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
CdTe
Cd
Te
Os
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.3066
-0.228806
-0.55
null
CdTe
Cd
Te
Mo
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.5232
-0.390448
-0.74
null
CdTe
Cd
Te
Hg
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.3864
-0.288358
-0.62
null
CdTe
Cd
Te
Os
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
0.1836
0.137015
-0.12
null
CdTe
Cd
Te
Y
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.1152
0.08597
-0.18
null
CdTe
Cd
Te
Ir
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
0.1152
0.08597
-0.18
null
CdTe
Cd
Te
Zr
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.3294
-0.245821
-0.57
null
CdTe
Cd
Te
Au
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.5346
-0.398955
-0.75
null
CdTe
Cd
Te
Be
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.4662
-0.34791
-0.69
null
CdTe
Cd
Te
Ti
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.3636
-0.271343
-0.6
null
CdTe
Cd
Te
P
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
0.7536
0.562388
0.38
null
CdTe
Cd
Te
Zn
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.4548
-0.339403
-0.68
null
CdTe
Cd
Te
I
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.831
-0.620149
-1.01
null
CdTe
Cd
Te
F
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.6486
-0.48403
-0.85
null
CdTe
Cd
Te
Tc
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.2838
-0.211791
-0.53
null
CdTe
Cd
Te
Ir
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.1152
0.08597
-0.18
null
CdTe
Cd
Te
Ru
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.09
-0.067164
-0.36
null
CdTe
Cd
Te
As
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
0.7308
0.545373
0.36
null
CdTe
Cd
Te
Cd
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.4206
-0.313881
-0.65
null
CdTe
Cd
Te
Cu
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.6144
-0.458507
-0.82
null
CdTe
Cd
Te
Re
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
0.0696
0.05194
-0.22
null
CdTe
Cd
Te
Tc
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.1608
0.12
-0.14
null
CdTe
Cd
Te
Te
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.3408
-0.254328
-0.58
null
CdTe
Cd
Te
B
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.6828
-0.509552
-0.88
null
CdTe
Cd
Te
Te
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.4548
-0.339403
-0.68
null
CdTe
Cd
Te
Cr
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.4662
-0.34791
-0.69
null
CdTe
Cd
Te
B
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.7854
-0.586119
-0.97
null
CdTe
Cd
Te
Mg
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.4548
-0.339403
-0.68
null
CdTe
Cd
Te
Co
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.4434
-0.330896
-0.67
null
CdTe
Cd
Te
W
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.3066
-0.228806
-0.55
null
CdTe
Cd
Te
N
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
0.2292
0.171045
-0.08
null
CdTe
Cd
Te
Sb
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.8334
0.62194
0.45
null
CdTe
Cd
Te
Cd
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.4548
-0.339403
-0.68
null
CdTe
Cd
Te
La
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.2406
0.179552
-0.07
null
CdTe
Cd
Te
Ga
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.6258
-0.467015
-0.83
null
CdTe
Cd
Te
Au
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.5916
-0.441493
-0.8
null
CdTe
Cd
Te
Zn
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
-0.432
-0.322388
-0.66
null
CdTe
Cd
Te
Hg
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.4434
-0.330896
-0.67
null
CdTe
Cd
Te
Ag
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.5916
-0.441493
-0.8
null
CdTe
Cd
Te
Zn
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.432
-0.322388
-0.66
null
CdTe
Cd
Te
Li
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.5826
0.434776
0.23
null
CdTe
Cd
Te
Sb
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
0.822
0.613433
0.44
null
CdTe
Cd
Te
Ru
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
-0.0558
-0.041642
-0.33
null
CdTe
Cd
Te
Zr
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.5688
-0.424478
-0.78
null
CdTe
Cd
Te
Nb
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.0696
0.05194
-0.22
null
CdTe
Cd
Te
Cu
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.546
-0.407463
-0.76
null
CdTe
Cd
Te
Au
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
-0.489
-0.364925
-0.71
null
CdTe
Cd
Te
B
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.5574
-0.41597
-0.77
null
CdTe
Cd
Te
C
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
-0.5004
-0.373433
-0.72
null
CdTe
Cd
Te
Fe
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.3978
-0.296866
-0.63
null
CdTe
Cd
Te
In
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.5916
-0.441493
-0.8
null
CdTe
Cd
Te
P
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.603
-0.45
-0.81
null
CdTe
Cd
Te
Os
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
0.2178
0.162537
-0.09
null
CdTe
Cd
Te
Ta
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.1836
0.137015
-0.12
null
CdTe
Cd
Te
Cd
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.4434
-0.330896
-0.67
null
CdTe
Cd
Te
Bi
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.936
0.698507
0.54
null
CdTe
Cd
Te
V
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
0.6054
0.451791
0.25
null
CdTe
Cd
Te
Nb
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.2154
-0.160746
-0.47
null
CdTe
Cd
Te
Cd
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
-0.3864
-0.288358
-0.62
null
CdTe
Cd
Te
Co
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.489
-0.364925
-0.71
null
CdTe
Cd
Te
Al
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.66
-0.492537
-0.86
null
CdTe
Cd
Te
Co
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
-0.489
-0.364925
-0.71
null
CdTe
Cd
Te
Si
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.0444
-0.033134
-0.32
null
CdTe
Cd
Te
Re
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.3774
0.281642
0.05
null
CdTe
Cd
Te
P
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.5346
-0.398955
-0.75
null
CdTe
Cd
Te
Cl
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.5802
-0.432985
-0.79
null
CdTe
Cd
Te
Ge
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.4206
-0.313881
-0.65
null
CdTe
Cd
Te
Au
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.4776
-0.356418
-0.7
null
CdTe
Cd
Te
Ca
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.2406
0.179552
-0.07
null
CdTe
Cd
Te
As
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.603
-0.45
-0.81
null
CdTe
Cd
Te
Si
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.432
-0.322388
-0.66
null
CdTe
Cd
Te
Fe
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.546
-0.407463
-0.76
null
CdTe
Cd
Te
C
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
0.6738
0.502836
0.31
null
CdTe
Cd
Te
V
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
0.48
0.358209
0.14
null
CdTe
Cd
Te
Ag
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.5232
-0.390448
-0.74
null
CdTe
Cd
Te
Hf
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.5688
-0.424478
-0.78
null
CdTe
Cd
Te
Nb
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
0.9702
0.72403
0.57
null
CdTe
Cd
Te
Sc
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.603
-0.45
-0.81
null
CdTe
Cd
Te
B
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
1.3578
1.013284
0.91
null
CdTe
Cd
Te
As
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.3522
-0.262836
-0.59
null
CdTe
Cd
Te
Br
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.5574
-0.41597
-0.77
null
CdTe
Cd
Te
W
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
0.708
0.528358
0.34
null
CdTe
Cd
Te
Cu
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
-0.546
-0.407463
-0.76
null
CdTe
Cd
Te
Bi
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
0.9246
0.69
0.53
null
CdTe
Cd
Te
Mo
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
0.1722
0.128507
-0.13
null
CdTe
Cd
Te
Na
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.7194
0.536866
0.35
null
CdTe
Cd
Te
Cr
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.4092
-0.305373
-0.64
null
CdTe
Cd
Te
W
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
0.708
0.528358
0.34
null
CdTe
Cd
Te
W
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
0.8562
0.638955
0.47
null
CdTe
Cd
Te
I
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.546
-0.407463
-0.76
null
CdTe
Cd
Te
Li
0
int_3
M_i_Cd_site
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3
2
1.34
6.63
10.6
0.508
-0.5346
-0.398955
-0.75
null
CdTe
Cd
Te
Cu
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.5232
-0.390448
-0.74
null
CdTe
Cd
Te
Cr
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
-0.2268
-0.169254
-0.48
null
CdTe
Cd
Te
Ag
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
-0.5004
-0.373433
-0.72
null
CdTe
Cd
Te
Mn
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.5232
-0.390448
-0.74
null
CdTe
Cd
Te
Li
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
-0.546
-0.407463
-0.76
null
CdTe
Cd
Te
Tc
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
-0.1926
-0.143731
-0.45
null
CdTe
Cd
Te
Mo
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
0.4458
0.332687
0.11
null
CdTe
Cd
Te
Be
0
int_5
M_i_Te_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
2
1.34
6.63
10.6
0.508
-0.4092
-0.305373
-0.64
null
CdTe
Cd
Te
Li
0
int_neut
M_i_neut_site
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
3
2
1.34
6.63
10.6
0.508
-0.4776
-0.356418
-0.7
null