host_material
string | host_element_a
string | host_element_b
string | impurity
string | removed_element
string | site_type
string | site
string | is_a_latt
int64 | is_interstitial
int64 | is_interstitial_a
int64 | is_interstitial_b
int64 | is_interstitial_n
int64 | M_Al
int64 | M_As
int64 | M_Cd
int64 | M_Ga
int64 | M_In
int64 | M_P
int64 | M_S
int64 | M_Sb
int64 | M_Se
int64 | M_Te
int64 | M_i_Cd_site
int64 | M_i_S_site
int64 | M_i_Se_site
int64 | M_i_Te_site
int64 | M_i_neut_site
int64 | charge_from
int64 | charge_to
int64 | host bandgap_[eV]
float64 | host lattice constant_[Ang.]
float64 | host_epsilon
float64 | ba_shift
float64 | mba_pbe
float64 | mba_pbe_gapfrac
float64 | pbe defect level (relative to VBM)_[eV]
float64 | hse defect level (relative to VBM)_[eV]
float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
AlSb
|
Al
|
Sb
|
Bi
|
Sb
|
5
|
M_Sb
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 1.7
| 6.12
| 12.04
| 0.413757
| -1.60567
| -0.944512
| -1.56315
| null |
AlSb
|
Al
|
Sb
|
Bi
|
Sb
|
5
|
M_Sb
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 1.7
| 6.12
| 12.04
| 0.413757
| -1.28886
| -0.758153
| -1.28524
| null |
AlSb
|
Al
|
Sb
|
Bi
|
Sb
|
5
|
M_Sb
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 1.7
| 6.12
| 12.04
| 0.413757
| -0.97815
| -0.575382
| -1.01269
| null |
AlSb
|
Al
|
Sb
|
Bi
|
Sb
|
5
|
M_Sb
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 1.7
| 6.12
| 12.04
| 0.413757
| -0.4151
| -0.244176
| -0.518791
| null |
AlSb
|
Al
|
Sb
|
Bi
|
Sb
|
5
|
M_Sb
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1.7
| 6.12
| 12.04
| 0.413757
| -0.05239
| -0.030818
| -0.200618
| null |
AlSb
|
Al
|
Sb
|
Bi
|
Sb
|
5
|
M_Sb
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -1
| 1.7
| 6.12
| 12.04
| 0.413757
| 1.47927
| 0.870159
| 1.142939
| null |
AlSb
|
Al
|
Sb
|
Bi
|
Sb
|
5
|
M_Sb
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -1
| -2
| 1.7
| 6.12
| 12.04
| 0.413757
| 1.76585
| 1.038735
| 1.39433
| null |
AlSb
|
Al
|
Sb
|
Bi
|
Sb
|
5
|
M_Sb
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2
| -3
| 1.7
| 6.12
| 12.04
| 0.413757
| 2.01935
| 1.187853
| 1.61669
| null |
AlSb
|
Al
|
Sb
|
Bi
|
Sb
|
5
|
M_Sb
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -3
| -4
| 1.7
| 6.12
| 12.04
| 0.413757
| 2.27414
| 1.337729
| 1.8402
| null |
AlSb
|
Al
|
Sb
|
Bi
|
Sb
|
5
|
M_Sb
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -4
| -5
| 1.7
| 6.12
| 12.04
| 0.413757
| 2.52905
| 1.487676
| 2.06377
| null |
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