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-898
|
[
"Al",
"Ho"
] |
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13,
13,
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13,
13,
13,
13,
13,
13,
13,
13,
13
] | 60
| 2
|
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] |
{
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"c": 35.663963317871094,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
HoAl3
|
hard_negative
| false
| null | 0
| 0.008099
| -0.463138
| true
|
[
"metallic"
] | null |
mp-9568
|
[
"Li",
"Ga"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
31,
31,
31,
31,
31,
31
] | 15
| 2
|
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[
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] |
{
"a": 4.311592102050781,
"b": 4.311592102050781,
"c": 13.696202278137207,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Li3Ga2
|
hard_negative
| true
| 9
| 0
| 0
| -0.368983
| true
|
[
"li",
"metallic"
] | null |
mp-973850
|
[
"Ga",
"Ho"
] |
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31,
31,
31,
31,
31,
31,
31,
31,
31,
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31,
31
] | 60
| 2
|
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] |
{
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"alpha": 90,
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}
| 166
|
HoGa3
|
hard_negative
| false
| null | 0
| 0.015495
| -0.543935
| true
|
[
"metallic"
] | null |
mp-978288
|
[
"Mg",
"Ni"
] |
[
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12,
12,
12,
12,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 18
| 2
|
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] |
{
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"c": 12.020868301391602,
"alpha": 90,
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"gamma": 120
}
| 166
|
MgNi
|
hard_negative
| false
| null | 0
| 0.0583
| -0.123459
| true
|
[
"metallic"
] | null |
mp-978496
|
[
"B",
"Si"
] |
[
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0.563720166683197,
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0.4504363238811493
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[
0.872559666633606,
0.436279833316803,
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] |
{
"a": 6.2189202308654785,
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"c": 12.467058181762695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
SiB4
|
hard_negative
| false
| null | 0
| 0.281622
| 0.246302
| true
|
[
"metallic"
] | null |
mp-9889
|
[
"S",
"Ga"
] |
[
31,
31,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0,
0.9491758346557617
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0.3333333432674408,
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[
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] |
{
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"c": 23.96791648864746,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
GaS
|
general_inorganic
| false
| null | 1.8665
| 0.004908
| -0.759311
| false
|
[
"sulfide"
] | null |
mp-9897
|
[
"As",
"Te"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
33,
33,
33,
33,
33,
33
] | 15
| 2
|
[
[
0,
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0
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[
0,
0,
0.3948603868484497
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[
0,
0,
0.6051396131515503
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] |
{
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"gamma": 120
}
| 166
|
Te3As2
|
general_inorganic
| false
| null | 0.3901
| 0.009404
| 0.007895
| false
| null | null |
mp-990084
|
[
"Na",
"Cl"
] |
[
11,
11,
11,
11,
11,
11,
17,
17,
17
] | 9
| 2
|
[
[
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[
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0.24892599880695343
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[
0.3333333432674408,
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] |
{
"a": 3.934774398803711,
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"c": 20.187232971191406,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Na2Cl
|
hard_negative
| false
| null | 0
| 0.104141
| -1.254793
| true
|
[
"halide",
"metallic"
] | null |
mp-998912
|
[
"S",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
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0
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0.6666666865348816,
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0.6666666865348816,
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] |
{
"a": 4.002668380737305,
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"c": 21.91054916381836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
TlS
|
hard_negative
| false
| null | 0
| 0.061879
| -0.440336
| true
|
[
"sulfide",
"metallic"
] | null |
mp-999259
|
[
"C",
"Ru"
] |
[
44,
44,
44,
44,
44,
44,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
[
0,
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0.2289469987154007
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0.6666666865348816,
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[
0,
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] |
{
"a": 2.7855117321014404,
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"c": 18.85603904724121,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
RuC
|
hard_negative
| false
| null | 0
| 0.366133
| 0.366133
| true
|
[
"metallic"
] | null |
mp-1006815
|
[
"H",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
|
[
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0,
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[
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] |
{
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}
| 167
|
CsH3
|
hard_negative
| false
| null | 0
| 0.905998
| 0.782199
| true
|
[
"metallic"
] | null |
mp-1047
|
[
"N",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 30
| 2
|
[
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[
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{
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}
| 167
|
Ca3N2
|
general_inorganic
| false
| null | 0.7787
| 0.016698
| -0.943023
| false
| null | null |
mp-1074039
|
[
"Mg",
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[
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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] | 84
| 2
|
[
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| 167
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Mg9Si5
|
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mp-1078300
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ScF3
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mp-1078568
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| 167
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Pd3N
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mp-1079029
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| 167
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Al2S3
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| 167
|
CeSe2
|
general_inorganic
| false
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mp-1096882
|
[
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| 167
|
Cr3N2
|
hard_negative
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| 0.284381
| -0.314968
| true
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[
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mp-1143
|
[
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| 167
|
Al2O3
|
general_inorganic
| false
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[
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mp-1179845
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PtO6
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mp-1183524
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| 167
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Bi2O3
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mp-1183728
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| 167
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Co2S3
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mp-1186221
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| 167
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Np2O3
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mp-1187591
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| 167
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Ti3N2
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{
"a": 12.180045127868652,
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"c": 12.23709487915039,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 167
|
Zn6Sb5
|
hard_negative
| false
| null | 0
| 0.029771
| -0.026091
| true
|
[
"metallic"
] | null |
mp-1200207
|
[
"Ga",
"Cs"
] |
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31,
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31
] | 114
| 2
|
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[
0.7462551593780518,
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]
] |
{
"a": 9.993311882019043,
"b": 9.993311882019043,
"c": 50.99421691894531,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 167
|
Cs8Ga11
|
hard_negative
| false
| null | 0
| 0
| -0.212846
| true
|
[
"metallic"
] | null |
mp-1243
|
[
"O",
"Ga"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.18891891837120056
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[
0.3333333432674408,
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[
0,
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0.14441442489624023
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[
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[
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0.35558557510375977
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[
0,
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[
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0.3634994924068451,
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[
0.9698338508605957,
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[
0,
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0.25
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[
0.6968328356742859,
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0.25
],
[
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0.25
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[
0.9698338508605957,
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[
0,
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[
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[
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0.75
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[
0.3333333432674408,
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[
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],
[
0.6365005373954773,
0.6666666865348816,
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]
] |
{
"a": 4.997398376464844,
"b": 4.997398376464844,
"c": 13.45064926147461,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 167
|
Ga2O3
|
general_inorganic
| false
| null | 2.4025
| 0.011432
| -2.257565
| false
|
[
"oxide"
] | null |
mp-1253219
|
[
"O",
"Al"
] |
[
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0
],
[
0,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
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[
0.3333333432674408,
0.17967766523361206,
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[
0.8463443517684937,
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],
[
0.8203223347663879,
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],
[
0,
0.48698899149894714,
0.75
],
[
0.5130109786987305,
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0.75
],
[
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],
[
0,
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],
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[
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[
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[
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[
0.8203223347663879,
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] |
{
"a": 5.112336158752441,
"b": 5.112336158752441,
"c": 13.49041748046875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 167
|
AlO3
|
hard_negative
| false
| null | 0
| 0.55386
| -1.587735
| true
|
[
"oxide",
"metallic"
] | null |
mp-13679
|
[
"F",
"Pd"
] |
[
46,
46,
46,
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
5.551115123125783e-17,
0
],
[
1,
0,
0.5
],
[
0.6666666865348816,
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[
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{
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| 167
|
Tm2S3
|
general_inorganic
| false
| null | 2.5249
| 0.013244
| -2.367813
| false
|
[
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mp-16480
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[
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{
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| 167
|
Al3Au8
|
hard_negative
| false
| null | 0
| 0.001997
| -0.281785
| true
|
[
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mp-16860
|
[
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| 167
|
Mg13Ir3
|
hard_negative
| false
| null | 0
| 0.0154
| -0.231604
| true
|
[
"metallic"
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mp-18937
|
[
"O",
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| 167
|
V2O3
|
hard_negative
| false
| null | 0
| 0.008657
| -2.525891
| true
|
[
"oxide",
"metallic"
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mp-19399
|
[
"O",
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{
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| 167
|
Cr2O3
|
hard_negative
| false
| null | 0
| 0
| -2.366588
| true
|
[
"oxide",
"metallic"
] | null |
mp-19770
|
[
"O",
"Fe"
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[
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{
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| 167
|
Fe2O3
|
hard_negative
| false
| null | 0
| 0
| -1.707091
| true
|
[
"oxide",
"metallic"
] | null |
mp-2024705
|
[
"O",
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[
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] | 24
| 2
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{
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| 167
|
ReO3
|
hard_negative
| false
| null | 0
| 0.008329
| -1.667797
| true
|
[
"oxide",
"metallic"
] | null |
mp-2068
|
[
"F",
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] | 24
| 2
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{
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| 167
|
RhF3
|
general_inorganic
| false
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| -1.774629
| false
|
[
"halide"
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mp-22323
|
[
"O",
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| 167
|
In2O3
|
general_inorganic
| false
| null | 0.9586
| 0.020705
| -1.973363
| false
|
[
"oxide"
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mp-22375
|
[
"S",
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[
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| 167
|
In2S3
|
general_inorganic
| false
| null | 0.2802
| 0.021857
| -0.721695
| false
|
[
"sulfide"
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mp-22398
|
[
"F",
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[
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{
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| 167
|
FeF3
|
general_inorganic
| false
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| 0
| -2.648772
| false
|
[
"halide"
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mp-23933
|
[
"H",
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{
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| 167
|
AlH3
|
general_inorganic
| false
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| 0
| -0.073632
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mp-2437
|
[
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| 2
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{
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| 167
|
IrF3
|
general_inorganic
| false
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| 0
| -1.485669
| false
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[
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mp-2552
|
[
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| 167
|
TeO3
|
general_inorganic
| false
| null | 1.1503
| 0.020122
| -1.32156
| false
|
[
"oxide"
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mp-28044
|
[
"Cl",
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{
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| 167
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TmCl3
|
general_inorganic
| false
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[
"halide"
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mp-28112
|
[
"Cl",
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{
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| 167
|
In5Cl9
|
general_inorganic
| false
| null | 2.9777
| 0
| -1.120648
| false
|
[
"halide"
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mp-2826
|
[
"S",
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{
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| 167
|
Lu2S3
|
general_inorganic
| false
| null | 2.5664
| 0
| -2.354043
| false
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[
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mp-29013
|
[
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{
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}
| 167
|
Ca14Si19
|
hard_negative
| false
| null | 0
| 0.006231
| -0.515687
| true
|
[
"metallic"
] | null |
mp-458
|
[
"O",
"Ti"
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[
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22,
22,
22,
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22,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 30
| 2
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{
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"alpha": 90,
"beta": 90,
"gamma": 120
}
| 167
|
Ti2O3
|
hard_negative
| false
| null | 0
| 0
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mp-468
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AlF3
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mp-541384
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mp-541787
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| 167
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mp-541846
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Rh2O3
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mp-542781
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| 167
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mp-556027
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| 167
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mp-557076
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| 167
|
SiO2
|
general_inorganic
| false
| null | 4.0901
| 0.290767
| -2.982064
| false
|
[
"oxide",
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mp-557539
|
[
"F",
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{
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| 167
|
MoF3
|
general_inorganic
| false
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| 0
| -2.547665
| false
|
[
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mp-559473
|
[
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| 167
|
CoF3
|
hard_negative
| false
| null | 0
| 0.05231
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| true
|
[
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mp-559931
|
[
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{
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| 167
|
VF3
|
general_inorganic
| false
| null | 1.6025
| 0
| -3.238528
| false
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[
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mp-560338
|
[
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mp-561428
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NiF3
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| 167
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K8In11
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mp-588
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| 167
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| 167
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| 167
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Nb11S12
|
hard_negative
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| true
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[
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mp-685077
|
[
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| 167
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Fe2Te3
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InF3
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{
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| 167
|
MnF4
|
general_inorganic
| false
| null | 0.1024
| 0.0673
| -2.329234
| false
|
[
"halide"
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mp-714896
|
[
"O",
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[
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[
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{
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}
| 167
|
Cr3O
|
hard_negative
| false
| null | 0
| 1.068192
| 0.082114
| true
|
[
"oxide",
"metallic"
] | null |
mp-754759
|
[
"O",
"Y"
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[
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] | 30
| 2
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[
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{
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}
| 167
|
Y2O3
|
general_inorganic
| false
| null | 4.4468
| 0.049441
| -3.904431
| false
|
[
"oxide"
] | null |
mp-755313
|
[
"O",
"Sc"
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[
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] | 30
| 2
|
[
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{
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| 167
|
Sc2O3
|
general_inorganic
| false
| null | 4.1276
| 0.036393
| -3.93234
| false
|
[
"oxide"
] | null |
mp-7570
|
[
"F",
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[
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9,
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] | 24
| 2
|
[
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{
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| 167
|
RuF3
|
hard_negative
| false
| null | 0
| 0
| -1.817649
| true
|
[
"halide",
"metallic"
] | null |
mp-7586
|
[
"C",
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[
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] | 24
| 2
|
[
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{
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}
| 167
|
Ni3C
|
hard_negative
| false
| null | 0
| 0.084183
| 0.084183
| true
|
[
"metallic"
] | null |
mp-768247
|
[
"O",
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[
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] | 24
| 2
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{
"a": 4.894951820373535,
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"c": 12.818315505981445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 167
|
PtO3
|
hard_negative
| false
| null | 0
| 0.086827
| -0.608126
| true
|
[
"oxide",
"metallic"
] | null |
mp-770543
|
[
"O",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 2
|
[
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0.3034510016441345,
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] |
{
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"c": 14.005725860595703,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 167
|
Mn2O3
|
hard_negative
| false
| null | 0
| 0.064272
| -1.949648
| true
|
[
"oxide",
"metallic"
] | null |
mp-861945
|
[
"F",
"Ag"
] |
[
47,
47,
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47,
47,
47,
47,
47,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 30
| 2
|
[
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[
0.6913558840751648,
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{
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"c": 15.96998405456543,
"alpha": 90,
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}
| 167
|
Ag2F3
|
hard_negative
| false
| null | 0
| 0.035601
| -1.200419
| true
|
[
"halide",
"metallic"
] | null |
mp-861979
|
[
"S",
"Ir"
] |
[
77,
77,
77,
77,
77,
77,
77,
77,
77,
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16,
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16,
16,
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16,
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16,
16,
16
] | 30
| 2
|
[
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{
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}
| 167
|
Ir2S3
|
general_inorganic
| false
| null | 1.1377
| 0.000835
| -0.487247
| false
|
[
"sulfide"
] | null |
mp-862796
|
[
"S",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30
| 2
|
[
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] |
{
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"c": 18.52920150756836,
"alpha": 90,
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}
| 167
|
Pu2S3
|
hard_negative
| false
| null | 0
| 0.047985
| -1.790229
| true
|
[
"sulfide",
"metallic"
] | null |
mp-862869
|
[
"S",
"Pa"
] |
[
91,
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] | 30
| 2
|
[
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{
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}
| 167
|
Pa2S3
|
hard_negative
| false
| null | 0
| 0
| -1.665344
| true
|
[
"sulfide",
"metallic"
] | null |
mp-862982
|
[
"Br",
"Ag"
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[
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| 2
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{
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| 167
|
Ag2Br3
|
hard_negative
| false
| null | 0
| 0
| -0.589244
| true
|
[
"halide",
"metallic"
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mp-863259
|
[
"S",
"Pm"
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[
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{
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| 167
|
Pm2S3
|
general_inorganic
| false
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| 0
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| false
|
[
"sulfide"
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mp-864635
|
[
"Cl",
"Ag"
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| 167
|
Ag2Cl3
|
hard_negative
| false
| null | 0
| 0
| -0.499391
| true
|
[
"halide",
"metallic"
] | null |
mp-864675
|
[
"N",
"Yb"
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[
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{
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| 167
|
Yb3N2
|
general_inorganic
| false
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| 0
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| false
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mp-865439
|
[
"O",
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[
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| 167
|
Th3O2
|
hard_negative
| false
| null | 0
| 0.319492
| -2.301182
| true
|
[
"oxide",
"metallic"
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mp-866066
|
[
"B",
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| 167
|
B2S3
|
general_inorganic
| false
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| 0.104786
| -0.63001
| false
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[
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mp-866083
|
[
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[
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0.3333333432674408,
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[
0,
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[
0.3333333432674408,
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[
0,
0,
0.8385208249092102
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[
0.6666666865348816,
0.3333333432674408,
0.994812548160553
]
] |
{
"a": 5.650248050689697,
"b": 5.650248050689697,
"c": 15.707901000976562,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 167
|
Zr3N2
|
hard_negative
| false
| null | 0
| 0.02127
| -1.615371
| true
|
[
"metallic"
] | null |
mp-867185
|
[
"O",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 2
|
[
[
0.6680650115013123,
0.6680650115013123,
0.25
],
[
0,
0.33193498849868774,
0.25
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0.33193498849868774,
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0.33473166823387146,
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0.6666666865348816,
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0.9986016750335693,
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0.33473166823387146,
0.0013983333483338356,
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0.6666666865348816,
0.6652683615684509,
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0.9986016750335693,
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0.0013983333483338356,
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0.3333333432674408,
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0.6652683615684509,
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[
0.6652683615684509,
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0.75
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[
0,
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[
0.3333333432674408,
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[
0,
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0.16232499480247498
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[
0,
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[
0,
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0.337675005197525
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[
0.6666666865348816,
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[
0,
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0.8376749753952026
],
[
0.6666666865348816,
0.3333333432674408,
0.9956583380699158
],
[
0.6666666865348816,
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0.6710083484649658
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[
0.3333333432674408,
0.6666666865348816,
0.8289916515350342
]
] |
{
"a": 6.177127838134766,
"b": 6.177127838134766,
"c": 16.91606330871582,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 167
|
Pu3O2
|
hard_negative
| false
| null | 0
| 0.344286
| -1.859083
| true
|
[
"oxide",
"metallic"
] | null |
mp-952567
|
[
"S",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.17915932834148407
],
[
0.3333333432674408,
0.6666666865348816,
0.32084065675735474
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[
0,
0,
0.15417400002479553
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[
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0.6666666865348816,
0.012492666952311993
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[
0.3333333432674408,
0.6666666865348816,
0.5124926567077637
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[
0,
0,
0.6541739702224731
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[
0.6666666865348816,
0.3333333432674408,
0.48750734329223633
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[
0,
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0.34582599997520447
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[
0,
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0.8458260297775269
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0.6666666865348816,
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0.9875073432922363
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0.3333333432674408,
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0.8208406567573547
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[
0.6666666865348816,
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[
0.6666666865348816,
0.6507443189620972,
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[
0.34925568103790283,
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[
0.9840776920318604,
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[
0,
0.6825889945030212,
0.25
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[
0.6825889945030212,
0,
0.25
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[
0.31741100549697876,
0.31741100549697876,
0.25
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[
0.3333333432674408,
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[
0.015922334045171738,
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[
0.6507443189620972,
0.6666666865348816,
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[
0.6666666865348816,
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[
0.34925568103790283,
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[
0.9840776920318604,
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[
0,
0.31741100549697876,
0.75
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[
0.6825889945030212,
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0.75
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[
0.31741100549697876,
0,
0.75
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[
0.3333333432674408,
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[
0.015922334045171738,
0.6666666865348816,
0.9166666865348816
],
[
0.6507443189620972,
0.9840776920318604,
0.9166666865348816
]
] |
{
"a": 5.735299587249756,
"b": 5.735299587249756,
"c": 14.826057434082031,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 167
|
Fe2S3
|
hard_negative
| false
| null | 0
| 0.119921
| -0.691541
| true
|
[
"sulfide",
"metallic"
] | null |
mp-974355
|
[
"S",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.17804448306560516
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[
0.3333333432674408,
0.6666666865348816,
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[
0.3333333432674408,
0.6666666865348816,
0.011377817019820213
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[
0,
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0.15528884530067444
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[
0.3333333432674408,
0.6666666865348816,
0.5113778114318848
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[
0,
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0.6552888751029968
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[
0,
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0.34471115469932556
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0.6666666865348816,
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[
0,
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0.8447111248970032
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0.6666666865348816,
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[
0.3333333432674408,
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],
[
0,
0.31107571721076965,
0.25
],
[
0.31107571721076965,
0,
0.25
],
[
0.688924252986908,
0.688924252986908,
0.25
],
[
0.9777423739433289,
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0.35559093952178955,
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[
0.6666666865348816,
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[
0.6444090604782104,
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[
0.022257613018155098,
0.6666666865348816,
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[
0.3333333432674408,
0.35559093952178955,
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[
0.3333333432674408,
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[
0.6444090604782104,
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0.9166666865348816
],
[
0.022257613018155098,
0.35559093952178955,
0.9166666865348816
],
[
0.31107571721076965,
0.31107571721076965,
0.75
],
[
0.688924252986908,
0,
0.75
],
[
0,
0.688924252986908,
0.75
]
] |
{
"a": 6.13806676864624,
"b": 6.13806676864624,
"c": 16.584070205688477,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 167
|
Mn2S3
|
hard_negative
| false
| null | 0
| 0.032707
| -0.903139
| true
|
[
"sulfide",
"metallic"
] | null |
mp-974381
|
[
"S",
"Rh"
] |
[
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30
| 2
|
[
[
0.3333333432674408,
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0.016773337498307228
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[
0,
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0.14989332854747772
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[
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0.4832266569137573
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[
0.3333333432674408,
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[
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[
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[
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[
0.3668418824672699,
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[
0.6666666865348816,
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[
1,
0.2998247742652893,
0.25
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[
0.2998247742652893,
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0.25
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[
0.7001752257347107,
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[
0.6331580877304077,
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[
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[
0.3333333432674408,
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[
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[
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[
0.3668418824672699,
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[
0.2998247742652893,
0.2998247742652893,
0.75
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[
0.7001752257347107,
1,
0.75
],
[
0,
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0.75
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[
0.3333333432674408,
0.9664914608001709,
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[
0.6331580877304077,
0.6666666865348816,
0.9166666865348816
],
[
0.03350856155157089,
0.3668418824672699,
0.9166666865348816
]
] |
{
"a": 5.98491096496582,
"b": 5.98491096496582,
"c": 15.785422325134277,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 167
|
Rh2S3
|
general_inorganic
| false
| null | 0.4203
| 0
| -0.611623
| false
|
[
"sulfide"
] | null |
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