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-1190026
|
[
"Ru",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
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68,
68,
68,
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44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 40
| 2
|
[
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[
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 220
|
Er3Ru2
|
hard_negative
| false
| null | 0
| 0.734752
| 0.352061
| true
|
[
"metallic"
] | null |
mp-1197547
|
[
"Li",
"Pd"
] |
[
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 76
| 2
|
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{
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"alpha": 90,
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}
| 220
|
Li15Pd4
|
hard_negative
| true
| 60
| 0
| 0
| -0.239802
| true
|
[
"li",
"metallic"
] | null |
mp-12052
|
[
"Sb",
"Er"
] |
[
68,
68,
68,
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68,
68,
68,
68,
68,
68,
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68,
68,
68,
51,
51,
51,
51,
51,
51,
51,
51,
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51,
51,
51
] | 28
| 2
|
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] |
{
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"alpha": 90,
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}
| 220
|
Er4Sb3
|
hard_negative
| false
| null | 0
| 0.052222
| -1.08963
| true
|
[
"metallic"
] | null |
mp-1208911
|
[
"As",
"Sm"
] |
[
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] | 28
| 2
|
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{
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}
| 220
|
Sm4As3
|
hard_negative
| false
| null | 0
| 0.066349
| -1.475503
| true
|
[
"metallic"
] | null |
mp-1209614
|
[
"Sb",
"Pu"
] |
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] | 28
| 2
|
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Pu4Sb3
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mp-1209671
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Pu3Se4
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mp-1209700
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Pu4Bi3
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mp-1212641
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Gd3Sb4
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Cs2O3
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mp-1213824
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{
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}
| 220
|
Ba4As3
|
hard_negative
| false
| null | 0
| 0
| -1.046558
| true
|
[
"metallic"
] | null |
mp-1223
|
[
"Sb",
"La"
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[
57,
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57,
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51,
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51,
51,
51,
51,
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51,
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51
] | 28
| 2
|
[
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[
0.5,
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}
| 220
|
La4Sb3
|
hard_negative
| false
| null | 0
| 0.005947
| -1.330991
| true
|
[
"metallic"
] | null |
mp-1344
|
[
"Se",
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[
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34,
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34,
34,
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34,
34,
34,
34,
34
] | 28
| 2
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{
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}
| 220
|
Sm3Se4
|
hard_negative
| false
| null | 0
| 0.047744
| -2.117214
| true
|
[
"metallic"
] | null |
mp-1347
|
[
"P",
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[
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90,
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90,
90,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
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] | 28
| 2
|
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{
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| 220
|
Th3P4
|
general_inorganic
| false
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| 0
| -1.613488
| false
| null | null |
mp-1382
|
[
"S",
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[
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16,
16,
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16,
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| 220
|
Ce3S4
|
hard_negative
| false
| null | 0
| 0.008399
| -2.35314
| true
|
[
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mp-14266
|
[
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}
| 220
|
Cu15Si4
|
hard_negative
| false
| null | 0
| 0
| -0.07688
| true
|
[
"metallic"
] | null |
mp-1449
|
[
"S",
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[
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}
| 220
|
Pr3S4
|
hard_negative
| false
| null | 0
| 0.0338
| -2.308158
| true
|
[
"sulfide",
"metallic"
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mp-1484
|
[
"Sb",
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[
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| 2
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| 220
|
Pr4Sb3
|
hard_negative
| false
| null | 0
| 0.010007
| -1.243237
| true
|
[
"metallic"
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mp-15319
|
[
"C",
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| 220
|
Lu2C3
|
hard_negative
| false
| null | 0
| 0.087797
| -0.266006
| true
|
[
"metallic"
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mp-15661
|
[
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| 220
|
Sc4C3
|
general_inorganic
| false
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| 0
| -0.623887
| false
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mp-16296
|
[
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| 2
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| 220
|
Sc2C3
|
hard_negative
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| -0.393167
| true
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[
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mp-1695
|
[
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| 220
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Y2C3
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mp-1777
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| 220
|
Li15Ge4
|
hard_negative
| true
| 60
| 0
| 0
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[
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mp-1800
|
[
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| 220
|
Nd2C3
|
hard_negative
| false
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| 0.000889
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| true
|
[
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mp-1927
|
[
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| 220
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Dy4Sb3
|
hard_negative
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[
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mp-1966
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| 220
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Cu3As
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hard_negative
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mp-19891
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[
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| 220
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Pu2C3
|
hard_negative
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[
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mp-19987
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[
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| 220
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Pa3Sb4
|
hard_negative
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mp-20036
|
[
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| 220
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Gd3S4
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hard_negative
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mp-20181
|
[
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Ce2C3
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mp-20328
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{
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"c": 8.855428695678711,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 220
|
U3Se4
|
hard_negative
| false
| null | 0
| 0.037985
| -1.354178
| true
|
[
"metallic"
] | null |
mp-2038
|
[
"S",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
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16,
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16,
16,
16,
16,
16,
16,
16,
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16,
16,
16,
16,
16
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| 2
|
[
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{
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"c": 8.46985149383545,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 220
|
Sm3S4
|
hard_negative
| false
| null | 0
| 0.042556
| -2.297637
| true
|
[
"sulfide",
"metallic"
] | null |
mp-2045
|
[
"Sb",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
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65,
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65,
65,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28
| 2
|
[
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[
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[
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{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 220
|
Tb4Sb3
|
hard_negative
| false
| null | 0
| 0.035108
| -1.181717
| true
|
[
"metallic"
] | null |
mp-20520
|
[
"Te",
"U"
] |
[
92,
92,
92,
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92,
92,
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92,
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 28
| 2
|
[
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[
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{
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"c": 9.485184669494629,
"alpha": 90,
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"gamma": 90
}
| 220
|
U3Te4
|
hard_negative
| false
| null | 0
| 0.038036
| -1.070986
| true
|
[
"metallic"
] | null |
mp-20680
|
[
"Sb",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
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58,
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58,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28
| 2
|
[
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[
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] |
{
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"c": 9.553133010864258,
"alpha": 90,
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"gamma": 90
}
| 220
|
Ce4Sb3
|
hard_negative
| false
| null | 0
| 0.001158
| -1.224335
| true
|
[
"metallic"
] | null |
mp-20831
|
[
"Sb",
"Gd"
] |
[
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
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64,
64,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28
| 2
|
[
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[
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[
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 220
|
Gd4Sb3
|
hard_negative
| false
| null | 0
| 0
| -1.221688
| true
|
[
"metallic"
] | null |
mp-20995
|
[
"As",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
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63,
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63,
63,
63,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28
| 2
|
[
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[
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] |
{
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}
| 220
|
Eu4As3
|
hard_negative
| false
| null | 0
| 0
| -1.227785
| true
|
[
"metallic"
] | null |
mp-21011
|
[
"As",
"Ce"
] |
[
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58,
58,
58,
58,
58,
58,
58,
58,
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58,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28
| 2
|
[
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],
[
0.6819586753845215,
0.18195870518684387,
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{
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}
| 220
|
Ce4As3
|
hard_negative
| false
| null | 0
| 0.023445
| -1.485695
| true
|
[
"metallic"
] | null |
mp-2124
|
[
"Sb",
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[
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51,
51,
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51,
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51
] | 28
| 2
|
[
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{
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}
| 220
|
Ho4Sb3
|
hard_negative
| false
| null | 0
| 0.043887
| -1.124977
| true
|
[
"metallic"
] | null |
mp-2127
|
[
"Te",
"Pr"
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[
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52,
52,
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52,
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] | 28
| 2
|
[
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{
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| 220
|
Pr3Te4
|
hard_negative
| false
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| 0.011497
| -1.692802
| true
|
[
"metallic"
] | null |
mp-21895
|
[
"Na",
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|
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{
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}
| 220
|
Na15Pb4
|
hard_negative
| false
| null | 0
| 0
| -0.209552
| true
|
[
"metallic"
] | null |
mp-2204
|
[
"Te",
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[
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52,
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] | 28
| 2
|
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{
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}
| 220
|
Nd3Te4
|
hard_negative
| false
| null | 0
| 0.036055
| -1.676374
| true
|
[
"metallic"
] | null |
mp-2238
|
[
"C",
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] | 40
| 2
|
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| 220
|
Th4H15
|
hard_negative
| false
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| 0
| -0.563003
| true
|
[
"metallic"
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mp-2571
|
[
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| 220
|
Rb2O3
|
hard_negative
| false
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| 0.052712
| -1.023841
| true
|
[
"oxide",
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mp-2622
|
[
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| 220
|
Pa3As4
|
hard_negative
| false
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[
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mp-2625
|
[
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| 220
|
U2C3
|
hard_negative
| false
| null | 0
| 0
| -0.290365
| true
|
[
"metallic"
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mp-2656
|
[
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| 2
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| 220
|
Nd3S4
|
hard_negative
| false
| null | 0
| 0.037913
| -2.315951
| true
|
[
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mp-2852
|
[
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{
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| 220
|
C3N4
|
general_inorganic
| false
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| 0.503342
| 0.503342
| false
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mp-30794
|
[
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{
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| 220
|
Na15Sn4
|
hard_negative
| false
| null | 0
| 0
| -0.211508
| true
|
[
"metallic"
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mp-30892
|
[
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{
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| 220
|
Ba4Bi3
|
hard_negative
| false
| null | 0
| 0
| -0.911765
| true
|
[
"metallic"
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mp-30893
|
[
"Sr",
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{
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| 220
|
Sr4Bi3
|
hard_negative
| false
| null | 0
| 0.004728
| -1.047438
| true
|
[
"metallic"
] | null |
mp-367
|
[
"Sb",
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|
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{
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}
| 220
|
Sm4Sb3
|
hard_negative
| false
| null | 0
| 0.022755
| -1.226048
| true
|
[
"metallic"
] | null |
mp-382
|
[
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[
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{
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}
| 220
|
Th3As4
|
general_inorganic
| false
| null | 0.2713
| 0
| -1.557892
| false
| null | null |
mp-392
|
[
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{
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}
| 220
|
U3Sb4
|
hard_negative
| false
| null | 0
| 0.004847
| -0.62332
| true
|
[
"metallic"
] | null |
mp-491
|
[
"Se",
"La"
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[
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34,
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34,
34,
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34,
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34,
34,
34
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| 2
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[
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{
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}
| 220
|
La3Se4
|
hard_negative
| false
| null | 0
| 0.010069
| -2.309851
| true
|
[
"metallic"
] | null |
mp-530
|
[
"Sb",
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[
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51
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| 2
|
[
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{
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}
| 220
|
Nd4Sb3
|
hard_negative
| false
| null | 0
| 0.014206
| -1.246588
| true
|
[
"metallic"
] | null |
mp-552
|
[
"Sb",
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[
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{
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}
| 220
|
Th3Sb4
|
hard_negative
| false
| null | 0.0382
| 0
| -1.103433
| false
| null | null |
mp-556095
|
[
"S",
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[
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{
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}
| 220
|
Dy3S4
|
hard_negative
| false
| null | 0
| 0.073553
| -2.29503
| true
|
[
"sulfide",
"metallic"
] | null |
mp-567
|
[
"S",
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[
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] | 28
| 2
|
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{
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}
| 220
|
La3S4
|
hard_negative
| false
| null | 0
| 0.026359
| -2.459691
| true
|
[
"sulfide",
"metallic"
] | null |
mp-567082
|
[
"Ti",
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] | 28
| 2
|
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| 220
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Ti4As3
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hard_negative
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[
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mp-567370
|
[
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Ce3Se4
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mp-567395
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Li15Au4
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mp-567920
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Ti4P3
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mp-567978
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Pa3P4
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Nd3Se4
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hard_negative
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mp-568285
|
[
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Np3As4
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hard_negative
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mp-568320
|
[
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Y4Sb3
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mp-568808
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| 220
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Tb3Se4
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hard_negative
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mp-568841
|
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| 220
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Np3Te4
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hard_negative
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mp-568959
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La4As3
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mp-569335
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Sm2C3
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mp-569849
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| 220
|
Li15Si4
|
hard_negative
| true
| 60
| 0
| 0
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| true
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[
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mp-570181
|
[
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| 220
|
Np3Se4
|
hard_negative
| false
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| -1.378735
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[
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mp-570606
|
[
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| 220
|
Pr4Ge3
|
hard_negative
| false
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| 0
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| true
|
[
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mp-570759
|
[
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| 220
|
Tb4Bi3
|
hard_negative
| false
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| 0.058241
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[
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mp-571144
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[
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| 220
|
Sm3Te4
|
hard_negative
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[
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mp-571281
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Ge3N4
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mp-571336
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La4Pb3
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mp-571400
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Dy3Se4
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mp-626
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Gd3Se4
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mp-683
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Pr2C3
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Tb2C3
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hard_negative
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mp-722
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| 220
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Pr3Se4
|
hard_negative
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mp-787
|
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U3P4
|
hard_negative
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mp-879
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La3Te4
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mp-9544
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0.5,
0.75
],
[
0.5,
0.25,
0.207396000623703
],
[
0.25,
0.7926040291786194,
0
],
[
0.25,
0.9573959708213806,
0
],
[
0.5426040291786194,
0,
0.75
],
[
0,
0.25,
0.9573959708213806
],
[
0.9573959708213806,
0,
0.25
],
[
0,
0.75,
0.5426040291786194
],
[
0.75,
0.7073959708213806,
0
],
[
0,
0.25,
0.7926040291786194
],
[
0.75,
0.5426040291786194,
0
],
[
0.7073959708213806,
0,
0.75
],
[
0.7926040291786194,
0,
0.25
],
[
0,
0.75,
0.7073959708213806
]
] |
{
"a": 8.143054008483887,
"b": 8.143054008483887,
"c": 8.143054008483887,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 220
|
Er2C3
|
hard_negative
| false
| null | 0
| 0.057714
| -0.268009
| true
|
[
"metallic"
] | null |
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