959825515747,
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[
0.8711638450622559,
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[
0.12883614003658295,
0.2576722800731659,
0.9933205842971802
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[
0.8711638450622559,
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0.49332061409950256
],
[
0.3333333432674408,
0.6666666865348816,
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[
0.8116104602813721,
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[
0.8116104602813721,
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0.058646418154239655
],
[
0.6232209801673889,
0.8116104602813721,
0.5586464405059814
],
[
0.3767790198326111,
0.18838950991630554,
0.058646418154239655
],
[
0.18838950991630554,
0.3767790198326111,
0.5586464405059814
],
[
0.18838950991630554,
0.8116104602813721,
0.5586464405059814
]
] |
{
"a": 10.119192123413086,
"b": 10.119192123413086,
"c": 6.385691165924072,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Th7Pt3
|
hard_negative
| false
| null | 0
| 0
| -0.812273
| true
|
[
"metallic"
] | null |
mp-569802
|
[
"Si",
"Ir"
] |
[
14,
14,
14,
14,
14,
14,
77,
77
] | 8
| 2
|
[
[
0.832718014717102,
0.16728200018405914,
0.08145900070667267
],
[
0.16728200018405914,
0.832718014717102,
0.5814589858055115
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[
0.6654360294342041,
0.832718014717102,
0.5814589858055115
],
[
0.832718014717102,
0.6654360294342041,
0.08145900070667267
],
[
0.16728200018405914,
0.3345640003681183,
0.5814589858055115
],
[
0.3345640003681183,
0.16728200018405914,
0.08145900070667267
],
[
0.3333333432674408,
0.6666666865348816,
0.2546220123767853
],
[
0.6666666865348816,
0.3333333432674408,
0.7546219825744629
]
] |
{
"a": 4.7776360511779785,
"b": 4.7776360511779785,
"c": 6.422825813293457,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Si3Ir
|
hard_negative
| false
| null | 0
| 0.510364
| 0.061391
| true
|
[
"metallic"
] | null |
mp-569819
|
[
"Os",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
76,
76,
76,
76,
76,
76
] | 20
| 2
|
[
[
0.4611615836620331,
0.5388383865356445,
0.301711767911911
],
[
0.07767681777477264,
0.5388383865356445,
0.301711767911911
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[
0.9223231673240662,
0.4611615836620331,
0.8017117381095886
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[
0.2521613836288452,
0.1260806918144226,
0.5052562952041626
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[
0.5388383865356445,
0.07767681777477264,
0.8017117381095886
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[
0.7478386163711548,
0.8739193081855774,
0.005256299860775471
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[
0.6666666865348816,
0.3333333432674408,
0.28046518564224243
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[
0.1260806918144226,
0.8739193081855774,
0.005256299860775471
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[
0.4611615836620331,
0.9223231673240662,
0.301711767911911
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[
0.5388383865356445,
0.4611615836620331,
0.8017117381095886
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[
0.8739193081855774,
0.1260806918144226,
0.5052562952041626
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[
0.1260806918144226,
0.2521613836288452,
0.005256299860775471
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[
0.8739193081855774,
0.7478386163711548,
0.5052562952041626
],
[
0.3333333432674408,
0.6666666865348816,
0.7804651856422424
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[
0.8132511973381042,
0.6265023350715637,
0.04687488079071045
],
[
0.8132511973381042,
0.18674883246421814,
0.04687488079071045
],
[
0.6265023350715637,
0.8132511973381042,
0.5468748807907104
],
[
0.3734976649284363,
0.18674883246421814,
0.04687488079071045
],
[
0.18674883246421814,
0.3734976649284363,
0.5468748807907104
],
[
0.18674883246421814,
0.8132511973381042,
0.5468748807907104
]
] |
{
"a": 10.004615783691406,
"b": 10.004615783691406,
"c": 6.380578994750977,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Th7Os3
|
hard_negative
| false
| null | 0
| 0
| -0.37608
| true
|
[
"metallic"
] | null |
mp-570054
|
[
"Cd",
"I"
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9062293171882629
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[
0.6666666865348816,
0.3333333432674408,
0.7811388373374939
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[
0.6666666865348816,
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0.53123939037323
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0.3333333432674408,
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0,
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0.4363424777984619
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0,
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0.18656420707702637
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[
0,
0,
0.31129536032676697
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[
0,
0,
0.9363424777984619
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0.6666666865348816,
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0.6666666865348816,
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[
0,
0,
0.06134362891316414
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[
0.3333333432674408,
0.6666666865348816,
0.8761546015739441
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[
0,
0,
0.8112953305244446
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[
0.6666666865348816,
0.3333333432674408,
0.3761545717716217
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[
0.6666666865348816,
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],
[
0,
0,
0.5613436102867126
],
[
0,
0,
0.6865642070770264
]
] |
{
"a": 4.282057762145996,
"b": 4.282057762145996,
"c": 57.253082275390625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CdI2
|
general_inorganic
| false
| null | 2.3541
| 0.000267
| -0.826816
| false
|
[
"halide"
] | null |
mp-570089
|
[
"Cd",
"I"
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 36
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.7708702683448792
],
[
0.3333333432674408,
0.6666666865348816,
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[
0.6666666865348816,
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0.5207709074020386
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[
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0.9367082118988037
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[
0.3333333432674408,
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0.1882091611623764
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[
0.6666666865348816,
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[
0.6666666865348816,
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[
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[
0.3333333432674408,
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[
0.6666666865348816,
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[
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[
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[
0.6666666865348816,
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[
0,
0,
0.29089057445526123
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[
0,
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0.04086080938577652
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[
0.3333333432674408,
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[
0,
0,
0.9567536115646362
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[
0,
0,
0.7908905744552612
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[
0.6666666865348816,
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[
0,
0,
0.5408608317375183
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[
0,
0,
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[
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[
0,
0,
0.873444139957428
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[
0,
0,
0.6250370144844055
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[
0,
0,
0.45675361156463623
],
[
0.3333333432674408,
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0.5006329417228699
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[
0.6666666865348816,
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0.4166477918624878
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[
0.3333333432674408,
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0.8335230946540833
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[
0,
0,
0.37344416975975037
],
[
0.6666666865348816,
0.3333333432674408,
0.000632970011793077
],
[
0.6666666865348816,
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0.16824130713939667
],
[
0,
0,
0.20817841589450836
],
[
0.3333333432674408,
0.6666666865348816,
0.25081866979599
],
[
0,
0,
0.1250370442867279
]
] |
{
"a": 4.287811279296875,
"b": 4.287811279296875,
"c": 85.8870620727539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CdI2
|
general_inorganic
| false
| null | 2.3967
| 0.00034
| -0.826744
| false
|
[
"halide"
] | null |
mp-570557
|
[
"Co",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.16910900175571442
],
[
0,
0,
0.8998379707336426
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[
0,
0,
0.0898130014538765
],
[
0,
0,
0.39983800053596497
],
[
0.3333333432674408,
0.6666666865348816,
0.6691089868545532
],
[
0,
0,
0.5898129940032959
],
[
0.999472975730896,
0.499736487865448,
0.49863100051879883
],
[
0.16475500166416168,
0.32951000332832336,
0.25036799907684326
],
[
0.3333333432674408,
0.6666666865348816,
0.8482480049133301
],
[
0.16475500166416168,
0.8352450132369995,
0.25036799907684326
],
[
0.8352450132369995,
0.670490026473999,
0.7503679990768433
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[
0.3333333432674408,
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[
0.8352450132369995,
0.16475500166416168,
0.7503679990768433
],
[
0.500263512134552,
0.499736487865448,
0.49863100051879883
],
[
0.670490026473999,
0.8352450132369995,
0.25036799907684326
],
[
0.000526999996509403,
0.500263512134552,
0.9986310005187988
],
[
0.6666666865348816,
0.3333333432674408,
0.3482480049133301
],
[
0.6666666865348816,
0.3333333432674408,
0.6237000226974487
],
[
0.32951000332832336,
0.16475500166416168,
0.7503679990768433
],
[
0.500263512134552,
0.000526999996509403,
0.49863100051879883
],
[
0.3333333432674408,
0.6666666865348816,
0.12370000034570694
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[
0.499736487865448,
0.500263512134552,
0.9986310005187988
],
[
0.6666666865348816,
0.3333333432674408,
0.8722950220108032
],
[
0.499736487865448,
0.999472975730896,
0.9986310005187988
]
] |
{
"a": 4.7196197509765625,
"b": 4.7196197509765625,
"c": 15.471748352050781,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
NbCo3
|
hard_negative
| false
| null | 0
| 0.066042
| -0.074463
| true
|
[
"metallic"
] | null |
mp-570935
|
[
"Li",
"I"
] |
[
3,
3,
53,
53
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9968416690826416
],
[
0.6666666865348816,
0.3333333432674408,
0.4968416690826416
],
[
0.3333333432674408,
0.6666666865348816,
0.3781583309173584
],
[
0.6666666865348816,
0.3333333432674408,
0.8781583309173584
]
] |
{
"a": 4.544069290161133,
"b": 4.544069290161133,
"c": 7.2916975021362305,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
LiI
|
electrolyte_relevant
| true
| 2
| 4.3818
| 0
| -1.422324
| false
|
[
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-571094
|
[
"Ir",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
77,
77,
77,
77,
77,
77
] | 20
| 2
|
[
[
0.45777061581611633,
0.5422293543815613,
0.2952768802642822
],
[
0.08445873856544495,
0.5422293543815613,
0.2952768802642822
],
[
0.9155412316322327,
0.45777061581611633,
0.7952768802642822
],
[
0.25583183765411377,
0.12791591882705688,
0.49852219223976135
],
[
0.5422293543815613,
0.08445873856544495,
0.7952768802642822
],
[
0.7441681623458862,
0.8720840811729431,
0.998522162437439
],
[
0.6666666865348816,
0.3333333432674408,
0.3042837083339691
],
[
0.12791591882705688,
0.8720840811729431,
0.998522162437439
],
[
0.45777061581611633,
0.9155412316322327,
0.2952768802642822
],
[
0.5422293543815613,
0.45777061581611633,
0.7952768802642822
],
[
0.8720840811729431,
0.12791591882705688,
0.49852219223976135
],
[
0.12791591882705688,
0.25583183765411377,
0.998522162437439
],
[
0.8720840811729431,
0.7441681623458862,
0.49852219223976135
],
[
0.3333333432674408,
0.6666666865348816,
0.8042837381362915
],
[
0.8128730654716492,
0.6257461309432983,
0.05210569128394127
],
[
0.8128730654716492,
0.18712691962718964,
0.05210569128394127
],
[
0.6257461309432983,
0.8128730654716492,
0.5521056652069092
],
[
0.3742538392543793,
0.18712691962718964,
0.05210569128394127
],
[
0.18712691962718964,
0.3742538392543793,
0.5521056652069092
],
[
0.18712691962718964,
0.8128730654716492,
0.5521056652069092
]
] |
{
"a": 10.065983772277832,
"b": 10.065983772277832,
"c": 6.330543518066406,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Th7Ir3
|
hard_negative
| false
| null | 0
| 0
| -0.728711
| true
|
[
"metallic"
] | null |
mp-573601
|
[
"Ru",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
44,
44,
44,
44,
44,
44
] | 20
| 2
|
[
[
0.4596891701221466,
0.5403108596801758,
0.3015405535697937
],
[
0.08062165975570679,
0.5403108596801758,
0.3015405535697937
],
[
0.9193783402442932,
0.4596891701221466,
0.8015405535697937
],
[
0.2508155405521393,
0.12540777027606964,
0.505510687828064
],
[
0.5403108596801758,
0.08062165975570679,
0.8015405535697937
],
[
0.7491844892501831,
0.8745922446250916,
0.005510690156370401
],
[
0.6666666865348816,
0.3333333432674408,
0.2869681417942047
],
[
0.12540777027606964,
0.8745922446250916,
0.005510690156370401
],
[
0.4596891701221466,
0.9193783402442932,
0.3015405535697937
],
[
0.5403108596801758,
0.4596891701221466,
0.8015405535697937
],
[
0.8745922446250916,
0.12540777027606964,
0.505510687828064
],
[
0.12540777027606964,
0.2508155405521393,
0.005510690156370401
],
[
0.8745922446250916,
0.7491844892501831,
0.505510687828064
],
[
0.3333333432674408,
0.6666666865348816,
0.7869681119918823
],
[
0.8141641020774841,
0.6283282041549683,
0.04462045058608055
],
[
0.8141641020774841,
0.18583589792251587,
0.04462045058608055
],
[
0.6283282041549683,
0.8141641020774841,
0.5446204543113708
],
[
0.37167179584503174,
0.18583589792251587,
0.04462045058608055
],
[
0.18583589792251587,
0.37167179584503174,
0.5446204543113708
],
[
0.18583589792251587,
0.8141641020774841,
0.5446204543113708
]
] |
{
"a": 9.92040729522705,
"b": 9.92040729522705,
"c": 6.3739519119262695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Th7Ru3
|
hard_negative
| false
| null | 0
| 0
| -0.423836
| true
|
[
"metallic"
] | null |
mp-573855
|
[
"Ni",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
28,
28,
28,
28,
28,
28
] | 20
| 2
|
[
[
0.4624083936214447,
0.5375915765762329,
0.3212311267852783
],
[
0.3333333432674408,
0.6666666865348816,
0.7749025225639343
],
[
0.8740110993385315,
0.1259889155626297,
0.4957312047481537
],
[
0.748022198677063,
0.8740110993385315,
0.9957311749458313
],
[
0.8740110993385315,
0.748022198677063,
0.4957312047481537
],
[
0.0751831978559494,
0.5375915765762329,
0.3212311267852783
],
[
0.1259889155626297,
0.8740110993385315,
0.9957311749458313
],
[
0.5375915765762329,
0.0751831978559494,
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0.1876659095287323,
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0.8123340606689453,
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0.048403169959783554
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[
0.6246681809425354,
0.8123340606689453,
0.5484031438827515
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] |
{
"a": 10.046347618103027,
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"c": 6.51435661315918,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
La7Ni3
|
hard_negative
| false
| null | 0
| 0
| -0.226433
| true
|
[
"metallic"
] | null |
mp-574272
|
[
"Ca",
"Pb"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 48
| 2
|
[
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0.24422450363636017,
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[
0.9231640100479126,
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] |
{
"a": 16.44440269470215,
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"c": 6.919777870178223,
"alpha": 90,
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"gamma": 120
}
| 186
|
Ca5Pb3
|
hard_negative
| false
| null | 0
| 0.038841
| -0.504584
| true
|
[
"metallic"
] | null |
mp-580941
|
[
"Ag",
"I"
] |
[
47,
47,
47,
47,
53,
53,
53,
53
] | 8
| 2
|
[
[
0,
0,
0.32347407937049866
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0.6666666865348816,
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[
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[
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0.011639920063316822
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[
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0.6666666865348816,
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],
[
0,
0,
0.5116398930549622
]
] |
{
"a": 4.506275653839111,
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"c": 15.262368202209473,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
AgI
|
general_inorganic
| false
| null | 1.3759
| 0
| -0.46776
| false
|
[
"halide"
] | null |
mp-616476
|
[
"S",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16
] | 16
| 2
|
[
[
0.4705530107021332,
0.9411060214042664,
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[
0.4705530107021332,
0.5294470191001892,
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[
0,
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0.46202901005744934
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0.5294470191001892,
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[
0.16553600132465363,
0.33107200264930725,
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[
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0.7977309823036194
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[
0.33107200264930725,
0.16553600132465363,
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]
] |
{
"a": 6.732258319854736,
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"c": 5.367064952850342,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
FeS
|
hard_negative
| false
| null | 0
| 0.272707
| -0.484734
| true
|
[
"sulfide",
"metallic"
] | null |
mp-661
|
[
"N",
"Al"
] |
[
13,
13,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.4992870092391968
],
[
0.3333333432674408,
0.6666666865348816,
0.9992870092391968
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0.8807129859924316
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[
0.3333333432674408,
0.6666666865348816,
0.38071298599243164
]
] |
{
"a": 3.1285881996154785,
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"c": 5.0169548988342285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
AlN
|
general_inorganic
| false
| null | 4.0467
| 0
| -1.679672
| false
| null | null |
mp-672
|
[
"S",
"Cd"
] |
[
48,
48,
16,
16
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5002243518829346
],
[
0.3333333432674408,
0.6666666865348816,
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0.8767756223678589
],
[
0.3333333432674408,
0.6666666865348816,
0.3767756223678589
]
] |
{
"a": 4.168838024139404,
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"c": 6.7796173095703125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CdS
|
general_inorganic
| false
| null | 1.125
| 0
| -0.776608
| false
|
[
"sulfide"
] | null |
mp-7132
|
[
"Se",
"Dy"
] |
[
66,
66,
34,
34
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.024545999243855476
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[
0.6666666865348816,
0.3333333432674408,
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0.3504540026187897
],
[
0.6666666865348816,
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0.8504539728164673
]
] |
{
"a": 4.146115779876709,
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"c": 8.498056411743164,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
DySe
|
hard_negative
| false
| null | 0
| 0.472215
| -1.526211
| true
|
[
"metallic"
] | null |
mp-7140
|
[
"C",
"Si"
] |
[
14,
14,
6,
6
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.49960240721702576
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[
0.6666666865348816,
0.3333333432674408,
0.9996023774147034
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[
0.3333333432674408,
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0.8753976225852966
],
[
0.6666666865348816,
0.3333333432674408,
0.37539759278297424
]
] |
{
"a": 3.073513984680176,
"b": 3.073513984680176,
"c": 5.045247554779053,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
SiC
|
general_inorganic
| false
| null | 2.3029
| 0.004146
| -0.301801
| false
| null | null |
mp-754765
|
[
"O",
"Fe"
] |
[
26,
26,
26,
26,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.47174200415611267
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[
0,
0,
0.7236639857292175
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[
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0.22366400063037872
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[
0.3333333432674408,
0.6666666865348816,
0.9717419743537903
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[
0.6666666865348816,
0.3333333432674408,
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[
0,
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[
0,
0,
0.5271440148353577
],
[
0.3333333432674408,
0.6666666865348816,
0.7774490118026733
]
] |
{
"a": 3.403320074081421,
"b": 3.403320074081421,
"c": 10.717667579650879,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
FeO
|
hard_negative
| false
| null | 0
| 0.462871
| -1.018649
| true
|
[
"oxide",
"metallic"
] | null |
mp-755489
|
[
"O",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
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[
0.3333333432674408,
0.6666666865348816,
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[
0.16710355877876282,
0.33420711755752563,
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[
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0.33420711755752563,
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[
0.8328964114189148,
0.16710355877876282,
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[
0.16596916317939758,
0.83403080701828,
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[
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[
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[
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[
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0.48011404275894165,
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[
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[
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[
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[
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0.84060138463974
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[
0.83403080701828,
0.16596916317939758,
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]
] |
{
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"c": 8.6603364944458,
"alpha": 90,
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"gamma": 120
}
| 186
|
MnO2
|
general_inorganic
| false
| null | 0.8718
| 0.045345
| -1.777183
| false
|
[
"oxide"
] | null |
mp-755508
|
[
"O",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
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[
0.5207840204238892,
0.04156799986958504,
0.8409309983253479
],
[
0.1636269986629486,
0.836372971534729,
0.6019729971885681
],
[
0.836372971534729,
0.1636269986629486,
0.10197299718856812
],
[
0.4792160093784332,
0.9584320187568665,
0.3409309983253479
],
[
0.04156799986958504,
0.5207840204238892,
0.3409309983253479
],
[
0.3333333432674408,
0.6666666865348816,
0.09903500229120255
],
[
0.6727460026741028,
0.836372971534729,
0.6019729971885681
],
[
0.4792160093784332,
0.5207840204238892,
0.3409309983253479
],
[
0.1636269986629486,
0.3272539973258972,
0.6019729971885681
]
] |
{
"a": 5.6100382804870605,
"b": 5.6100382804870605,
"c": 8.551685333251953,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CoO2
|
hard_negative
| false
| null | 0
| 0.067827
| -1.004606
| true
|
[
"oxide",
"metallic"
] | null |
mp-756587
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.8319889903068542,
0.6639779806137085,
0.7111759781837463
],
[
0.8319889903068542,
0.16801099479198456,
0.7111759781837463
],
[
0.16801099479198456,
0.8319889903068542,
0.21117599308490753
],
[
0.16801099479198456,
0.3360219895839691,
0.21117599308490753
],
[
0.6666666865348816,
0.3333333432674408,
0.9897199869155884
],
[
0.3360219895839691,
0.16801099479198456,
0.7111759781837463
],
[
0.3333333432674408,
0.6666666865348816,
0.4897199869155884
],
[
0.6639779806137085,
0.8319889903068542,
0.21117599308490753
],
[
0.8289579749107361,
0.6579160094261169,
0.10269100219011307
],
[
0.5238239765167236,
0.476175993680954,
0.8382310271263123
],
[
0.6666666865348816,
0.3333333432674408,
0.5988709926605225
],
[
0,
0,
0.8129649758338928
],
[
0,
0,
0.3129650056362152
],
[
0.34208399057388306,
0.17104199528694153,
0.10269100219011307
],
[
0.952351987361908,
0.476175993680954,
0.8382310271263123
],
[
0.5238239765167236,
0.047648001462221146,
0.8382310271263123
],
[
0.17104199528694153,
0.8289579749107361,
0.6026909947395325
],
[
0.8289579749107361,
0.17104199528694153,
0.10269100219011307
],
[
0.476175993680954,
0.952351987361908,
0.33823099732398987
],
[
0.047648001462221146,
0.5238239765167236,
0.33823099732398987
],
[
0.3333333432674408,
0.6666666865348816,
0.09887100011110306
],
[
0.6579160094261169,
0.8289579749107361,
0.6026909947395325
],
[
0.476175993680954,
0.5238239765167236,
0.33823099732398987
],
[
0.17104199528694153,
0.34208399057388306,
0.6026909947395325
]
] |
{
"a": 5.947067737579346,
"b": 5.947067737579346,
"c": 9.068325996398926,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
TiO2
|
general_inorganic
| false
| null | 2.3165
| 0.117958
| -3.390097
| false
|
[
"oxide"
] | null |
mp-7631
|
[
"C",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8329861760139465
],
[
0.6666666865348816,
0.3333333432674408,
0.33298614621162415
],
[
0.6666666865348816,
0.3333333432674408,
0.6665006279945374
],
[
0.3333333432674408,
0.6666666865348816,
0.16650059819221497
],
[
0,
0,
0.4997294247150421
],
[
0,
0,
0.9997293949127197
],
[
0,
0,
0.8743664026260376
],
[
0,
0,
0.3743664026260376
],
[
0.3333333432674408,
0.6666666865348816,
0.7079967856407166
],
[
0.6666666865348816,
0.3333333432674408,
0.20799678564071655
],
[
0.6666666865348816,
0.3333333432674408,
0.5415216684341431
],
[
0.3333333432674408,
0.6666666865348816,
0.04152163863182068
]
] |
{
"a": 3.0766210556030273,
"b": 3.0766210556030273,
"c": 15.098084449768066,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
SiC
|
general_inorganic
| false
| null | 2.023
| 0.000008
| -0.305939
| false
| null | null |
mp-776911
|
[
"O",
"Mg"
] |
[
12,
12,
12,
12,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9696623682975769
],
[
0,
0,
0.22100231051445007
],
[
0,
0,
0.7210022807121277
],
[
0.6666666865348816,
0.3333333432674408,
0.4696623682975769
],
[
0.3333333432674408,
0.6666666865348816,
0.7798401713371277
],
[
0,
0,
0.5294933319091797
],
[
0,
0,
0.029493339359760284
],
[
0.6666666865348816,
0.3333333432674408,
0.2798401415348053
]
] |
{
"a": 3.250594139099121,
"b": 3.250594139099121,
"c": 10.386337280273438,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MgO
|
general_inorganic
| false
| null | 3.4246
| 0.138356
| -2.899953
| false
|
[
"oxide"
] | null |
mp-7868
|
[
"O",
"Pt"
] |
[
78,
78,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.4999861419200897
],
[
0.3333333432674408,
0.6666666865348816,
0.9999861121177673
],
[
0,
0,
0.10918539017438889
],
[
0,
0,
0.6091853976249695
],
[
0.3333333432674408,
0.6666666865348816,
0.3908264636993408
],
[
0.6666666865348816,
0.3333333432674408,
0.8908264636993408
]
] |
{
"a": 3.1314194202423096,
"b": 3.1314194202423096,
"c": 8.5833740234375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
PtO2
|
general_inorganic
| false
| null | 1.5362
| 0.05598
| -0.870623
| false
|
[
"oxide"
] | null |
mp-7926
|
[
"Se",
"Ta"
] |
[
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.37328457832336426
],
[
0.3333333432674408,
0.6666666865348816,
0.8732845783233643
],
[
0.6666666865348816,
0.3333333432674408,
0.12207137048244476
],
[
0.3333333432674408,
0.6666666865348816,
0.622071385383606
],
[
0.6666666865348816,
0.3333333432674408,
0.9351885914802551
],
[
0.3333333432674408,
0.6666666865348816,
0.43518856167793274
],
[
0.6666666865348816,
0.3333333432674408,
0.8114323019981384
],
[
0.3333333432674408,
0.6666666865348816,
0.31143227219581604
],
[
0,
0,
0.06020341068506241
],
[
0,
0,
0.5602034330368042
],
[
0,
0,
0.1838177889585495
],
[
0,
0,
0.6838178038597107
]
] |
{
"a": 3.476600408554077,
"b": 3.476600408554077,
"c": 26.917320251464844,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
TaSe2
|
hard_negative
| false
| null | 0
| 0.000934
| -0.93112
| true
|
[
"metallic"
] | null |
mp-863656
|
[
"H",
"Pm"
] |
[
61,
61,
1,
1
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8833416104316711
],
[
0.3333333432674408,
0.6666666865348816,
0.38334161043167114
],
[
0.6666666865348816,
0.3333333432674408,
0.4917236268520355
],
[
0.3333333432674408,
0.6666666865348816,
0.9917236566543579
]
] |
{
"a": 3.8179984092712402,
"b": 3.8179984092712402,
"c": 6.04902982711792,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
PmH
|
hard_negative
| false
| null | 0
| 0
| -0.488603
| true
|
[
"metallic"
] | null |
mp-866056
|
[
"N",
"Ac"
] |
[
89,
89,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.48489493131637573
],
[
0.3333333432674408,
0.6666666865348816,
0.9848949313163757
],
[
0.6666666865348816,
0.3333333432674408,
0.890098512172699
],
[
0.3333333432674408,
0.6666666865348816,
0.390098512172699
]
] |
{
"a": 4.280277252197266,
"b": 4.280277252197266,
"c": 6.295135498046875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
AcN
|
hard_negative
| false
| null | 0.0517
| 0
| -1.322563
| false
| null | null |
mp-8880
|
[
"Al",
"P"
] |
[
13,
13,
15,
15
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.00006900000153109431
],
[
0.6666666865348816,
0.3333333432674408,
0.5000690221786499
],
[
0.3333333432674408,
0.6666666865348816,
0.3749310076236725
],
[
0.6666666865348816,
0.3333333432674408,
0.8749309778213501
]
] |
{
"a": 3.863482713699341,
"b": 3.863482713699341,
"c": 6.341443061828613,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
AlP
|
general_inorganic
| false
| null | 1.9533
| 0.004434
| -0.732814
| false
| null | null |
mp-8882
|
[
"P",
"Ga"
] |
[
31,
31,
15,
15
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5000544786453247
],
[
0.3333333432674408,
0.6666666865348816,
0.000054489999456563964
],
[
0.6666666865348816,
0.3333333432674408,
0.8739455342292786
],
[
0.3333333432674408,
0.6666666865348816,
0.3739455044269562
]
] |
{
"a": 3.841718912124634,
"b": 3.841718912124634,
"c": 6.332932949066162,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
GaP
|
general_inorganic
| false
| null | 1.3002
| 0.008459
| -0.500457
| false
| null | null |
mp-8883
|
[
"Ga",
"As"
] |
[
31,
31,
33,
33
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.999984085559845
],
[
0.6666666865348816,
0.3333333432674408,
0.49998408555984497
],
[
0.3333333432674408,
0.6666666865348816,
0.3740158975124359
],
[
0.6666666865348816,
0.3333333432674408,
0.8740159273147583
]
] |
{
"a": 3.9935903549194336,
"b": 3.9935903549194336,
"c": 6.586109161376953,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
GaAs
|
general_inorganic
| false
| null | 0.2238
| 0.005464
| -0.440813
| false
| null | null |
mp-8884
|
[
"Zn",
"Te"
] |
[
30,
30,
52,
52
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0010350400116294622
],
[
0.6666666865348816,
0.3333333432674408,
0.5010350346565247
],
[
0.3333333432674408,
0.6666666865348816,
0.37396496534347534
],
[
0.6666666865348816,
0.3333333432674408,
0.8739649653434753
]
] |
{
"a": 4.308039665222168,
"b": 4.308039665222168,
"c": 7.108674049377441,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ZnTe
|
general_inorganic
| false
| null | 1.1003
| 0.005252
| -0.678911
| false
| null | null |
mp-966800
|
[
"P",
"In"
] |
[
49,
49,
15,
15
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5001962780952454
],
[
0.3333333432674408,
0.6666666865348816,
0.00019624999549705535
],
[
0.6666666865348816,
0.3333333432674408,
0.8748047351837158
],
[
0.3333333432674408,
0.6666666865348816,
0.3748047351837158
]
] |
{
"a": 4.1681108474731445,
"b": 4.1681108474731445,
"c": 6.839990139007568,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
InP
|
general_inorganic
| false
| null | 0.528
| 0.003934
| -0.35434
| false
| null | null |
mp-971820
|
[
"H",
"Zn"
] |
[
30,
30,
1,
1
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3236309885978699
],
[
0.6666666865348816,
0.3333333432674408,
0.8236309885978699
],
[
0.6666666865348816,
0.3333333432674408,
0.5513700246810913
],
[
0.3333333432674408,
0.6666666865348816,
0.05136999860405922
]
] |
{
"a": 2.6926279067993164,
"b": 2.6926279067993164,
"c": 6.5864691734313965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ZnH
|
hard_negative
| false
| null | 0
| 0.326733
| 0.326733
| true
|
[
"metallic"
] | null |
mp-971863
|
[
"P",
"Zn"
] |
[
30,
30,
15,
15
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3558399975299835
],
[
0.6666666865348816,
0.3333333432674408,
0.8558400273323059
],
[
0.3333333432674408,
0.6666666865348816,
0.01916000060737133
],
[
0.6666666865348816,
0.3333333432674408,
0.5191599726676941
]
] |
{
"a": 3.6346561908721924,
"b": 3.6346561908721924,
"c": 6.914071083068848,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ZnP
|
hard_negative
| false
| null | 0
| 0.317808
| 0.039132
| true
|
[
"metallic"
] | null |
mp-971911
|
[
"N",
"Zn"
] |
[
30,
30,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8686666488647461
],
[
0.3333333432674408,
0.6666666865348816,
0.3686666488647461
],
[
0.6666666865348816,
0.3333333432674408,
0.5062820315361023
],
[
0.3333333432674408,
0.6666666865348816,
0.006282030139118433
]
] |
{
"a": 3.16231107711792,
"b": 3.16231107711792,
"c": 5.382368087768555,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ZnN
|
hard_negative
| false
| null | 0
| 0.555736
| 0.519967
| true
|
[
"metallic"
] | null |
mp-972036
|
[
"N",
"W"
] |
[
74,
74,
7,
7
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3427349925041199
],
[
0.6666666865348816,
0.3333333432674408,
0.8427349925041199
],
[
0.3333333432674408,
0.6666666865348816,
0.03226400166749954
],
[
0.6666666865348816,
0.3333333432674408,
0.532263994216919
]
] |
{
"a": 2.9235737323760986,
"b": 2.9235737323760986,
"c": 6.452064037322998,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
WN
|
hard_negative
| false
| null | 0
| 0.290295
| -0.174125
| true
|
[
"metallic"
] | null |
mp-973674
|
[
"N",
"Hg"
] |
[
80,
80,
7,
7
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.008264999836683273
],
[
0.6666666865348816,
0.3333333432674408,
0.5082650184631348
],
[
0.3333333432674408,
0.6666666865348816,
0.36673301458358765
],
[
0.6666666865348816,
0.3333333432674408,
0.8667330145835876
]
] |
{
"a": 3.6352522373199463,
"b": 3.6352522373199463,
"c": 6.140911102294922,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
HgN
|
hard_negative
| false
| null | 0
| 1.415452
| 1.415452
| true
|
[
"metallic"
] | null |
mp-973676
|
[
"S",
"Hg"
] |
[
80,
80,
16,
16
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5001233220100403
],
[
0.3333333432674408,
0.6666666865348816,
0.00012329999299254268
],
[
0.6666666865348816,
0.3333333432674408,
0.8748766779899597
],
[
0.3333333432674408,
0.6666666865348816,
0.3748767077922821
]
] |
{
"a": 4.196356296539307,
"b": 4.196356296539307,
"c": 6.870253086090088,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
HgS
|
hard_negative
| false
| null | 0
| 0.001589
| -0.373951
| true
|
[
"sulfide",
"metallic"
] | null |
mp-973785
|
[
"N",
"Pb"
] |
[
82,
82,
7,
7
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3703410029411316
],
[
0.6666666865348816,
0.3333333432674408,
0.8703410029411316
],
[
0.3333333432674408,
0.6666666865348816,
0.004660000093281269
],
[
0.6666666865348816,
0.3333333432674408,
0.5046600103378296
]
] |
{
"a": 3.785750150680542,
"b": 3.785750150680542,
"c": 6.5589799880981445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
PbN
|
hard_negative
| false
| null | 0
| 0.66162
| 0.66162
| true
|
[
"metallic"
] | null |
mp-973933
|
[
"N",
"Ni"
] |
[
28,
28,
7,
7
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.37304601073265076
],
[
0.6666666865348816,
0.3333333432674408,
0.8730459809303284
],
[
0.3333333432674408,
0.6666666865348816,
0.001955999992787838
],
[
0.6666666865348816,
0.3333333432674408,
0.5019559860229492
]
] |
{
"a": 3.0334677696228027,
"b": 3.0334677696228027,
"c": 5.070463180541992,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
NiN
|
hard_negative
| false
| null | 0
| 0.31253
| 0.31253
| true
|
[
"metallic"
] | null |
mp-973936
|
[
"Ni",
"I"
] |
[
28,
28,
53,
53
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.36981499195098877
],
[
0.6666666865348816,
0.3333333432674408,
0.8698149919509888
],
[
0.3333333432674408,
0.6666666865348816,
0.005187000147998333
],
[
0.6666666865348816,
0.3333333432674408,
0.5051869750022888
]
] |
{
"a": 4.055538654327393,
"b": 4.055538654327393,
"c": 6.872491836547852,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
NiI
|
hard_negative
| false
| null | 0
| 0.232129
| -0.053077
| true
|
[
"halide",
"metallic"
] | null |
mp-973976
|
[
"Br",
"Lu"
] |
[
71,
71,
35,
35
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3309899866580963
],
[
0.6666666865348816,
0.3333333432674408,
0.8309900164604187
],
[
0.3333333432674408,
0.6666666865348816,
0.04401100054383278
],
[
0.6666666865348816,
0.3333333432674408,
0.5440109968185425
]
] |
{
"a": 3.6068742275238037,
"b": 3.6068742275238037,
"c": 9.871748924255371,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
LuBr
|
hard_negative
| false
| null | 0
| 0.281381
| -1.195112
| true
|
[
"halide",
"metallic"
] | null |
mp-974315
|
[
"Ru",
"I"
] |
[
44,
44,
53,
53
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.36531201004981995
],
[
0.6666666865348816,
0.3333333432674408,
0.8653119802474976
],
[
0.3333333432674408,
0.6666666865348816,
0.009688000194728374
],
[
0.6666666865348816,
0.3333333432674408,
0.5096880197525024
]
] |
{
"a": 4.029932022094727,
"b": 4.029932022094727,
"c": 7.4289751052856445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
RuI
|
hard_negative
| false
| null | 0
| 0.677549
| 0.677549
| true
|
[
"halide",
"metallic"
] | null |
mp-974469
|
[
"Te",
"Re"
] |
[
75,
75,
52,
52
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0378279983997345
],
[
0.6666666865348816,
0.3333333432674408,
0.5378280282020569
],
[
0.3333333432674408,
0.6666666865348816,
0.3371720016002655
],
[
0.6666666865348816,
0.3333333432674408,
0.8371719717979431
]
] |
{
"a": 3.2989940643310547,
"b": 3.2989940643310547,
"c": 8.862069129943848,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ReTe
|
hard_negative
| false
| null | 0
| 0.901992
| 0.575514
| true
|
[
"metallic"
] | null |
mp-974474
|
[
"Br",
"Re"
] |
[
75,
75,
35,
35
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3265930116176605
],
[
0.6666666865348816,
0.3333333432674408,
0.8265929818153381
],
[
0.3333333432674408,
0.6666666865348816,
0.04840800166130066
],
[
0.6666666865348816,
0.3333333432674408,
0.5484079718589783
]
] |
{
"a": 3.076500415802002,
"b": 3.076500415802002,
"c": 8.733072280883789,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ReBr
|
hard_negative
| false
| null | 0
| 1.511013
| 1.046157
| true
|
[
"halide",
"metallic"
] | null |
mp-975142
|
[
"Rh",
"I"
] |
[
45,
45,
53,
53
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3644540011882782
],
[
0.6666666865348816,
0.3333333432674408,
0.8644539713859558
],
[
0.3333333432674408,
0.6666666865348816,
0.010545999743044376
],
[
0.6666666865348816,
0.3333333432674408,
0.5105460286140442
]
] |
{
"a": 4.092504024505615,
"b": 4.092504024505615,
"c": 7.446998119354248,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
RhI
|
hard_negative
| false
| null | 0
| 0.561269
| 0.183431
| true
|
[
"halide",
"metallic"
] | null |
mp-975657
|
[
"H",
"Pr"
] |
[
59,
59,
1,
1
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3847840130329132
],
[
0.6666666865348816,
0.3333333432674408,
0.8847839832305908
],
[
0.3333333432674408,
0.6666666865348816,
0.990215003490448
],
[
0.6666666865348816,
0.3333333432674408,
0.490215003490448
]
] |
{
"a": 3.91169810295105,
"b": 3.91169810295105,
"c": 6.110791206359863,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
PrH
|
hard_negative
| false
| null | 0
| 0.08206
| -0.455776
| true
|
[
"metallic"
] | null |
mp-976280
|
[
"Li",
"Br"
] |
[
3,
3,
35,
35
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8768752217292786
],
[
0.3333333432674408,
0.6666666865348816,
0.37687525153160095
],
[
0.6666666865348816,
0.3333333432674408,
0.4981227517127991
],
[
0.3333333432674408,
0.6666666865348816,
0.9981227517127991
]
] |
{
"a": 4.139871120452881,
"b": 4.139871120452881,
"c": 6.693291664123535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
LiBr
|
electrolyte_relevant
| true
| 2
| 4.9348
| 0
| -1.835895
| false
|
[
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-978495
|
[
"B",
"Si"
] |
[
14,
14,
5,
5
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3569050133228302
],
[
0.6666666865348816,
0.3333333432674408,
0.8569049835205078
],
[
0.3333333432674408,
0.6666666865348816,
0.018093999475240707
],
[
0.6666666865348816,
0.3333333432674408,
0.518094003200531
]
] |
{
"a": 3.175173759460449,
"b": 3.175173759460449,
"c": 5.860929012298584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
SiB
|
hard_negative
| false
| null | 0
| 0.411811
| 0.382378
| true
|
[
"metallic"
] | null |
mp-978886
|
[
"B",
"Sn"
] |
[
50,
50,
5,
5
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3657039999961853
],
[
0.6666666865348816,
0.3333333432674408,
0.8657039999961853
],
[
0.3333333432674408,
0.6666666865348816,
0.009296000003814697
],
[
0.6666666865348816,
0.3333333432674408,
0.5092960000038147
]
] |
{
"a": 3.695659875869751,
"b": 3.695659875869751,
"c": 6.364891052246094,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
SnB
|
hard_negative
| false
| null | 0
| 0.771171
| 0.771171
| true
|
[
"metallic"
] | null |
mp-978928
|
[
"Cl",
"Sn"
] |
[
50,
50,
17,
17
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.32050999999046326
],
[
0.6666666865348816,
0.3333333432674408,
0.8205100297927856
],
[
0.3333333432674408,
0.6666666865348816,
0.05449099838733673
],
[
0.6666666865348816,
0.3333333432674408,
0.5544909834861755
]
] |
{
"a": 3.4975457191467285,
"b": 3.4975457191467285,
"c": 10.062209129333496,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
SnCl
|
hard_negative
| false
| null | 0
| 0.240852
| -0.550428
| true
|
[
"halide",
"metallic"
] | null |
mp-978989
|
[
"B",
"Tc"
] |
[
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
[
0.5456275343894958,
0.45437246561050415,
0.04837778955698013
],
[
0.45437246561050415,
0.5456275343894958,
0.5483778119087219
],
[
0.5456275343894958,
0.0912550613284111,
0.04837778955698013
],
[
0.9087449312210083,
0.45437246561050415,
0.04837778955698013
],
[
0.0912550613284111,
0.5456275343894958,
0.5483778119087219
],
[
0.45437246561050415,
0.9087449312210083,
0.5483778119087219
],
[
0.12368068844079971,
0.8763192892074585,
0.25487011671066284
],
[
0.8763192892074585,
0.12368068844079971,
0.7548701167106628
],
[
0.12368068844079971,
0.24736137688159943,
0.25487011671066284
],
[
0.7526386380195618,
0.8763192892074585,
0.25487011671066284
],
[
0.24736137688159943,
0.12368068844079971,
0.7548701167106628
],
[
0.8763192892074585,
0.7526386380195618,
0.7548701167106628
],
[
0.3333333432674408,
0.6666666865348816,
0.08192285150289536
],
[
0.6666666865348816,
0.3333333432674408,
0.5819228291511536
],
[
0.8107290863990784,
0.6214581727981567,
0.3401128053665161
],
[
0.18927091360092163,
0.8107290863990784,
0.8401128053665161
],
[
0.8107290863990784,
0.18927091360092163,
0.3401128053665161
],
[
0.37854182720184326,
0.18927091360092163,
0.3401128053665161
],
[
0.6214581727981567,
0.8107290863990784,
0.8401128053665161
],
[
0.18927091360092163,
0.37854182720184326,
0.8401128053665161
]
] |
{
"a": 7.46654748916626,
"b": 7.46654748916626,
"c": 4.829927921295166,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Tc7B3
|
hard_negative
| false
| null | 0
| 0
| -0.348758
| true
|
[
"metallic"
] | null |
mp-980194
|
[
"Ti",
"I"
] |
[
22,
22,
53,
53
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3382290005683899
],
[
0.6666666865348816,
0.3333333432674408,
0.8382290005683899
],
[
0.3333333432674408,
0.6666666865348816,
0.03677000105381012
],
[
0.6666666865348816,
0.3333333432674408,
0.5367699861526489
]
] |
{
"a": 3.562880277633667,
"b": 3.562880277633667,
"c": 9.275917053222656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
TiI
|
hard_negative
| false
| null | 0
| 0.645884
| -0.080128
| true
|
[
"halide",
"metallic"
] | null |
mp-984598
|
[
"S",
"Au"
] |
[
79,
79,
16,
16
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.010313999839127064
],
[
0.6666666865348816,
0.3333333432674408,
0.5103139877319336
],
[
0.3333333432674408,
0.6666666865348816,
0.3646849989891052
],
[
0.6666666865348816,
0.3333333432674408,
0.8646849989891052
]
] |
{
"a": 3.9331161975860596,
"b": 3.9331161975860596,
"c": 6.818174839019775,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
AuS
|
hard_negative
| false
| null | 0
| 0.145345
| 0.056589
| true
|
[
"sulfide",
"metallic"
] | null |
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