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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-31100
|
[
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| 166
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CeIr3
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hard_negative
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[
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mp-32584
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[
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{
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| 166
|
Ti19N25
|
hard_negative
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| 0.368609
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[
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mp-34202
|
[
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{
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| 166
|
Bi2Te3
|
general_inorganic
| false
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| false
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mp-356
|
[
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| 166
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Nd2Co17
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mp-369
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| 166
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TbAl3
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mp-411
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| 166
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ErCo3
|
hard_negative
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mp-467
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| 166
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Th3N4
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mp-504594
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| 166
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ZrBr
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mp-510322
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{
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}
| 166
|
Th2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.251835
| true
|
[
"metallic"
] | null |
mp-540884
|
[
"Cl",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
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{
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}
| 166
|
YCl
|
hard_negative
| false
| null | 0
| 0.03711
| -1.706725
| true
|
[
"halide",
"metallic"
] | null |
mp-541180
|
[
"Te",
"Pt"
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[
52,
52,
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52,
78,
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78
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| 2
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[
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{
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| 166
|
Te3Pt2
|
hard_negative
| false
| null | 0
| 0
| -0.436932
| true
|
[
"metallic"
] | null |
mp-541837
|
[
"Se",
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[
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 15
| 2
|
[
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{
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| 166
|
Bi2Se3
|
general_inorganic
| false
| null | 0.3769
| 0
| -0.434077
| false
| null | null |
mp-541885
|
[
"In",
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[
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49,
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49,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
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{
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| 166
|
In3Te4
|
hard_negative
| false
| null | 0
| 0.068132
| -0.38397
| true
|
[
"metallic"
] | null |
mp-542177
|
[
"Al",
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{
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| 166
|
PuAl3
|
hard_negative
| false
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| 0.012048
| -0.394967
| true
|
[
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mp-542327
|
[
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| 166
|
Ce5Co19
|
hard_negative
| false
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| -0.127443
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[
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mp-542333
|
[
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| 166
|
Cu9S5
|
hard_negative
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[
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mp-542437
|
[
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| 166
|
Gd2Zn17
|
hard_negative
| false
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| -0.267962
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[
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mp-542458
|
[
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| 166
|
Ce2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.241285
| true
|
[
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mp-542615
|
[
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Bi3Se4
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mp-555037
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TaS2
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mp-555170
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B12S
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TiS
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TiS2
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MoS2
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{
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}
| 166
|
BeF2
|
general_inorganic
| false
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| 0.002428
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|
[
"halide"
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mp-559605
|
[
"O",
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| 166
|
SiO2
|
general_inorganic
| false
| null | 4.0451
| 0.238962
| -3.03387
| false
|
[
"oxide",
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] | null |
mp-567306
|
[
"Li",
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{
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}
| 166
|
Li3Ga7
|
hard_negative
| true
| 18
| 0
| 0.024923
| -0.254432
| true
|
[
"li",
"metallic"
] | null |
mp-567456
|
[
"Ca",
"Ge"
] |
[
20,
20,
20,
32,
32,
32,
32,
32,
32
] | 9
| 2
|
[
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] |
{
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}
| 166
|
CaGe2
|
hard_negative
| false
| null | 0
| 0
| -0.55544
| true
|
[
"metallic"
] | null |
mp-567724
|
[
"Se",
"Ta"
] |
[
73,
73,
73,
34,
34,
34,
34,
34,
34
] | 9
| 2
|
[
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[
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] |
{
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}
| 166
|
TaSe2
|
hard_negative
| false
| null | 0
| 0.031743
| -0.900311
| true
|
[
"metallic"
] | null |
mp-567747
|
[
"Co",
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[
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42,
42,
42,
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42,
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] | 39
| 2
|
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| 166
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Co7Mo6
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mp-568012
|
[
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| 166
|
Tb2Zn17
|
hard_negative
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[
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mp-568233
|
[
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| 166
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CdI2
|
general_inorganic
| false
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[
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mp-568289
|
[
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| 166
|
CdI2
|
general_inorganic
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[
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mp-568690
|
[
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| 166
|
CdBr2
|
general_inorganic
| false
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[
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mp-568692
|
[
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Er2Co7
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mp-569594
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| 166
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Fe7Mo6
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| 166
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ErFe3
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ZnBr2
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| 166
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Ce16Ru9
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hard_negative
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mp-570400
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[
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| 166
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Ba7Al10
|
hard_negative
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mp-570872
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[
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| 166
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CeCo3
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hard_negative
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[
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mp-571149
|
[
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Tb2Fe17
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| 166
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PrCo3
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{
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| 166
|
PuNi3
|
hard_negative
| false
| null | 0
| 0
| -0.125321
| true
|
[
"metallic"
] | null |
mp-640058
|
[
"I",
"Pb"
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[
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{
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| 166
|
PbI2
|
general_inorganic
| false
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| 0.005043
| -0.916824
| false
|
[
"halide"
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mp-640862
|
[
"Sb",
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{
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| 166
|
Sb16Te3
|
hard_negative
| false
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| 0
| -0.113499
| true
|
[
"metallic"
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mp-644311
|
[
"Cu",
"Pt"
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[
29,
29,
29,
78,
78,
78
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| 2
|
[
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{
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| 166
|
CuPt
|
hard_negative
| false
| null | 0
| 0
| -0.182472
| true
|
[
"metallic"
] | null |
mp-654
|
[
"Fe",
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| 166
|
Ce2Fe17
|
hard_negative
| false
| null | 0
| 0.041154
| 0.015782
| true
|
[
"metallic"
] | null |
mp-669332
|
[
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mp-669713
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| 166
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Rb3P11
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mp-684956
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| 166
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Tl2O3
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| 166
|
Fe3S4
|
hard_negative
| false
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[
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mp-714885
|
[
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[
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| 166
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VO
|
general_inorganic
| false
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mp-715558
|
[
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| 166
|
Fe3O4
|
hard_negative
| false
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[
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mp-7229
|
[
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| 166
|
B5Mo2
|
hard_negative
| false
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[
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mp-723203
|
[
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| 166
|
NF
|
hard_negative
| false
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| 0.633907
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| true
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[
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mp-7285
|
[
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| 166
|
HfNi3
|
hard_negative
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[
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mp-730208
|
[
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[
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| 166
|
Rb2Pd
|
general_inorganic
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mp-752536
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0.7339646816253662
],
[
0.9721553325653076,
0.4860776662826538,
0.7339646816253662
],
[
0,
0,
0.7305619716644287
]
] |
{
"a": 5.995984077453613,
"b": 5.995984077453613,
"c": 15.386116981506348,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Mn5O8
|
hard_negative
| false
| null | 0
| 0.083594
| -1.886158
| true
|
[
"oxide",
"metallic"
] | null |
mp-753746
|
[
"O",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
8,
8,
8
] | 9
| 2
|
[
[
0,
0,
0.26180100440979004
],
[
0.6666666865348816,
0.3333333432674408,
0.07153233140707016
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[
0.6666666865348816,
0.3333333432674408,
0.5951343178749084
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[
0.3333333432674408,
0.6666666865348816,
0.40486565232276917
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[
0.3333333432674408,
0.6666666865348816,
0.9284676909446716
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[
0,
0,
0.73819899559021
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[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 4.324975490570068,
"b": 4.324975490570068,
"c": 17.81696319580078,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Rb2O
|
general_inorganic
| false
| null | 0.4534
| 0
| -1.133168
| false
|
[
"oxide"
] | null |
mp-7541
|
[
"P",
"Sn"
] |
[
50,
50,
50,
50,
50,
50,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.07927528023719788
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[
0.6666666865348816,
0.3333333432674408,
0.5873913764953613
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0.3333333432674408,
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0.41260862350463867
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[
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0.9207246899604797
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[
0,
0,
0.7459419369697571
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[
0,
0,
0.2540580630302429
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[
0.4866901934146881,
0.9733803868293762,
0.7142015695571899
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[
0.4866901934146881,
0.5133098363876343,
0.7142015695571899
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[
0.8466431498527527,
0.15335685014724731,
0.9524650573730469
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0.8466431498527527,
0.6932862997055054,
0.9524650573730469
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[
0.30671370029449463,
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0.026619620621204376,
0.5133098363876343,
0.7142015695571899
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[
0.15335685014724731,
0.30671370029449463,
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[
0.15335685014724731,
0.8466431498527527,
0.04753491282463074
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[
0.5133098363876343,
0.4866901934146881,
0.28579843044281006
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0.5133098363876343,
0.026619620621204376,
0.28579843044281006
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[
0.9733803868293762,
0.4866901934146881,
0.28579843044281006
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[
0.6932862997055054,
0.8466431498527527,
0.04753491282463074
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[
0.8200235366821289,
0.6400470733642578,
0.38086825609207153
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[
0.8200235366821289,
0.1799764782190323,
0.38086825609207153
],
[
0.1799764782190323,
0.8200235366821289,
0.6191317439079285
],
[
0.1799764782190323,
0.3599529564380646,
0.6191317439079285
],
[
0.6400470733642578,
0.8200235366821289,
0.6191317439079285
],
[
0.3599529564380646,
0.1799764782190323,
0.38086825609207153
]
] |
{
"a": 7.378514289855957,
"b": 7.378514289855957,
"c": 10.833488464355469,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
SnP3
|
hard_negative
| false
| null | 0
| 0
| -0.006844
| true
|
[
"metallic"
] | null |
mp-7542
|
[
"P",
"Ge"
] |
[
32,
32,
32,
32,
32,
32,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4031992256641388
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[
0.3333333432674408,
0.6666666865348816,
0.930134117603302
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[
0,
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0.7365325689315796
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[
0,
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0.2634674310684204
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0.6666666865348816,
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[
0.15964163839817047,
0.31928327679634094,
0.05104677379131317
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[
0.15964163839817047,
0.8403583765029907,
0.05104677379131317
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[
0.5070250034332275,
0.4929749667644501,
0.28228655457496643
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0.5070250034332275,
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0.9859499335289001,
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0.28228655457496643
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[
0.6807167530059814,
0.8403583765029907,
0.05104677379131317
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[
0.8263083100318909,
0.6526166200637817,
0.3843801021575928
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[
0.8263083100318909,
0.17369168996810913,
0.3843801021575928
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[
0.17369168996810913,
0.8263083100318909,
0.6156198978424072
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[
0.17369168996810913,
0.34738337993621826,
0.6156198978424072
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[
0.6526166200637817,
0.8263083100318909,
0.6156198978424072
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[
0.34738337993621826,
0.17369168996810913,
0.3843801021575928
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[
0.4929749667644501,
0.9859499335289001,
0.7177134156227112
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[
0.4929749667644501,
0.5070250034332275,
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[
0.8403583765029907,
0.15964163839817047,
0.9489532113075256
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[
0.8403583765029907,
0.6807167530059814,
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[
0.31928327679634094,
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0.9489532113075256
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[
0.014050059951841831,
0.5070250034332275,
0.7177134156227112
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] |
{
"a": 7.023725509643555,
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"c": 10.287333488464355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
GeP3
|
hard_negative
| false
| null | 0
| 0.047298
| 0.042443
| true
|
[
"metallic"
] | null |
mp-754353
|
[
"N",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 21
| 2
|
[
[
0,
0,
0.221952885389328
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[
0.6666666865348816,
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[
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0
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[
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[
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[
0,
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0.6217812299728394
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[
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[
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[
0,
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0.37821874022483826
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[
0,
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0.8679400086402893
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[
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0.7987266778945923
],
[
0.6666666865348816,
0.3333333432674408,
0.711552083492279
]
] |
{
"a": 3.435443878173828,
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"c": 25.352081298828125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Zr3N4
|
general_inorganic
| false
| null | 0.9844
| 0.051993
| -1.80039
| false
| null | null |
mp-754434
|
[
"N",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 21
| 2
|
[
[
0,
0,
0.22199100255966187
],
[
0.6666666865348816,
0.3333333432674408,
0.11134233325719833
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[
0,
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0
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[
0.6666666865348816,
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0.5553243160247803
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[
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[
0.3333333432674408,
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[
0,
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0.7780089974403381
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[
0,
0,
0.13226300477981567
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[
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0.04478166624903679
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[
0,
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0.6218850016593933
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[
0.3333333432674408,
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0.5344036817550659
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[
0.6666666865348816,
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0.46559634804725647
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[
0,
0,
0.3781149983406067
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[
0.6666666865348816,
0.3333333432674408,
0.9552183151245117
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[
0,
0,
0.8677369952201843
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[
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0.7989296913146973
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[
0.6666666865348816,
0.3333333432674408,
0.7114483118057251
]
] |
{
"a": 3.4091897010803223,
"b": 3.4091897010803223,
"c": 25.234777450561523,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Hf3N4
|
general_inorganic
| false
| null | 1.0917
| 0.073505
| -1.900441
| false
| null | null |
mp-754720
|
[
"O",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
1,
1,
0.5
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[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
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[
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0.6666666865348816,
0.030219666659832
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[
0.6666666865348816,
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0.13603933155536652
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[
0,
0,
0.19729399681091309
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[
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0.6666666865348816,
0.3031136691570282
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[
0,
0,
0.363552987575531
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[
0.3333333432674408,
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[
0.6666666865348816,
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[
0,
0,
0.636447012424469
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[
0.6666666865348816,
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[
0,
0,
0.8027060031890869
],
[
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0.8639606833457947
],
[
0.6666666865348816,
0.3333333432674408,
0.9697803258895874
]
] |
{
"a": 2.8253962993621826,
"b": 2.8253962993621826,
"c": 31.155826568603516,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CoO2
|
hard_negative
| false
| null | 0
| 0.140328
| -0.932105
| true
|
[
"oxide",
"metallic"
] | null |
mp-755413
|
[
"O",
"Na"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
8,
8,
8,
8,
8,
8
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.27394065260887146
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[
0.6666666865348816,
0.3333333432674408,
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[
0,
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0.20157499611377716
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[
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0.6666666865348816,
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[
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0.6072739958763123
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[
0,
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0.39272600412368774
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[
0,
0,
0.798425018787384
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0.6666666865348816,
0.8682416677474976
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[
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[
0,
0,
0.09652400016784668
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[
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0.23680932819843292
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[
0.6666666865348816,
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0.4298573434352875
],
[
0.3333333432674408,
0.6666666865348816,
0.5701426863670349
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[
0.3333333432674408,
0.6666666865348816,
0.7631906867027283
],
[
0,
0,
0.9034759998321533
]
] |
{
"a": 3.8097662925720215,
"b": 3.8097662925720215,
"c": 23.62864112854004,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Na2O
|
general_inorganic
| false
| null | 1.0889
| 0.078973
| -1.346766
| false
|
[
"oxide"
] | null |
mp-755523
|
[
"S",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18
| 2
|
[
[
0,
0,
0.082903191447258
],
[
0.6666666865348816,
0.3333333432674408,
0.2504301369190216
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0.6666666865348816,
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0.749569833278656
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[
0,
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0.9170967936515808
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[
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0.21044644713401794
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[
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[
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[
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[
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[
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[
0,
0,
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[
0,
0,
0.6237184405326843
],
[
0.3333333432674408,
0.6666666865348816,
0.8771131038665771
],
[
0,
0,
0.7895535826683044
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[
0.6666666865348816,
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0.7096148729324341
],
[
0.6666666865348816,
0.3333333432674408,
0.9570517539978027
]
] |
{
"a": 3.381812572479248,
"b": 3.381812572479248,
"c": 37.90748977661133,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
TaS2
|
hard_negative
| false
| null | 0
| 0.016693
| -1.364381
| true
|
[
"sulfide",
"metallic"
] | null |
mp-755671
|
[
"O",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0
],
[
1,
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0.5
],
[
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[
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[
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0.6666666865348816,
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| 166
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Fe23O32
|
hard_negative
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mp-7851
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| 166
|
TaCo3
|
hard_negative
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[
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mp-7988
|
[
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[
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| 166
|
Cs2O
|
general_inorganic
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mp-8079
|
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| 166
|
B5W2
|
hard_negative
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[
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mp-8101
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| 166
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WN2
|
hard_negative
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[
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mp-843
|
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| 166
|
Th2Fe17
|
hard_negative
| false
| null | 0
| 0.016285
| -0.017917
| true
|
[
"metallic"
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mp-850016
|
[
"S",
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{
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| 166
|
Fe3S4
|
hard_negative
| false
| null | 0
| 0.206078
| -0.58995
| true
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[
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mp-862656
|
[
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{
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| 166
|
ErAl3
|
hard_negative
| false
| null | 0
| 0.002504
| -0.457828
| true
|
[
"metallic"
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mp-8628
|
[
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{
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| 166
|
Te4Pt3
|
hard_negative
| false
| null | 0
| 0
| -0.433025
| true
|
[
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mp-865205
|
[
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[
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0
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[
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[
0,
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] |
{
"a": 4.848855495452881,
"b": 4.848855495452881,
"c": 35.60422897338867,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Dy2Ni7
|
hard_negative
| false
| null | 0
| 0
| -0.395253
| true
|
[
"metallic"
] | null |
mp-865373
|
[
"Co",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
27,
27
] | 12
| 2
|
[
[
0,
0,
0.9093611836433411
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[
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[
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[
0,
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0.6707965731620789
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[
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[
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[
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0.6625367403030396
],
[
0.3333333432674408,
0.6666666865348816,
0.33746325969696045
]
] |
{
"a": 3.8752386569976807,
"b": 3.8752386569976807,
"c": 21.110973358154297,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
YCo
|
hard_negative
| false
| null | 0
| 0
| -0.163341
| true
|
[
"metallic"
] | null |
mp-880
|
[
"Fe",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
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,
26,
26,
26,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 57
| 2
|
[
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[
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[
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[
0.835024356842041,
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[
0.32995134592056274,
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[
0.003381999908015132,
0.5016909837722778,
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] |
{
"a": 8.59746265411377,
"b": 8.59746265411377,
"c": 12.522525787353516,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Pr2Fe17
|
hard_negative
| false
| null | 0
| 0.056461
| 0.056461
| true
|
[
"metallic"
] | null |
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